490	466	952	0:SP3_SP3_SP3	C	C[6,6]	S	4:4:1:1:	4:4:3:4:	3:4:1:1:	C[6,6]-4:S-4:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-3:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	C[6,6](C[6,6]C[6]2H)(C[6]C[3,6]HH)(C[6]C[6]O)(CHHS)	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	C(C[6,6]C[6,6]C[6]2)(SC[6a]OO)(H)2	C[6,6](C[6,6]C[6]2H)(C[6]C[3,6]HH)(C[6]C[6]O)(CHHS){1|O<2>,3|C<4>,6|H<1>}	S(C[6a]C[6a]2)(CC[6,6]HH)(O)2	116.7510	0.000	1	116.7510	0.000	1	116.7510	0.000	1	116.7510	0.000	1	113.7367	10.507	3	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6,6]	S	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[6,6]-4:S-4:H-1:H-1:	C[4,6,6]-4:C[6,6]-4:C-4:H-1:	C-4:C-4:O-1:O-1:	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CHHS)(H)	S(CC[6,6]HH)(CCHH)(O)2	C(C[6,6]C[4,6,6]C[6,6]H)(SCOO)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CHHS)(H){3|C<4>,4|H<1>}	S(CC[6,6]HH)(CCHH)(O)2	112.2295	2.717	2	112.2295	7.384	2	112.2295	7.384	2	112.2295	7.384	2	113.7367	10.507	3	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[6]-4:S-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:O-1:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HH)2(CC[6a]HS)(H)	S(CC[6a]C[6]H)(CH3)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SCOO)(H)	C[6](C[6]C[6]HH)2(CC[6a]HS)(H){1|C<4>,4|H<1>}	S(CC[6a]C[6]H)(CH3)(O)2	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	109.2190	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	3:4:4:2:	4:4:4:1:	4:3:1:1:	C[6a]-3:C[6]-4:S-4:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C[6a]-3:O-1:O-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CS)(H)	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CS)(H){1|C<4>,1|O<1>,2|H<1>}	S(CC[6a]C[6]C)(C[6a]C[6a]2)(O)2	107.8180	0.188	2	107.8180	0.035	2	107.8180	0.035	2	107.8180	0.035	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	3:2:4:1:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CHHS)(H)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6,6])(CHHS)(H){1|C<4>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	113.8090	0.000	1	113.8090	0.000	1	113.8090	0.000	1	113.8090	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	3:3:4:4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[5a,6]-3:N[6]-3:C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CHHS)(CH3)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5a,6]N[6]C)(SC[6a]OO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(N[6]C[6]S)(CHHS)(CH3){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	122.1430	0.000	1	122.1430	0.000	1	122.1430	0.000	1	121.0770	2.273	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	3:3:4:4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CHHS)(CH3)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CHHS)(CH3){1|H<1>,4|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	120.0110	0.000	1	120.0110	0.000	1	120.0110	0.000	1	121.0770	2.273	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	3:4:2:4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[6a]-3:C[6]-4:O[6]-2:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	C[6](C[6a]C[6a]2)(C[6]O[6]HH)(O[6]O[6])(CHHS)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6a]C[6]O[6])(SC[6a]OO)(H)2	C[6](C[6a]C[6a]2)(C[6]O[6]HH)(O[6]O[6])(CHHS){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	120.6350	0.000	1	120.6350	0.000	1	120.6350	0.000	1	120.6350	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CHHS)(H)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]HH)(CHHS)(H){1|Cl<1>,1|O<2>,3|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	115.0230	0.000	1	115.0230	0.000	1	114.1485	1.530	2	114.1485	1.530	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CHHS)(H)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(SC[6a]OO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]S[6]HH)(CHHS)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	113.2740	0.000	1	113.2740	0.000	1	114.1485	1.530	2	114.1485	1.530	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	3:4:4:4:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-4:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2C)(SC[6a]OO)(H)2	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CHHS)(CH3)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2C)(SC[6a]OO)(H)2	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CHHS)(CH3){1|O<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	120.3530	0.918	2	120.3530	0.842	2	120.3530	0.842	2	120.3530	0.842	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[6]-4:S-4:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:O-1:O-1:O-1:	C(C[6]C[6]O[6]H)(SO3)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHS)(H)	S(CC[6]HH)(O)3	C(C[6]C[6]O[6]H)(SO3)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHS)(H){1|C<4>,2|H<1>,2|O<2>}	S(CC[6]HH)(O)3	115.4610	0.000	1	115.4610	0.000	1	115.4610	0.000	1	115.4610	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(CHHS)(H)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(SC[6a]OO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]O)(CHHS)(H){4|C<4>,4|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	112.5460	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	4:3:4:2:	3:4:1:1:	C[6]-4:S-4:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2O)(SC[6a]OO)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CHHS)(OH)	S(C[6a]C[6a]2)(CC[6]HH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(H)2	C[6](C[6]C[6a]C[6]H)(C[6]C[6]H)(CHHS)(OH){1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(CC[6]HH)(O)2	121.5520	0.259	2	121.5520	0.067	2	121.5520	0.067	2	121.5520	0.067	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[6]-4:S-4:Br-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(CBrHS)(H)	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(Br)(H)	C[6](C[6]C[6]CS)(C[6]C[6]HH)(CBrHS)(H){1|C<3>,1|S<4>,2|H<1>}	S(C[6a]C[6a]2)(CC[6]BrH)(O)2	108.9070	0.000	1	108.9070	0.000	1	108.9070	0.000	1	108.9070	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	4:4:4:2:	3:4:1:1:	C[6]-4:S-4:Cl-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	C[6](C[6]C[6]HH)2(CClHS)(OH)	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	C(C[6]C[6]2O)(SC[6a]OO)(Cl)(H)	C[6](C[6]C[6]HH)2(CClHS)(OH){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(CC[6]ClH)(O)2	117.8800	0.146	2	117.8800	0.021	2	117.8800	0.021	2	117.8800	0.021	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:1:1:	4:4:4:2:	4:3:1:1:	C[6]-4:S-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:N-3:O-1:O-1:	C(C[6]C[6]2O)(SNOO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHS)(OH)	S(CC[6]HH)(NCC)(O)2	C(C[6]C[6]2O)(SNOO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHS)(OH){2|C<4>,3|H<1>}	S(CC[6]HH)(NCC)(O)2	116.9440	0.805	2	116.9440	0.648	2	116.9440	0.648	2	116.9440	0.648	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:2:1:	4:3:4:1:	3:4:1:1:	C[6]-4:S-4:C-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(CCHS)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(CCHS)(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(CC[6]CH)(O)2	111.7320	0.000	1	111.7320	0.000	1	111.7320	0.000	1	111.7320	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:3:1:	4:4:4:1:	3:4:1:1:	C[6]-4:S-4:C-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(CCHS)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]2H)(SC[6a]OO)(CCH)(H)	C[6](C[6]N[6]CH)(C[6]O[6]HH)(CCHS)(H){1|C<4>,1|S<4>}	S(C[6a]C[6a]2)(CC[6]CH)(O)2	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	111.3560	0.000	1	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:4:1:	3:3:4:4:	4:4:1:1:	C[6]-4:S-4:S-4:H-1:	C[6]-3:C[6]-3:C-4:S-4:	C-4:C-4:O-1:O-1:	C(C[6]C[6]2S)(SCOO)2(H)	C[6](C[6]N[6]O)2(CHSS)(SCOO)	S(CC[6]HS)(CH3)(O)2	C(C[6]C[6]2S)(SCOO)2(H)	C[6](C[6]N[6]O)2(CHSS)(SCOO){1|C<3>,2|C<4>}	S(CC[6]HS)(CH3)(O)2	116.7235	14.028	2	116.7235	196.793	2	116.7235	196.793	2	116.7235	196.793	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:4:1:	4:2:4:1:	3:4:1:1:	C[6]-4:S-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CCHH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(CC[6]CH)(O)2	111.4560	0.000	1	111.4560	0.000	1	111.6760	0.097	2	111.6760	0.097	2	115.3850	28.247	26	115.2144	26.232	29
490	466	952	0:SP3_SP3_SP3	C	C[6]	S	4:4:4:1:	4:2:4:1:	3:4:1:1:	C[6]-4:S-4:C-4:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:O-1:O-1:	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H)	S(C[6a]C[6a]2)(CC[6]CH)(O)2	C(C[6]C[6]O[6]H)(SC[6a]OO)(CN[6]HH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHS)(H){1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(CC[6]CH)(O)2	111.8960	0.000	1	111.8960	0.000	1	111.6760	0.097	2	111.6760	0.097	2	115.3850	28.247	26	115.2144	26.232	29
490	466	956	0:SP3_SP2_SP3	C	C[3x6]	N	4:3:1:1:	3:3:2:4:	4:3:1:	C[3x6]-4:N-3:H-1:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:O[6,6]-2:C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(O[6,6]O[6,6])(CHHN)	N(CC[3x6]HH)(CC[6a]O)(H)	C(C[3x6]C[6,6,6a]2O[6,6])(NCH)(H)2	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(O[6,6]O[6,6])(CHHN){1|C<4>,2|H<1>,4|C<3>}	N(CC[3x6]HH)(CC[6a]O)(H)	113.5985	0.627	4	113.5985	0.393	4	113.5985	0.393	4	113.5985	0.393	4	112.2316	2.579	10	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[3x6]	N	4:4:3:1:	3:3:4:4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN)	N(CC[3x6]CH)(CCO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N(CC[3x6]CH)(CCO)(H)	111.1560	0.000	1	111.1560	0.000	1	110.1710	1.940	2	110.1710	1.940	2	112.2316	2.579	10	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[3x6]	N	4:4:3:1:	3:3:4:4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N(CC[3x6]CH)(COO)(H)	109.1860	0.000	1	109.1860	0.000	1	110.1710	1.940	2	110.1710	1.940	2	112.2316	2.579	10	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[3x6]	N	4:4:3:1:	4:4:4:4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	N(CC[3x6]CH)(COO)(H)	C(C[3x6]C[6,6]3)(CCHH)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	N(CC[3x6]CH)(COO)(H)	112.6675	0.612	2	112.6675	0.374	2	111.8950	1.225	4	111.8950	1.225	4	112.2316	2.579	10	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[3x6]	N	4:4:3:1:	4:4:4:4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	N(CC[3x6]CH)(CCS)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	N(CC[3x6]CH)(CCS)(H)	111.7990	0.000	1	111.7990	0.000	1	111.8950	1.225	4	111.8950	1.225	4	112.2316	2.579	10	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[3x6]	N	4:4:3:1:	4:4:4:4:	4:3:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-3:H-1:	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	N(CC[3x6]CH)(CC[6a]H)(H)	C(C[3x6]C[6,6]3)(CH3)(NCH)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	N(CC[3x6]CH)(CC[6a]H)(H)	110.4460	0.000	1	110.4460	0.000	1	111.8950	1.225	4	111.8950	1.225	4	112.2316	2.579	10	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:1:1:	4:4:3:4:	4:3:1:	C[6,6]-4:N-3:H-1:H-1:	C[3x6]-4:C[3x6]-4:C-3:C-4:	C-4:C-3:H-1:	C(C[6,6]C[3x6]2C)(NCH)(H)2	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CHHN)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[3x6]2C)(NCH)(H)2	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]O)(CHHN){2|C<4>,8|H<1>}	N(CC[6,6]HH)(CC[6a]O)(H)	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[6,6]-4:N-3:H-1:H-1:	C[4,6,6]-4:C[6,6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CHHN)(H)	N(CC[6,6]HH)(CC[6a]O)(H)	C(C[6,6]C[4,6,6]C[6,6]H)(NCH)(H)2	C[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]HH)(CHHN)(H){3|C<4>,4|H<1>}	N(CC[6,6]HH)(CC[6a]O)(H)	112.1255	0.364	2	112.1255	0.133	2	112.1255	0.133	2	112.1255	0.133	2	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6,6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(CHHN)	N(CC[6,6]HH)(COO)(H)	C(C[6,6]C[6,6]C[6]2)(NCH)(H)2	C[6,6](C[6,6]C[6]O[6]H)(C[6]C[6]HH)(C[6]O[6]HH)(CHHN){2|C<4>,4|H<1>}	N(CC[6,6]HH)(COO)(H)	114.1040	0.000	1	114.1040	0.000	1	114.1040	0.000	1	114.1040	0.000	1	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:3:1:	3:3:4:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	N[3x6]-3:P[3x6]-3:C-4:H-1:	C-4:C[6a]-3:H-1:	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(NC[6a]H)(H)	C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(CC[6a]HN)(H)	N(CC[6,6]C[6a]H)(C[6a]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)(NC[6a]H)(H)	C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(CC[6a]HN)(H){2|N<3>,8|H<1>}	N(CC[6,6]C[6a]H)(C[6a]C[6a]2)(H)	106.7680	1.397	2	106.7680	1.952	2	106.7680	1.952	2	106.7680	1.952	2	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:3:1:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C[6,6]-4:N[3x6]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H)	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H){2|C<4>,5|H<1>}	N(CC[6,6]C[6a]H)(CC[6a]O)(H)	109.6350	0.000	1	109.6350	0.000	1	108.2927	2.626	4	108.2212	1.995	5	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:3:1:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C[6,6]-4:N[3x6]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H)	N(CC[6,6]C[6a]H)(CNS)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NCH)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H){2|C<4>,5|H<1>}	N(CC[6,6]C[6a]H)(CNS)(H)	107.8453	1.655	3	107.8453	2.739	3	108.2927	2.626	4	108.2212	1.995	5	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:3:1:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C[6,6]-4:N[3x6]-3:C-4:H-1:	C-4:C[4a]-3:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NC[4a]H)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H)	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NC[4a]H)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H){2|C<4>,5|H<1>}	N(CC[6,6]C[6a]H)(C[4a]C[4a]2)(H)	107.9350	0.000	1	107.9350	0.000	1	107.9350	0.000	1	108.2212	1.995	5	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:3:3:	3:3:4:1:	4:3:1:	C[6,6]-4:C[6a]-3:C[6a]-3:N-3:	N[3x6]-3:P[3x6]-3:C-4:H-1:	C-4:C[6a]-3:H-1:	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)2(NC[6a]H)	C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(CC[6a]2N)(H)	N(CC[6,6]C[6a]2)(C[6a]C[6a]2)(H)	C(C[6,6]N[3x6]P[3x6]H)(C[6a]C[6a]2)2(NC[6a]H)	C[6,6](N[3x6]C[6,6]2)(P[3x6]C[6,6]2)(CC[6a]2N)(H){2|N<3>,8|H<1>}	N(CC[6,6]C[6a]2)(C[6a]C[6a]2)(H)	103.4440	0.000	1	103.4440	0.000	1	103.4440	0.000	1	103.4440	0.000	1	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6,6]	N	4:3:3:3:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:C-3:	C[4,6,6]-4:C[6,6]-3:C-4:H-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[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CC[6a]CN)(H)	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[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CC[6a]CN)(H){2|H<1>,4|C<4>}	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	104.8180	0.000	1	104.8180	0.000	1	104.8180	0.000	1	104.8180	0.000	1	108.7989	11.126	13	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	3:4:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6,6a]C)(C[6]C[6]HH)(CC[6a]HN)(H){2|C<3>,2|H<1>}	N(CC[6a]C[6]H)(COO)(H)	106.0180	0.000	1	106.0180	0.000	1	107.6210	5.139	2	107.6210	5.139	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	3:4:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(CCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6a]C[6])(C[6]C[6]HH)(CC[6a]HN)(H){1|C<4>,2|C<3>,3|H<1>}	N(CC[6a]C[6]H)(CCO)(H)	109.2240	0.000	1	109.2240	0.000	1	107.6210	5.139	2	107.6210	5.139	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HN)(H){1|C<4>,4|H<1>}	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	106.2080	0.916	2	106.2080	0.840	2	106.8165	0.836	4	106.8165	0.836	4	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(CC[6a]HN)(H){1|C<4>,2|H<1>}	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	107.4250	0.434	2	107.4250	0.188	2	106.8165	0.836	4	106.8165	0.836	4	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:3:4:2:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:C-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CC[6a]HN)(CN)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2C)(NCH)(H)	C[6](C[6]C[6,6a]HH)(C[6]N[6]O)(CC[6a]HN)(CN){2|C<3>}	N(CC[6a]C[6]H)(COO)(H)	110.0410	0.000	1	110.0410	0.000	1	110.0410	0.000	1	110.0410	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:4:4:1:	4:3:1:	C[5]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H)	N(CC[5]C[6]H)(CC[5a]O)(H)	C(C[5]N[5]O[5])(C[6]C[6]2H)(NCH)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H){1|C<4>,4|H<1>}	N(CC[5]C[6]H)(CC[5a]O)(H)	111.9120	0.000	1	111.9120	0.000	1	111.9120	0.000	1	112.4535	0.586	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]HN)(H){1|C<3>,3|H<1>}	N(CC[6a]C[6]H)(SCO)(H)	112.9950	0.000	1	112.9950	0.000	1	112.9950	0.000	1	112.4535	0.586	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:4:4:1:	4:4:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6a]HN)(H){3|C<4>,4|H<1>}	N(CC[6a]C[6]H)(SC[6a]OO)(H)	109.2770	0.000	1	109.2770	0.000	1	109.2770	0.000	1	109.2770	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	3:4:3:1:	4:4:4:2:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:N-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]HN)(NN)	N(CC[6a]C[6]H)(COO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2N)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CC[6a]HN)(NN){1|C<4>,4|H<1>}	N(CC[6a]C[6]H)(COO)(H)	110.7665	0.415	2	110.7665	0.172	2	110.7665	0.172	2	110.7665	0.172	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:2:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:O[6]-2:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]O[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]O[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(O[6]C[6])(CHHN)(H){1|H<1>,4|C<3>}	N(CC[6]HH)(O)2	110.1400	0.000	1	110.1400	0.000	1	110.1400	0.000	1	110.1400	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:3:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[5a,6]-3:C[6]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	C[6](C[5a,6]C[5a,6]C[5a])(C[6]C[6]H)(CHHN)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>}	N(CC[6]HH)(O)2	109.9910	0.000	1	109.9910	0.000	1	109.9910	0.000	1	111.3695	3.270	8	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:3:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6]-3:C[6]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6]C[6]H)(NOO)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6]C[6]H)(NOO)(H)2	C[6](C[6,6]C[6,6]C[6])(C[6]C[6]H)(CHHN)(H){1|O<1>,1|O<2>,3|C<3>}	N(CC[6]HH)(O)2	111.3000	0.000	1	111.3000	0.000	1	111.3000	0.000	1	111.3695	3.270	8	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:3:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[5,6]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5])(CHHN)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>,2|O<2>}	N(CC[6]HH)(O)2	111.4870	0.000	1	111.4870	0.000	1	111.4870	0.000	1	111.3695	3.270	8	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:3:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CHHN)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N(CC[6]HH)(O)2	110.7277	1.572	3	110.7277	2.470	3	111.6356	5.154	5	111.3695	3.270	8	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:3:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]N)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]N)(CHHN)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	N(CC[6]HH)(O)2	112.9975	3.081	2	112.9975	9.492	2	111.6356	5.154	5	111.3695	3.270	8	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:3:4:4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]C)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHHN)(CH3)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]C)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CHHN)(CH3){1|H<1>,4|C<3>}	N(CC[6]HH)(O)2	113.2900	0.000	1	113.2900	0.000	1	113.2900	0.000	1	113.2900	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:3:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(CHHN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6,6a]C[6]C)(NCH)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]O[6]O)(CCHH)(CHHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[6]HH)(CC[6a]O)(H)	114.5000	0.000	1	114.5000	0.000	1	114.5000	0.000	1	114.5000	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:3:4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-3:C-4:	S-4:C-4:C-3:	C(C[6]C[6a]C[6]2)(NCS)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(CHHN)	N(SC[6a]OO)(CC[6]HH)(CCO)	C(C[6]C[6a]C[6]2)(NCS)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)(C[6]C[6]H)(CHHN){2|C<3>,2|C<4>,4|H<1>}	N(SC[6a]OO)(CC[6]HH)(CCO)	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	114.8910	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]C[6]CC)(CHHN)(H){2|C<3>,2|C<4>,2|H<1>}	N(CC[6]HH)(O)2	114.0850	0.000	1	114.0850	0.000	1	112.9505	2.574	2	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[5a,6]C[6]H)(NOO)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]CH)(CHHN)(H){1|H<1>,2|C<3>,2|C<4>}	N(CC[6]HH)(O)2	111.8160	0.000	1	111.8160	0.000	1	112.9505	2.574	2	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CHHN)(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N(CC[6]HH)(O)2	113.3660	0.000	1	112.4500	1.678	2	112.4500	1.678	2	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[5,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]2C[6])(CHHN)(H){1|O<2>,2|C<3>,2|C<4>,2|O<1>,3|H<1>}	N(CC[6]HH)(O)2	111.5340	0.000	1	112.4500	1.678	2	112.4500	1.678	2	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHN)(H){1|C<4>,1|N<3>,1|O<2>,2|C<3>,4|H<1>}	N(CC[6]HH)(O)2	111.8370	0.000	1	111.5910	0.121	2	113.3688	4.383	4	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6,6]C[6]H)(CHHN)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N(CC[6]HH)(O)2	111.3450	0.000	1	111.5910	0.121	2	113.3688	4.383	4	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6,6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CHHN)(H){1|C<4>,1|O<2>,2|O<1>,3|C<3>,3|H<1>}	N(CC[6]HH)(O)2	115.1465	0.622	2	115.1465	0.386	2	113.3688	4.383	4	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3x6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[3x6]HH)(CHHN)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N(CC[6]HH)(O)2	109.8780	0.000	1	109.8780	0.000	1	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CC)(CHHN)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N(CC[6]HH)(O)2	112.0450	0.000	1	112.0450	0.000	1	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CHHN)(H){1|H<1>,1|N<2>,1|O<1>,2|C<3>}	N(CC[6]HH)(O)2	109.4580	0.622	2	111.8582	5.099	5	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CH)(CHHN)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N(CC[6]HH)(O)2	113.4583	0.634	3	111.8582	5.099	5	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]CN)(CHHN)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N(CC[6]HH)(O)2	111.9345	0.520	2	111.9345	0.270	2	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N(CC[6]HH)(O)2	114.1510	0.000	1	111.7194	4.001	5	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	N(CC[6]HH)(O)2	111.8395	2.150	2	111.7194	4.001	5	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N(CC[6]HH)(O)2	109.4170	0.000	1	111.7194	4.001	5	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H){2|C<3>,2|H<1>,2|O<2>}	N(CC[6]HH)(O)2	111.3500	0.000	1	111.7194	4.001	5	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6a]C[6]H)(CHHN)(H){2|H<1>,2|O<2>,4|C<3>}	N(CC[6]HH)(O)2	115.8370	0.000	1	115.8370	0.000	1	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6a]C[6]H)(NOO)(H)2	C[6](C[6,6a]C[6a,6a]C[6,6a])(C[6]C[6]HH)(CHHN)(H){1|C<4>,2|O<2>,3|C<3>}	N(CC[6]HH)(O)2	113.0500	0.000	1	113.0500	0.000	1	112.0354	3.832	16	112.3685	3.537	24	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:3:	3:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2C)(NC[6a]H)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(CNO){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]HH)(H)	114.5975	1.528	2	114.5975	2.335	2	114.0993	1.912	3	114.0993	1.912	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:3:	3:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:C-3:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2C)(NC[6a]H)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CHHN)(COO){2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]HH)(H)	113.1030	0.000	1	113.1030	0.000	1	114.0993	1.912	3	114.0993	1.912	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-4:C-4:	C[6a]-3:S-4:C-4:	C(C[6]C[6a]C[6]2)(NC[6a]S)(H)2	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)2(CHHN)	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	C(C[6]C[6a]C[6]2)(NC[6a]S)(H)2	C[6](C[6a]C[5a,6a]C[6a])(C[6]C[6]HH)2(CHHN){1|N<3>,1|O<2>,3|C<3>,4|H<1>}	N(C[6a]C[6a]2)(SC[6a]OO)(CC[6]HH)	115.1360	0.000	2	115.1360	0.000	2	115.1360	0.000	2	115.1360	0.000	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	3:4:4:4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6a]-3:C[6]-4:C[6]-4:C-4:	C-4:O-1:O-1:	C(C[6]C[6a]C[6]2)(NOO)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CHHN)	N(CC[6]HH)(O)2	C(C[6]C[6a]C[6]2)(NOO)(H)2	C[6](C[6a]C[6a]2)(C[6]C[6]HH)2(CHHN){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N(CC[6]HH)(O)2	110.8310	0.000	1	110.8310	0.000	1	110.8310	0.000	1	110.8310	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:2:4:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C-4:S[6]-2:S[6]-2:C-4:	C-4:C-4:C-3:	C(C[6]S[6]2C)(NCC)(H)2	C[6](CC[6a]HH)(S[6]C[6])2(CHHN)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]S[6]2C)(NCC)(H)2	C[6](CC[6a]HH)(S[6]C[6])2(CHHN){1|C<4>,4|H<1>}	N(CC[6a]HH)(CC[6]HH)(COO)	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C[6a]-3:C-4:C-4:	C(C[6]C[5,6]O[6]H)(NC[6a]C)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CHHN)(H)	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	C(C[6]C[5,6]O[6]H)(NC[6a]C)(H)2	C[6](C[5,6]C[5,6]O[5]H)(O[6]C[5,6])(CHHN)(H){2|C<4>,2|H<1>,2|O<2>}	N(C[6a]N[6a]2)(CC[6]HH)(CCHH)	112.2373	0.399	3	112.2373	0.159	3	112.2373	0.159	3	112.2373	0.159	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[5,5,6,6]-4:O[6]-2:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5,5,6,6]O[6]H)(NOO)(H)2	C[6](C[5,5,6,6]C[3,5,6]C[5,6,6]O[5,5])(O[6]C[6])(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[5,5,6,6]O[6]H)(NOO)(H)2	C[6](C[5,5,6,6]C[3,5,6]C[5,6,6]O[5,5])(O[6]C[6])(CHHN)(H){1|O<2>,4|C<4>,4|H<1>}	N(CC[6]HH)(O)2	109.3240	0.672	2	109.3240	0.451	2	109.3240	0.451	2	109.3240	0.451	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	N(CC[6]HH)(CCO)(H)	111.4520	0.000	1	111.4520	0.000	1	112.2845	3.979	4	112.2845	3.979	4	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	N(CC[6]HH)(CNS)(H)	114.4100	0.000	1	114.4100	0.000	1	112.2845	3.979	4	112.2845	3.979	4	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]N[5,6]HH)(O[6]C[6])(CHHN)(H)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]N[5,6]HH)(O[6]C[6])(CHHN)(H){2|C<4>,3|H<1>}	N(CC[6]HH)(CC[6a]O)(H)	109.9220	0.000	1	109.9220	0.000	1	112.2845	3.979	4	112.2845	3.979	4	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]O[6]H)(NCH)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CHHN)(H){1|C<4>,1|S<4>,2|H<1>}	N(CC[6]HH)(CC[6a]O)(H)	113.3540	0.000	1	113.3540	0.000	1	112.2845	3.979	4	112.2845	3.979	4	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[6]C[6]O[6]H)(NCC)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H)	N(CC[6]HH)(CCHH)(CCO)	C(C[6]C[6]O[6]H)(NCC)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(H){1|C<4>,2|H<1>,2|O<2>}	N(CC[6]HH)(CCHH)(CCO)	116.2080	0.000	1	116.2080	0.000	1	116.2080	0.000	1	116.2080	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:3:4:1:	3:3:4:	C[6]-4:N-3:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6]C[5,6]C[6]H)(NC[6a]2)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CHHN)(H)	N(C[6a]C[6a]2)2(CC[6]HH)	C(C[6]C[5,6]C[6]H)(NC[6a]2)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]C)(CHHN)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N(C[6a]C[6a]2)2(CC[6]HH)	114.3000	0.000	1	114.3000	0.000	1	114.3000	0.000	1	114.3000	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:3:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5,6]C[6]H)(NOO)(H)2	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]C[6]H)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(NOO)(H)2	C[6](C[5,6]C[5,6a]C[6,6a]C[5])(C[6]C[6]H)(CHHN)(H){1|N<3>,1|O<1>,5|C<3>}	N(CC[6]HH)(O)2	115.6640	0.000	1	115.6640	0.000	1	115.6640	0.000	1	115.6640	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:3:4:1:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]S[6]HH)(C[6]C[6]F)(CHHN)(H)	N(CC[6a]HH)(CC[6]HH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]S[6]HH)(C[6]C[6]F)(CHHN)(H){1|C<4>,1|H<1>,2|O<1>}	N(CC[6a]HH)(CC[6]HH)(COO)	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5,6]2H)(NOO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[5,6]2H)(NOO)(H)2	C[6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CHHN)(H){1|O<1>,2|C<4>,2|O<2>,3|H<1>}	N(CC[6]HH)(O)2	112.9700	0.000	1	112.9700	0.000	1	112.9700	0.000	1	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5,6]C[6]H)(NOO)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[5,6]C[6]H)(NOO)(H)2	C[6](C[5,6]C[5,6]O[5]H)(C[6]C[6]CH)(CHHN)(H){1|O<2>,2|C<4>,3|H<1>}	N(CC[6]HH)(O)2	112.3610	0.000	1	112.3610	0.000	1	112.3610	0.000	1	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6]C[6]H)(NOO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6,6]C[6]H)(NOO)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]BrH)(CHHN)(H){2|C<3>,3|H<1>,3|O<2>}	N(CC[6]HH)(O)2	109.3125	0.612	2	109.3125	0.374	2	109.3125	0.374	2	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]CC)(C[6]C[6]HH)(CHHN)(H){1|C<3>,1|H<1>,1|O<1>}	N(CC[6]HH)(O)2	112.2460	0.000	1	112.2460	0.000	1	113.2486	1.541	7	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]CC)2(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]CC)2(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(O)2	115.1550	0.000	1	115.1550	0.000	1	113.2486	1.541	7	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H){1|O<2>,2|C<4>,2|H<1>}	N(CC[6]HH)(O)2	111.4640	0.000	1	111.4640	0.000	1	113.2486	1.541	7	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|C<3>,1|H<1>,1|N<3>,1|S<1>}	N(CC[6]HH)(O)2	112.6920	0.000	1	113.4587	0.613	3	113.2486	1.541	7	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(O)2	113.8420	0.587	2	113.4587	0.613	3	113.2486	1.541	7	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CHHN)(H)	N(CC[6]HH)(O)2	C(C[6]C[6]2H)(NOO)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CHHN)(H){1|C<4>,1|H<1>,1|O<2>}	N(CC[6]HH)(O)2	113.4990	0.000	1	113.4990	0.000	1	113.2486	1.541	7	112.4269	3.404	11	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CHHN)(H)	N(CC[6]HH)(CC[5a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]CH)(CHHN)(H){1|H<1>,1|N<3>,2|C<3>}	N(CC[6]HH)(CC[5a]O)(H)	110.6740	0.000	1	110.6740	0.000	1	112.1180	4.631	12	112.1180	4.631	12	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(CCO)(H)	112.2354	2.452	5	112.2354	6.015	5	112.1180	4.631	12	112.1180	4.631	12	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[6]H)(H)	110.8747	2.456	3	110.8747	6.033	3	112.1180	4.631	12	112.1180	4.631	12	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|N<3>,4|H<1>}	N(CC[6]HH)(CC[6a]O)(H)	114.0250	0.389	2	114.0250	0.151	2	112.1180	4.631	12	112.1180	4.631	12	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]N[5a,6]C[5a]H)(C[6]C[6]CH)(CHHN)(H)	N(CC[6]HH)(CC[5a]O)(H)	C(C[6]C[6]2H)(NCH)(H)2	C[6](C[6]N[5a,6]C[5a]H)(C[6]C[6]CH)(CHHN)(H){1|N<2>,2|H<1>,3|C<3>}	N(CC[6]HH)(CC[5a]O)(H)	112.8910	0.000	1	112.8910	0.000	1	112.1180	4.631	12	112.1180	4.631	12	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:3:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:C-3:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CHHN)(H)	N(CC[6]HH)(CCO)(CNO)	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(CCO)(CNO)	113.6717	0.251	3	113.6717	0.063	3	113.6717	0.063	3	113.6717	0.063	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:C-4:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)(CC[6a]O)(CCHH)	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[6a]O)(CCHH)	114.6370	0.000	1	114.6370	0.000	1	114.5145	0.030	2	114.5145	0.030	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:3:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:C-4:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)(CC[6a]O)(CH3)	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[6a]O)(CH3)	114.3920	0.000	1	114.3920	0.000	1	114.5145	0.030	2	114.5145	0.030	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(CCHH)(COO)	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)(CCHH)(COO)	114.0330	0.000	1	114.0330	0.000	1	114.5200	0.474	2	114.5200	0.474	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:3:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6a]HH)(CC[6]HH)(CCO)	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){2|C<3>,2|H<1>}	N(CC[6a]HH)(CC[6]HH)(CCO)	115.0070	0.000	1	115.0070	0.000	1	114.5200	0.474	2	114.5200	0.474	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:2:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:O-1:O-1:	C(C[6]C[6]2O)(NOO)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CHHN)(OH)	N(CC[6]HH)(O)2	C(C[6]C[6]2O)(NOO)(H)2	C[6](C[6]C[6]HO)(C[6]O[6]HH)(CHHN)(OH){1|C<4>,1|H<1>,1|O<2>}	N(CC[6]HH)(O)2	109.2630	0.000	1	109.2630	0.000	1	109.2630	0.000	1	109.2630	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:2:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6]C[6]2O)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(OH)	N(CC[6]HH)(CCH)(H)	C(C[6]C[6]2O)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(OH){1|C<4>,4|H<1>}	N(CC[6]HH)(CCH)(H)	112.7340	0.000	1	112.7340	0.000	1	112.9210	0.070	2	112.9210	0.070	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:2:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6]C[6]2O)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(OH)	N(CC[6]HH)(CC[6]H)(H)	C(C[6]C[6]2O)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(OH){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[6]H)(H)	113.1080	0.000	1	113.1080	0.000	1	112.9210	0.070	2	112.9210	0.070	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	3:4:1:	C[6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6,6]C[6]C)(NC[6a]H)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3)	N(C[6a]C[6a]2)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]C)(NC[6a]H)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3){1|C<3>,3|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]HH)(H)	111.4740	1.196	2	111.4740	1.431	2	111.4740	1.431	2	112.1083	1.923	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	3:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2C)(NC[6a]H)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN)	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	C(C[6]C[6]2C)(NC[6a]H)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN){1|C<4>,4|H<1>}	N(C[6a]C[5a,6a]N[6a])(CC[6]HH)(H)	113.3770	0.000	1	113.3770	0.000	1	113.3770	0.000	1	112.1083	1.923	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-1:O-1:	C(C[6]C[6]2C)(NOO)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CHHN)(CH3)	N(CC[6]HH)(O)2	C(C[6]C[6]2C)(NOO)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CHHN)(CH3){1|C<3>,1|N<2>,2|H<1>}	N(CC[6]HH)(O)2	115.4600	0.000	1	115.4600	0.000	1	115.3525	0.023	2	115.3525	0.023	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:O-1:O-1:	C(C[6]C[6]2C)(NOO)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CHHN)(CH3)	N(CC[6]HH)(O)2	C(C[6]C[6]2C)(NOO)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CHHN)(CH3){1|C<3>,1|N<3>,2|H<1>}	N(CC[6]HH)(O)2	115.2450	0.000	1	115.2450	0.000	1	115.3525	0.023	2	115.3525	0.023	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3){1|C<3>,2|C<4>,4|H<1>}	N(CC[6]HH)(CCO)(H)	114.5175	0.018	2	114.5175	0.000	2	115.6615	1.953	4	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6,6]C[6]C)(NCH)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3){1|C<3>,3|C<4>,4|H<1>}	N(CC[6]HH)(CNS)(H)	116.8055	0.790	2	116.8055	0.624	2	115.6615	1.953	4	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN)	N(CC[6]HH)(CCO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN){1|C<4>,4|H<1>}	N(CC[6]HH)(CCO)(H)	114.9947	0.272	3	114.9947	0.074	3	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN)	N(CC[6]HH)(CC[5]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[5]O)(H)	114.3500	0.000	1	114.3500	0.000	1	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN)	N(CC[6]HH)(CC[6]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[6]O)(H)	114.8567	0.369	3	114.8567	0.136	3	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN)	N(CC[6]HH)(CC[6a]O)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN){1|C<4>,4|H<1>}	N(CC[6]HH)(CC[6a]O)(H)	114.2143	0.779	3	114.2143	0.607	3	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN){1|C<4>,4|H<1>}	N(CC[6]HH)(COO)(H)	114.9486	2.263	8	114.9486	5.121	8	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3)	N(CC[6]HH)(CNO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3){1|H<1>,1|N<3>,3|C<4>}	N(CC[6]HH)(CNO)(H)	114.5240	0.000	1	114.5240	0.000	1	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3)	N(CC[6]HH)(CNS)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3){1|H<1>,1|N<3>,3|C<4>}	N(CC[6]HH)(CNS)(H)	112.8620	0.000	1	112.8620	0.000	1	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3){1|H<1>,1|N<3>,3|C<4>}	N(CC[6]HH)(COO)(H)	113.8950	0.000	1	113.9515	0.006	2	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3)	N(CC[6]HH)(COO)(H)	C(C[6]C[6]2C)(NCH)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3){1|H<1>,1|N<4>,3|C<4>}	N(CC[6]HH)(COO)(H)	114.0080	0.000	1	113.9515	0.006	2	114.6102	2.071	22	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:3:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:N-3:H-1:	C(C[6]C[6]2C)(NHN)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3)	N(CC[6]HH)(NOO)(H)	C(C[6]C[6]2C)(NHN)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3){1|H<1>,1|N<4>,3|C<4>}	N(CC[6]HH)(NOO)(H)	113.7680	0.000	1	113.7680	0.000	1	113.7680	0.000	1	114.7348	2.080	27	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:2:1:	4:4:4:1:	4:4:3:	C[6]-4:N-3:C-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(NCC)(CC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6a]HH)(CC[6]CH)(CNO)	C(C[6]C[6]2H)(NCC)(CC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6a]HH)(CC[6]CH)(CNO)	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	113.3960	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	2:3:4:1:	4:3:1:	C[6]-4:C[6a]-3:N-3:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(COO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NCH)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H){2|C<4>}	N(CC[6a]C[6]H)(COO)(H)	107.9000	0.000	1	107.9000	0.000	1	107.9000	0.000	1	107.9000	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	3:3:4:1:	3:4:1:	C[6]-4:N-3:C-3:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6]C[6,6a]N[6]H)(NC[6a]H)(COO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCHN)(H)	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[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]N)(CCHN)(H){1|C<4>,2|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[6]CH)(H)	108.3730	0.000	1	108.3730	0.000	1	108.3730	0.000	1	108.3730	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	3:3:4:4:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[6]C[6]2C)(CCH)(NCH)(H)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHN)(CH3)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2C)(CCH)(NCH)(H)	C[6](C[6]C[6]O)(C[6]O[6]O)(CCHN)(CH3){1|H<1>,2|C<4>}	N(CC[6]CH)(CCO)(H)	112.6803	2.068	4	112.6803	4.278	4	112.6803	4.278	4	112.6803	4.278	4	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	3:4:4:1:	4:1:1:	C[6]-4:C[6]-3:N-3:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(CC[6]HN)(H)	N(CC[6]2H)(O)2	C(C[6]C[6,6a]C[6]H)(C[6]C[6]2)(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HN)(CC[6]HN)(H){1|O<2>,2|H<1>,3|C<3>}	N(CC[6]2H)(O)2	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:2:4:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHN)(H)	N(CC[6]CH)(CHO)(H)	C(C[6]C[6]O[6]H)(COO)(NCH)(H)	C[6](C[6]C[6]HH)(O[6]C[6])(CCHN)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	N(CC[6]CH)(CHO)(H)	112.2800	0.000	1	112.2800	0.000	1	112.2800	0.000	1	112.2800	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:3:4:1:	3:4:1:	C[6]-4:N-3:C-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHN)(H)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(COO)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCHN)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]CH)(H)	113.2370	0.000	1	113.2370	0.000	1	113.2370	0.000	1	113.2370	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:2:1:	4:4:4:	C[6]-4:C[6a]-3:N-3:H-1:	C[6]-4:C-4:O[6]-2:H-1:	C-4:S-4:C-4:	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	C[6](C[6]C[6]HH)(CC[6a]HN)(O[6]C[6])(H)	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	C(C[6]C[6]O[6]H)(C[6a]C[6a]2)(NCS)(H)	C[6](C[6]C[6]HH)(CC[6a]HN)(O[6]C[6])(H){1|C<4>,4|H<1>}	N(CC[6a]C[6]H)(SC[6a]OO)(CH3)	113.5130	0.000	1	113.5130	0.000	1	113.5130	0.000	1	113.5130	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|O<2>,4|H<1>}	N(CC[6]CH)(CC[6a]O)(H)	111.5260	0.000	1	111.5260	0.000	1	112.1030	0.666	2	112.1030	0.666	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHN)(H)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHN)(H){1|C<4>,1|H<1>,1|O<2>}	N(CC[6]CH)(CCO)(H)	112.6800	0.000	1	112.6800	0.000	1	112.1030	0.666	2	112.1030	0.666	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:1:	4:4:2:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	S-4:C-4:S-2:	C(C[6]C[6]2H)(CCH)(NSS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(SC[6a]OO)(CC[6]CH)(SN)	C(C[6]C[6]2H)(CCH)(NSS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(SC[6a]OO)(CC[6]CH)(SN)	112.4945	2.647	2	112.4945	7.005	2	112.4945	7.005	2	112.4945	7.005	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:C-1:	C-4:C-4:C-3:	C(C[6]C[6]2C)(CNO)(NCC)(H)	C[6](C[6]C[6]FH)2(CCHN)(C)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C[6](C[6]C[6]FH)2(CCHN)(C){1|C<4>,2|F<1>,2|H<1>}	N(CC[6]CH)(CCHH)(CCO)	113.3720	0.000	1	113.3720	0.000	1	113.3720	0.000	1	112.7975	0.660	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(CNO)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(CCCH)(CCO)	C(C[6]C[6]2H)(CNO)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(CCCH)(CCO)	112.2230	0.000	1	112.2230	0.000	1	112.2230	0.000	1	112.7975	0.660	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:4:	3:4:3:	C[6]-4:N-3:C-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C[6](C[6]C[6]FH)2(CCHN)(CH3)	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	C(C[6]C[6]2C)(NC[6a]C)(CNO)(H)	C[6](C[6]C[6]FH)2(CCHN)(CH3){1|C<4>,2|F<1>,2|H<1>}	N(C[6a]C[6a]2)(CC[6]CH)(CCO)	113.6660	0.000	1	113.6660	0.000	1	113.6660	0.000	1	113.6660	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:4:	4:3:4:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-3:C-4:	C(C[6]C[6]2C)(CNO)(NCC)(H)	C[6](C[6]C[6]FH)2(CCHN)(CH3)	N(CC[6]CH)(CC[6a]O)(CCHH)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C[6](C[6]C[6]FH)2(CCHN)(CH3){1|C<4>,2|F<1>,2|H<1>}	N(CC[6]CH)(CC[6a]O)(CCHH)	113.2083	1.031	3	113.2083	1.064	3	113.2083	1.064	3	113.2083	1.064	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:1:	4:4:4:4:	4:4:3:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:C-4:C-3:	C(C[6]C[6]2C)(CNO)(NCC)(H)	C[6](C[6]C[6]FH)2(CCHN)(CH3)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2C)(CNO)(NCC)(H)	C[6](C[6]C[6]FH)2(CCHN)(CH3){1|C<4>,2|F<1>,2|H<1>}	N(CC[6]CH)(CCHH)(CCO)	112.8250	0.000	1	112.8250	0.000	1	112.8250	0.000	1	112.8250	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:3:	3:3:4:1:	4:1:1:	C[6]-4:N-3:N-3:N-3:	C[6,6a]-3:C[6,6a]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6,6a]2H)(NOO)3	C[6](C[6,6a]C[6,6a]C[6a])2(CN3)(H)	N(CC[6]NN)(O)2	C(C[6]C[6,6a]2H)(NOO)3	C[6](C[6,6a]C[6,6a]C[6a])2(CN3)(H){1|C<4>,2|H<1>,4|C<3>}	N(CC[6]NN)(O)2	112.4027	0.995	3	112.4027	0.990	3	112.4027	0.990	3	112.4027	0.990	3	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:3:3:	3:3:4:1:	4:3:1:	C[6]-4:C[6a]-3:N-3:C-3:	C[6,6a]-3:C[6]-3:C-4:H-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[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CC[6a]CN)(H)	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[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CC[6a]CN)(H){1|N<3>,2|C<3>,2|H<1>}	N(CC[6a]C[6]C)(C[6a]C[6a]2)(H)	105.0285	0.508	2	105.0285	0.258	2	105.0285	0.258	2	105.0285	0.258	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:4:1:	3:3:4:4:	3:4:4:	C[6]-4:N-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	C(C[6]C[6]2C)(NC[6a]C)(CH3)(H)	C[6](C[6]O[6]O)2(CC[6a]HH)(CCHN){1|C<4>}	N(C[6a]C[6a,6a]C[6a])(CC[6]CH)(CCHH)	111.8330	0.000	1	111.8330	0.000	1	111.8330	0.000	1	111.8330	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:4:1:	4:4:4:1:	3:4:1:	C[6]-4:N-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(C[6a]C[6a]2)(CC[6]CH)(H)	C(C[6]C[6]2H)(NC[6a]H)(CCHN)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]CH)(H)	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:4:1:	4:4:4:1:	3:4:3:	C[6]-4:N-3:C-4:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(C[6a]C[6a]2)(CC[6]CH)(CCH)	C(C[6]C[6]2H)(NC[6a]C)(CCHH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[6]CH)(CCH)	111.6480	0.000	1	111.6480	0.000	1	111.6480	0.000	1	111.6480	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:3:4:4:	3:4:4:1:	3:4:1:	C[6]-4:N-3:C-4:C-4:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[6]C[6,6a]C[6]H)(NC[6a]H)(CH3)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CC)(CCCN)(H)	N(C[6a]C[6a]2)(CC[6]CC)(H)	C(C[6]C[6,6a]C[6]H)(NC[6a]H)(CH3)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[5a,6]CC)(CCCN)(H){1|H<1>,1|N<3>,3|C<3>}	N(C[6a]C[6a]2)(CC[6]CC)(H)	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	110.7650	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	2:2:4:4:	4:3:1:	C[5]-4:C[6]-4:N-3:H-1:	S[6]-2:S[6]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C[6](S[6]C[6])2(CC[5]HN)(CCHH)	N(CC[5]C[6]H)(CCO)(H)	C(C[5]C[5]O[5]H)(C[6]S[6]2C)(NCH)(H)	C[6](S[6]C[6])2(CC[5]HN)(CCHH){1|C<4>,4|H<1>}	N(CC[5]C[6]H)(CCO)(H)	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	111.8010	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	3:4:4:1:	4:4:1:	C[6]-4:C-4:N-3:H-1:	C[6]-3:C[6]-4:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CCHN)(H)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6,6a]C)(C[6]S[6]HH)(CCHN)(H){2|C<3>}	N(SC[6a]OO)(CC[6]CH)(H)	109.3175	3.862	2	109.3175	14.911	2	109.3175	14.911	2	109.3175	14.911	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	3:4:4:2:	4:3:1:	C[6]-4:C-4:N-3:H-1:	N[6]-3:C[6]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	C[6](N[6]C[6,6]H)(C[6]C[6]HH)(CCHN)(OH)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]N[6]O)(CH3)(NCH)(H)	C[6](N[6]C[6,6]H)(C[6]C[6]HH)(CCHN)(OH){1|C<4>,1|H<1>,2|C<3>}	N(CC[6]CH)(CCO)(H)	105.6890	0.000	1	105.6890	0.000	1	105.6890	0.000	1	105.6890	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	3:4:4:4:	4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C-4:O-1:O-1:	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCHN)(CH3)	N(CC[6]CH)(O)2	C(C[6]C[6,6a]C[6]C)(CH3)(NOO)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CCHN)(CH3){1|C<4>,1|H<1>,3|C<3>}	N(CC[6]CH)(O)2	112.6045	0.018	2	112.6045	0.000	2	112.6045	0.000	2	112.6045	0.000	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:2:4:1:	4:1:1:	C[6]-4:C-4:N-3:H-1:	C[5,6]-4:O[6]-2:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]N[6])(CCHN)(H)	N(CC[6]CH)(O)2	C(C[6]C[5,6]O[6]H)(CH3)(NOO)(H)	C[6](C[5,6]C[5,6]O[5]H)(O[6]N[6])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	N(CC[6]CH)(O)2	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	108.4050	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[6]C[6]2H)(CCHH)(NOO)(H)	C[6](C[6]C[6]OO)(C[6]C[6]C)(CCHN)(H)	N(CC[6]CH)(O)2	C(C[6]C[6]2H)(CCHH)(NOO)(H)	C[6](C[6]C[6]OO)(C[6]C[6]C)(CCHN)(H){1|C<3>,1|H<1>,1|O<2>}	N(CC[6]CH)(O)2	111.4510	0.000	1	111.4510	0.000	1	111.4510	0.000	1	111.4510	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CBrCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(COO)(H)	112.4410	0.416	2	112.4410	0.173	2	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(CCO)(H)	112.6307	2.104	3	112.6307	4.427	3	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CCHH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]CH)(CCO)(H)	109.7830	0.000	1	109.7830	0.000	1	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(COO)(H)	C(C[6]C[6]2H)(CClCH)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(COO)(H)	110.1655	0.749	2	110.1655	0.561	2	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHN)(H)	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(CNS)(H)	113.4600	0.000	1	113.4600	0.000	1	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(CCO)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<3>,1|C<4>,3|H<1>}	N(CC[6]CH)(CCO)(H)	110.3515	0.216	2	110.3515	0.047	2	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(CC[6a]O)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(CC[6a]O)(H)	110.1730	0.000	1	110.1730	0.000	1	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(CNS)(H)	C(C[6]C[6]2H)(CH3)(NCH)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(CNS)(H)	111.6610	0.000	1	111.6610	0.000	1	111.4527	2.499	13	111.4527	2.499	13	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:4:1:	C[5]-4:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-4:H-1:	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H)	N(CC[5]C[6]H)(SC[6a]OO)(H)	C(C[5]C[5]2Fe)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H){1|C<4>,4|H<1>}	N(CC[5]C[6]H)(SC[6a]OO)(H)	111.3550	0.000	1	111.3550	0.000	1	111.3550	0.000	1	111.3550	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:4:3:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(CCHH)(CCO)	C(C[6]C[6]2H)(CHHO)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(CCHH)(CCO)	111.2185	0.521	2	111.2185	0.272	2	111.2185	0.272	2	111.2185	0.272	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:3:3:	3:3:4:1:	4:3:1:	C[6]-4:C-4:C-3:N-3:	C[6,6a]-3:C[6]-3:C-4:O-1:	C-4:C-3:H-1:	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCCN)(O)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6,6a]C[6]O)(CH3)(COO)(NCH)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CCCN)(O){1|C<4>,1|H<1>,3|C<3>}	N(CC[6]CC)(CCO)(H)	104.9430	0.000	1	104.9430	0.000	1	104.9430	0.000	1	104.9430	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:4:3:	4:3:4:1:	4:3:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCN)(H)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CCCN)(H){1|C<4>,4|H<1>}	N(CC[6]CC)(CCO)(H)	109.0375	1.661	2	109.0375	2.759	2	109.0375	2.759	2	109.0375	2.759	2	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP2_SP3	C	C[6]	N	4:4:4:3:	4:4:4:1:	4:3:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCCN)(H)	N(CC[6]CC)(CCO)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6a]O[6]H)(C[6]C[6]HH)(CCCN)(H){1|C<4>,2|C<3>,2|H<1>}	N(CC[6]CC)(CCO)(H)	109.5250	0.000	1	109.5250	0.000	1	109.5250	0.000	1	109.5250	0.000	1	112.2403	6.195	192	112.0318	6.937	215
490	466	956	0:SP3_SP3_SP3	C	C[3x6]	N	4:3:1:1:	4:4:4:4:	4:4:4:	C[3x6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:C-4:C-4:	C(C[3x6]C[6,6]3)(NCC)(H)2	C[3x6](C[6,6]C[3x6]HH)3(CHHN)	N(CC[3x6]HH)(CN[5]HH)2	C(C[3x6]C[6,6]3)(NCC)(H)2	C[3x6](C[6,6]C[3x6]HH)3(CHHN){3|C<4>,3|H<1>}	N(CC[3x6]HH)(CN[5]HH)2	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	112.9865	5.689	2	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[3x6]	N	4:4:3:1:	3:3:4:4:	4:4:1:	C[3x6]-4:C-4:N-3:H-1:	C[6,6,6a]-3:C[6,6,6a]-3:C[5,6,6]-4:C-4:	C-4:C-4:H-1:	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN)	N(CC[3x6]CH)(CC[6a]HH)(H)	C(C[3x6]C[6,6,6a]2C[5,6,6])(CH3)(NCH)(H)	C[3x6](C[6,6,6a]C[6,6,6a]C[6a])2(C[5,6,6]C[5,6,6]C[5]H)(CCHN){1|C<4>,1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N(CC[3x6]CH)(CC[6a]HH)(H)	111.3000	0.000	1	111.3000	0.000	1	111.3000	0.000	1	111.3000	0.000	1	112.9865	5.689	2	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6,6]	N	4:3:3:1:	4:3:4:1:	4:4:1:	C[6,6]-4:C[6a]-3:N-3:H-1:	C[6,6]-4:N[3x6]-3:C-4:H-1:	C-4:S-4:H-1:	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H)	N(CC[6,6]C[6a]H)(SNOO)(H)	C(C[6,6]C[6,6]N[3x6]H)(C[6a]C[6a,6a]C[6a])(NHS)(H)	C[6,6](C[6,6]C[3x6]HH)(N[3x6]C[6,6]2)(CC[6a]HN)(H){2|C<4>,5|H<1>}	N(CC[6,6]C[6a]H)(SNOO)(H)	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	108.5130	22.876	2	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6,6]	N	4:3:3:3:	4:3:4:1:	4:3:1:	C[6,6]-4:C[6a]-3:N-3:C-3:	C[4,6,6]-4:C[6,6]-3:C-4:H-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[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CC[6a]CN)(H)	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[6,6](C[4,6,6]C[4,6]2H)(C[6,6]C[6,6]H)(CC[6a]CN)(H){2|H<1>,4|C<4>}	N(CC[6,6]C[6a]C)(C[6a]C[6a]2)(H)	105.1310	0.000	1	105.1310	0.000	1	105.1310	0.000	1	105.1310	0.000	1	108.5130	22.876	2	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	3:3:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]H)2(CC[6a]HN)(H)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]H)2(CC[6a]HN)(H){1|C<4>,2|H<1>}	N(CC[6a]C[6]H)(SCO)(H)	108.8320	0.000	1	108.8320	0.000	1	108.8320	0.000	1	108.8320	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	3:4:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-3:C[6]-4:C-4:F-1:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]HN)(F)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2F)(NHS)(H)	C[6](C[6]C[6,6a]O)(C[6]C[6]HH)(CC[6a]HN)(F){2|C<3>,2|H<1>}	N(CC[6a]C[6]H)(SCO)(H)	112.5050	0.000	1	112.5050	0.000	1	112.5050	0.000	1	112.5050	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	4:2:2:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C-4:S[6]-2:S[6]-2:H-1:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	C[6](CC[6a]HN)(S[6]C[6])2(H)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]S[6]2H)(NHS)(H)	C[6](CC[6a]HN)(S[6]C[6])2(H){1|C<4>,4|H<1>}	N(CC[6a]C[6]H)(SCO)(H)	108.8410	0.000	1	108.8410	0.000	1	108.8410	0.000	1	108.8410	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)(C[6]C[6]O)(CC[6a]HN)(H){1|C<4>,4|H<1>}	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	108.8390	0.867	2	108.8390	0.752	2	107.9870	2.553	3	108.5971	2.850	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C[6a]-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]S[6]HH)(C[6]C[6]O)(CC[6a]HN)(H){1|C<4>,2|H<1>}	N(CC[6a]C[6]H)(C[6a]C[6a]2)(H)	106.2830	0.000	1	106.2830	0.000	1	107.9870	2.553	3	108.5971	2.850	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]HN)(H){1|C<3>,2|H<1>}	N(CC[6a]C[6]H)(SCO)(H)	107.9500	0.228	2	109.0547	3.346	4	109.0547	3.346	4	108.5971	2.850	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	4:3:4:1:	4:3:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:S-3:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(SCO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[6a]HN)(H){1|C<4>,3|H<1>}	N(CC[6a]C[6]H)(SCO)(H)	110.1595	2.259	2	109.0547	3.346	4	109.0547	3.346	4	108.5971	2.850	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	3:4:3:1:	4:4:4:1:	4:4:1:	C[6a]-3:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-4:H-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6a]C[6a]2)(C[6]C[6]2H)(NHS)(H)	C[6](C[6]C[6]N[6]H)(C[6]C[6]HH)(CC[6a]HN)(H){3|C<4>,4|H<1>}	N(CC[6a]C[6]H)(SC[6a]OO)(H)	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	107.8060	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:3:4:4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]2C)(NC[6a]C)(H)2	C[6](C[6]C[6]O)2(CC[6a]HH)(CHHN)	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	C[6](C[6]C[6]O)2(CC[6a]HH)(CHHN){1|C<4>,4|H<1>}	N(C[6a]C[6a,6a]C[6a])(CC[6]HH)(CH3)	114.0160	0.000	1	114.0160	0.000	1	113.8835	0.035	2	113.8835	0.035	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:3:4:4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6]2C)(NC[6a]C)(H)2	C[6](C[6]O[6]O)2(CC[6a]HH)(CHHN)	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	C(C[6]C[6]2C)(NC[6a]C)(H)2	C[6](C[6]O[6]O)2(CC[6a]HH)(CHHN){1|C<4>}	N(C[6a]C[5,6a]C[6a])(CC[6]HH)(CH3)	113.7510	0.000	1	113.7510	0.000	1	113.8835	0.035	2	113.8835	0.035	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:3:4:4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6a]-3:C[6]-4:C-4:	S-4:C-4:H-1:	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]HH)(CHHN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6a]C[6a]C[6])(NHS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6a]C[6a]2)(C[6]C[6]HH)(CHHN){1|C<4>,4|C<3>,5|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	112.6755	1.145	2	112.6755	1.311	2	112.6755	1.311	2	112.6755	1.311	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:3:4:4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6,6a]-3:C[6]-4:C-4:	C-4:C-4:C-4:	C(C[6]C[6,6a]2C[6])(NCC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]C[6]H)(CHHN)	N(CC[6]HH)(CH3)2	C(C[6]C[6,6a]2C[6])(NCC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])2(C[6]C[6,6a]C[6]H)(CHHN){1|C<4>,3|H<1>,7|C<3>}	N(CC[6]HH)(CH3)2	120.3740	0.000	1	120.3740	0.000	1	120.3740	0.000	1	118.8335	4.746	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:3:4:4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	S-4:S-4:C-4:	C(C[6]C[6,6a]C[6]C)(NSS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CHHN)(CH3)	N(SC[6a]OO)2(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NSS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[6]O)(CHHN)(CH3){1|C<4>,1|H<1>,3|C<3>}	N(SC[6a]OO)2(CC[6]HH)	117.2930	0.000	1	117.2930	0.000	1	117.2930	0.000	1	118.8335	4.746	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CHHN)(H)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5a,6]C[6]H)(NHS)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]N[6]HH)(CHHN)(H){1|C<4>,1|N<3>,1|S<4>,2|C<3>}	N(SC[6a]OO)(CC[6]HH)(H)	113.1160	0.000	1	113.1160	0.000	1	113.1160	0.000	1	112.2650	0.626	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:S-4:H-1:	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6,6a]C[6]H)(NHS)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(H){1|C<4>,2|H<1>,3|C<3>}	N(CC[6]HH)(SCOO)(H)	112.1270	0.000	1	112.1270	0.000	1	112.1270	0.000	1	112.2650	0.626	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[6]2H)(NHS)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CHHN)(H)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	C[6](C[6]C[6a]C[6])(C[6]N[6]HH)(CHHN)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	N(SC[6a]OO)(CC[6]HH)(H)	111.5520	0.000	1	111.5520	0.000	1	111.5520	0.000	1	112.2650	0.626	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:4:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(CCHH)(CH3)	C(C[6]C[5a,6]C[6]H)(NCC)(H)2	C[6](C[5a,6]C[5a,6a]C[5a,6])(C[6]C[6]HH)(CHHN)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	N(CC[6]HH)(CCHH)(CH3)	112.5640	0.000	1	112.5640	0.000	1	112.5640	0.000	1	112.5640	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	3:4:4:4:	3:4:4:	C[6]-4:N-3:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:C-4:	C[6a]-3:C-4:C-4:	C(C[6]C[6,6a]C[6]C)(NC[6a]C)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(CHHO)	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	C(C[6]C[6,6a]C[6]C)(NC[6a]C)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHHN)(CHHO){1|C<4>,2|C<3>,3|H<1>}	N(C[6a]C[6a]2)(CC[4]HH)(CC[6]HH)	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:2:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]O[6]H)(NCC)(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(CHHN)(H)	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]O[6]H)(NCC)(H)2	C[6](C[6]S[6]HH)(O[6]C[6])(CHHN)(H){1|C<4>,3|O<1>}	N(CC[6a]HH)(CC[6]HH)2	113.3590	0.000	1	113.3590	0.000	1	113.3590	0.000	1	113.3590	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:2:4:2:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:C-4:C-4:	C(C[6]C[6]O[6]O)(NCC)(H)2	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHN)(OH)	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]O[6]O)(NCC)(H)2	C[6](C[6]C[5,6]HO)(O[6]C[6])(CHHN)(OH){1|C<4>,1|O<2>,3|H<1>}	N(CC[6a]HH)2(CC[6]HH)	109.5780	0.000	1	109.5780	0.000	1	109.7850	0.086	2	109.7850	0.086	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:2:4:2:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:O[6]-2:C-4:O-2:	C-4:C-4:C-4:	C(C[6]C[6]O[6]O)(NCC)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(OH)	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]O[6]O)(NCC)(H)2	C[6](C[6]C[6]HO)(O[6]C[6])(CHHN)(OH){1|C<4>,1|O<2>,3|H<1>}	N(CC[6a]HH)2(CC[6]HH)	109.9920	0.000	1	109.9920	0.000	1	109.7850	0.086	2	109.7850	0.086	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:3:4:1:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[5,6]C[6]H)(NHS)(H)2	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]O)(CHHN)(H)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[5,6]C[6]H)(NHS)(H)2	C[6](C[5,6]O[5,6]C[5]H)(C[6]C[6]O)(CHHN)(H){1|C<3>,1|C<4>,3|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	110.5990	0.000	1	110.5990	0.000	1	110.5990	0.000	1	109.8735	1.053	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:3:4:1:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6]-3:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[6,6]C[6]H)(NHS)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N)(CHHN)(H)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6,6]C[6]H)(NHS)(H)2	C[6](C[6,6]C[6,6]C[6]C)(C[6]C[6]N)(CHHN)(H){3|C<4>,5|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	109.1480	0.000	1	109.1480	0.000	1	109.1480	0.000	1	109.8735	1.053	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:3:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	S[6]-4:C[6]-3:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]S[6]H)(NCC)(H)2	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H)	N(CC[6a]HH)(CC[6]HH)2	C(C[6]C[6]S[6]H)(NCC)(H)2	C[6](S[6]C[6]OO)(C[6]O[6]O)(CHHN)(H){1|C<4>,2|H<1>}	N(CC[6a]HH)(CC[6]HH)2	112.2830	0.000	1	112.2830	0.000	1	112.2830	0.000	1	112.2830	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:3:4:2:	4:1:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:O-2:	C-4:H-1:H-1:	C(C[6]C[6]2O)(NHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHHN)(OH)	N(CC[6]HH)(H)2	C(C[6]C[6]2O)(NHH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]C)(CHHN)(OH){1|C<3>,1|C<4>,2|H<1>}	N(CC[6]HH)(H)2	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	115.1660	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:3:4:3:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-3:C-4:C-3:	S-4:C-4:H-1:	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]N)(CHHN)(COO){1|C<4>,4|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	110.2490	0.000	1	110.2490	0.000	1	110.2490	0.000	1	110.2490	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:3:4:4:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:N[6]-3:C-4:C-4:	C-4:C-4:C-4:	C(C[6]C[6]N[6]C)(NCC)(H)2	C[6](C[6]O[6]HH)(N[6]C[6]C)(CHHN)2	N(CC[6]HH)(CCHH)2	C(C[6]C[6]N[6]C)(NCC)(H)2	C[6](C[6]O[6]HH)(N[6]C[6]C)(CHHN)2{1|C<3>,2|H<1>}	N(CC[6]HH)(CCHH)2	114.0780	1.155	4	114.0780	1.334	4	114.0780	1.334	4	114.0780	1.334	4	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[6]2H)(NHS)(H)2	C[6](C[6]C[4,6]HH)(C[6]C[6]HH)(CHHN)(H)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	C[6](C[6]C[4,6]HH)(C[6]C[6]HH)(CHHN)(H){1|C<3>,1|C<4>,3|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	111.5240	0.000	1	111.5240	0.000	1	111.7908	0.210	4	111.7908	0.210	4	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[6]2H)(NHS)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2H)(NHS)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	111.8797	0.517	3	111.8797	0.267	3	111.7908	0.210	4	111.7908	0.210	4	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6,6a]CO)(C[6]O[6]HH)(CHHN)(H)	N(CC[6]HH)(CH3)2	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6,6a]CO)(C[6]O[6]HH)(CHHN)(H){2|C<3>}	N(CC[6]HH)(CH3)2	113.0670	1.588	2	113.0670	2.522	2	113.6144	0.680	11	113.6042	0.615	13	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CHHN)(H)	N(CC[6a]HH)2(CC[6]HH)	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CHHN)(H){1|C<4>,1|O<2>,3|H<1>}	N(CC[6a]HH)2(CC[6]HH)	113.5452	0.833	5	113.5452	0.693	5	113.6144	0.680	11	113.6042	0.615	13	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)(CH3)2	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){2|H<1>,3|C<4>}	N(CC[6]HH)(CH3)2	114.4300	0.000	1	114.4300	0.000	1	113.6144	0.680	11	113.6042	0.615	13	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H)	N(CC[6]HH)3	C(C[6]C[6]2H)(NCC)(H)2	C[6](C[6]C[6]HH)2(CHHN)(H){1|C<4>,4|H<1>}	N(CC[6]HH)3	113.8227	0.210	3	113.8227	0.044	3	113.6144	0.680	11	113.6042	0.615	13	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:S-4:	C(C[6]C[6]2H)(NCS)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CHHN)(H)	N(CC[6]HH)(CCHH)(SCOO)	C(C[6]C[6]2H)(NCS)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CHHN)(H){2|C<3>,2|H<1>}	N(CC[6]HH)(CCHH)(SCOO)	113.0160	0.000	1	113.0160	0.000	1	113.0160	0.000	1	113.6042	0.615	13	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:1:	4:4:4:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	S-4:C-4:C-4:	C(C[6]C[6]2H)(NCS)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CHHN)(H)	N(SC[6a]OO)(CC[6]HH)(CCHH)	C(C[6]C[6]2H)(NCS)(H)2	C[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CHHN)(H){2|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]HH)(CCHH)	114.0810	0.000	1	114.0810	0.000	1	114.0810	0.000	1	113.6042	0.615	13	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:2:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-4:H-1:	C(C[6]C[6]2O)(NCH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CHHN)(OH)	N(CC[6a]HH)(CC[6]HH)(H)	C(C[6]C[6]2O)(NCH)(H)2	C[6](C[6]C[6]HH)(C[6]C[6]HO)(CHHN)(OH){1|C<4>,4|H<1>}	N(CC[6a]HH)(CC[6]HH)(H)	113.4980	0.000	1	113.4980	0.000	1	113.4980	0.000	1	113.4980	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:P-4:H-1:	C(C[6]C[6,6]C[6]C)(NHP)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3)	N(CC[6]HH)(PO3)(H)	C(C[6]C[6,6]C[6]C)(NHP)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CHHN)(CH3){4|C<4>,4|H<1>}	N(CC[6]HH)(PO3)(H)	113.0525	0.214	2	113.0525	0.046	2	113.0525	0.046	2	112.3770	0.457	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C-4:S-4:H-1:	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHHN)(CH3)	N(CC[6]HH)(SCOO)(H)	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)(C[6]N[6]HH)(CHHN)(CH3){1|C<4>,1|S<4>,2|H<1>}	N(CC[6]HH)(SCOO)(H)	112.8650	0.000	1	112.8650	0.000	1	112.8650	0.000	1	112.3770	0.457	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	S-4:C-4:H-1:	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)2(CCHH)(CHHN){1|C<4>,4|H<1>}	N(SC[6a]OO)(CC[6]HH)(H)	112.6280	0.000	1	112.6280	0.000	1	111.9172	0.233	4	112.3770	0.457	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:1:1:	4:4:4:4:	4:4:1:	C[6]-4:N-3:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	S-4:C-4:H-1:	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3)	N(SC[6a]OO)(CC[6]HH)(H)	C(C[6]C[6]2C)(NHS)(H)2	C[6](C[6]C[6]HH)2(CHHN)(CH3){1|H<1>,1|N<3>,3|C<4>}	N(SC[6a]OO)(CC[6]HH)(H)	111.6803	0.113	3	111.6803	0.013	3	111.9172	0.233	4	112.3770	0.457	7	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:3:1:	2:3:4:1:	4:4:1:	C[6]-4:C[6a]-3:N-3:H-1:	N[6]-2:C[6]-3:C-4:H-1:	C-4:S-4:H-1:	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H)	N(CC[6a]C[6]H)(SC[6a]OO)(H)	C(C[6]C[6]N[6]H)(C[6a]C[6a]2)(NHS)(H)	C[6](N[6]C[5,6,6])(C[6]O[6]O)(CC[6a]HN)(H){2|C<4>}	N(CC[6a]C[6]H)(SC[6a]OO)(H)	108.7800	0.797	3	108.7800	0.634	3	108.7800	0.634	3	108.7800	0.634	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:3:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-3:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(COO)(NCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHN)(H)	N(CC[6]CH)(CNO)(H)	C(C[6]C[6]2H)(COO)(NCH)(H)	C[6](C[6]C[6]HO)(C[6]O[6]HO)(CCHN)(H){1|C<4>,1|H<1>,1|O<2>}	N(CC[6]CH)(CNO)(H)	112.9585	1.184	2	112.9585	1.403	2	112.9585	1.403	2	112.9585	1.403	2	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:2:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:S-3:H-1:	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHN)(H)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]O[6]H)(CC[6a]CO)(NHS)(H)	C[6](C[6]C[6]HO)(O[6]C[6])(CCHN)(H){1|O<2>,2|C<4>,2|H<1>}	N(CC[6]CH)(SCO)(H)	111.7070	0.000	1	111.7070	0.000	1	111.7070	0.000	1	111.7070	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:2:4:1:	4:4:4:	C[6]-4:C-4:N-3:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C[6](C[6]C[6]HH)(O[6]S[6])(CCHN)(H)	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]O[6]H)(CC[6a]HH)(NCC)(H)	C[6](C[6]C[6]HH)(O[6]S[6])(CCHN)(H){1|O<1>,1|O<2>,2|H<1>}	N(CC[6a]HH)2(CC[6]CH)	112.6400	0.000	1	112.6400	0.000	1	112.6400	0.000	1	112.6400	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:3:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:S-3:H-1:	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHN)(H)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCHH)(NHS)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CCHN)(H){1|C<4>,3|H<1>}	N(CC[6]CH)(SCO)(H)	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:3:4:1:	4:4:2:	C[6]-4:C-4:N-3:H-1:	C[3,6]-4:C[6]-3:C-4:H-1:	S-4:C-4:O-2:	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CCHN)(H)	N(SC[6a]OO)(CC[6]CH)(OC)	C(C[6]C[3,6]C[6]H)(CH3)(NOS)(H)	C[6](C[3,6]C[3,6]C[3]H)(C[6]C[6]C)(CCHN)(H){2|H<1>,3|C<4>}	N(SC[6a]OO)(CC[6]CH)(OC)	109.6880	0.000	1	109.6880	0.000	1	109.6880	0.000	1	109.6880	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	3:4:1:	C[5]-4:C[6]-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C[6a]-3:C-4:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H)	N(C[6a]C[6a]2)(CC[5]C[6]H)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6a]H)(H)	C[6](C[6]C[6]HH)2(CC[5]HN)(H){1|C<4>,4|H<1>}	N(C[6a]C[6a]2)(CC[5]C[6]H)(H)	113.0800	0.000	1	113.0800	0.000	1	113.0800	0.000	1	113.0800	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-3:H-1:	C(C[6]C[6]2H)(CCCH)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCCH)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(SCO)(H)	110.6650	0.000	1	110.6650	0.000	1	111.7943	0.999	3	111.7943	0.999	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-3:H-1:	C(C[6]C[6]2H)(CCFF)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(SCO)(H)	C(C[6]C[6]2H)(CCFF)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(SCO)(H)	112.3590	0.291	2	112.3590	0.085	2	111.7943	0.999	3	111.7943	0.999	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:S-4:H-1:	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6]CH)(SCOO)(H)	C(C[6]C[6]2H)(CC[6]HN)(NHS)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6]CH)(SCOO)(H)	111.1790	0.000	1	111.1790	0.000	1	111.1790	0.000	1	109.9670	1.787	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:4:1:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	C[6](C[6]C[6]HS)(C[6]O[6]HH)(CCHN)(H)	N(SC[6a]OO)(CC[6]CH)(H)	C(C[6]C[6]2H)(CC[5a]HH)(NHS)(H)	C[6](C[6]C[6]HS)(C[6]O[6]HH)(CCHN)(H){1|C<3>,2|H<1>}	N(SC[6a]OO)(CC[6]CH)(H)	109.3610	1.171	2	109.3610	1.371	2	109.3610	1.371	2	109.9670	1.787	3	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:3:1:	4:4:4:1:	4:4:4:	C[6]-4:C-4:N-3:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:C-4:	C(C[6]C[6]2H)(CH3)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	N(CC[6a]HH)2(CC[6]CH)	C(C[6]C[6]2H)(CH3)(NCC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	N(CC[6a]HH)2(CC[6]CH)	111.5660	0.000	1	111.5660	0.000	1	111.5660	0.000	1	111.5660	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:4:3:	4:4:4:1:	4:3:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCN)(H)	N(CC[6]CC)(CNS)(H)	C(C[6]C[6]2H)(CH3)2(NCH)	C[6](C[6]C[6]HH)(C[6]C[6]HN)(CCCN)(H){1|C<4>,4|H<1>}	N(CC[6]CC)(CNS)(H)	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	956	0:SP3_SP3_SP3	C	C[6]	N	4:4:4:3:	4:4:4:1:	4:4:1:	C[6]-4:C-4:C-4:N-3:	C[6]-4:C[6]-4:C-4:H-1:	S-4:C-4:H-1:	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	C[6](C[6]C[6]HH)2(CCCN)(H)	N(SC[6a]OO)(CC[6]CC)(H)	C(C[6]C[6]2H)(CHHS)(CH3)(NHS)	C[6](C[6]C[6]HH)2(CCCN)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N(SC[6a]OO)(CC[6]CC)(H)	103.8190	0.000	1	103.8190	0.000	1	103.8190	0.000	1	103.8190	0.000	1	111.8800	6.190	78	111.8249	6.544	82
490	466	983	0:SP3_SP1_SP3	C	C[3x6]	C	4:2:2:1:	4:4:4:4:	4:1:	C[3x6]-4:C-2:N-2:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:N-1:	C(C[3x6]C[6,6]3)(CN)(NC)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN)	C(CC[3x6]HN)(N)	C(C[3x6]C[6,6]3)(CN)(NC)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCHN){3|C<4>,3|H<1>}	C(CC[3x6]HN)(N)	110.9000	0.000	1	110.9000	0.000	1	110.9000	0.000	1	110.9000	0.000	1	110.5315	0.272	2	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[3x6]	C	4:3:2:1:	4:4:4:4:	4:1:	C[3x6]-4:C-3:C-2:H-1:	C[6,6]-4:C[6,6]-4:C[6,6]-4:C-4:	C-4:N-1:	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH)	C(CC[3x6]CH)(N)	C(C[3x6]C[6,6]3)(CBrC)(CN)(H)	C[3x6](C[6,6]C[3x6]HH)3(CCCH){3|C<4>,3|H<1>}	C(CC[3x6]CH)(N)	110.1630	0.000	1	110.1630	0.000	1	110.1630	0.000	1	110.1630	0.000	1	110.5315	0.272	2	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6,6]	C	4:2:1:1:	4:4:4:4:	4:1:	C[6,6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:N-1:	C(C[6,6]C[6,6]C[6]2)(CN)(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(CCHH)	C(CC[6,6]HH)(N)	C(C[6,6]C[6,6]C[6]2)(CN)(H)2	C[6,6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)2(CCHH){1|C<3>,4|C<4>,4|H<1>}	C(CC[6,6]HH)(N)	111.9020	0.000	1	111.9020	0.000	1	111.9020	0.000	1	111.9020	0.000	1	112.9028	1.361	9	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6,6]	C	4:2:2:1:	3:4:4:4:	4:1:	C[6,6]-4:C-2:C-2:H-1:	C[6,6a]-3:C[6,6]-4:C[6]-4:C-4:	C-4:N-1:	C(C[6,6]C[6,6a]C[6,6]C[6])(CN)2(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCCH)	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6a]C[6,6]C[6])(CN)2(H)	C[6,6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]2H)(C[6]C[6]HH)(CCCH){1|S<2>,4|C<3>,5|H<1>}	C(CC[6,6]CH)(N)	112.4820	0.007	2	112.4820	0.000	2	112.4820	0.000	2	112.4820	0.000	2	112.9028	1.361	9	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6,6]	C	4:2:2:1:	4:4:4:4:	4:1:	C[6,6]-4:C-2:C-2:H-1:	C[3x6]-4:C[3x6]-4:C-4:C-4:	C-4:N-1:	C(C[6,6]C[3x6]2C)(CN)2(H)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]HH)(CCCH)	C(CC[6,6]CH)(N)	C(C[6,6]C[3x6]2C)(CN)2(H)	C[6,6](C[3x6]C[6,6]2H)2(CC[6a]HH)(CCCH){2|C<4>,8|H<1>}	C(CC[6,6]CH)(N)	113.3155	2.239	2	113.3155	5.015	2	113.3155	5.015	2	113.2098	1.793	6	112.9028	1.361	9	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6,6]	C	4:2:2:1:	4:4:4:4:	4:1:	C[6,6]-4:C-2:C-2:H-1:	C[6,6]-4:C[6]-4:C[6]-4:C-4:	C-4:N-1:	C(C[6,6]C[6,6]C[6]2)(CN)2(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(CCCH)	C(CC[6,6]CH)(N)	C(C[6,6]C[6,6]C[6]2)(CN)2(H)	C[6,6](C[6,6]C[6]2H)(C[6]C[6]HH)2(CCCH){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(CC[6,6]CH)(N)	113.1570	1.142	4	113.1570	1.305	4	113.1570	1.305	4	113.2098	1.793	6	112.9028	1.361	9	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:2:1:	3:3:4:1:	4:2:	C[6a]-3:C[6]-4:C-2:H-1:	C[6]-3:C[6]-3:C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C[6](C[6]O[6]O)2(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CC)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C[6](C[6]O[6]O)2(CC[6a]CH)(H){1|C<4>}	C(CC[6a]C[6]H)(CC)	109.6910	0.000	1	109.6910	0.000	1	109.6910	0.000	1	109.6910	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:2:1:	3:3:4:2:	4:2:	C[6a]-3:C[6]-4:C-2:H-1:	C[6]-3:C[6]-3:C-4:O-2:	C-4:C-2:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CC)(H)	C[6](C[6]C[6]O)2(CC[6a]CH)(OC)	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CC)(H)	C[6](C[6]C[6]O)2(CC[6a]CH)(OC){1|C<3>,2|H<1>}	C(CC[6a]C[6]H)(CH)	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	112.3110	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:2:1:	3:3:4:4:	4:2:	C[6a]-3:C[6]-4:C-2:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-2:	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC)(H)	C[6](C[6]C[6]O)2(CC[6a]CH)(CH3)	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2C)(CC)(H)	C[6](C[6]C[6]O)2(CC[6a]CH)(CH3){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(CH)	113.5880	0.000	1	113.5880	0.000	1	113.5880	0.000	1	113.5880	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:2:1:	4:3:4:1:	4:2:	C[6a]-3:C[6]-4:C-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C[6](C[6]C[5,6]HH)(C[6]C[6]O)(CC[6a]CH)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[6a]C[6]H)(CH)	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	111.8000	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:2:1:	4:4:4:1:	4:2:	C[5a]-3:C[6]-4:C-2:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-2:	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C[6](C[5,6]C[5]2O[6])(C[6]C[6]HH)(CC[5a]CH)(H)	C(CC[5a]C[6]H)(CH)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C[6](C[5,6]C[5]2O[6])(C[6]C[6]HH)(CC[5a]CH)(H){1|O<1>,3|C<4>,4|H<1>}	C(CC[5a]C[6]H)(CH)	112.2890	0.000	1	112.2890	0.000	1	112.2890	0.000	1	111.5250	1.167	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:2:1:	4:4:4:1:	4:2:	C[6a]-3:C[6]-4:C-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-2:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C[6](C[6]C[6]HH)(C[6]O[6]HO)(CC[6a]CH)(H)	C(CC[6a]C[6]H)(CH)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CC)(H)	C[6](C[6]C[6]HH)(C[6]O[6]HO)(CC[6a]CH)(H){1|C<4>,2|H<1>}	C(CC[6a]C[6]H)(CH)	110.7610	0.000	1	110.7610	0.000	1	110.7610	0.000	1	111.5250	1.167	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:2:1:	4:4:4:2:	4:1:	C[6a]-3:C[6]-4:C-2:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH)	C(CC[6a]C[6]H)(N)	C(C[6a]C[6a]2)(C[6]C[6]2O)(CN)(H)	C[6](C[6]C[6]HH)2(CC[6a]CH)(OH){1|C<4>,4|H<1>}	C(CC[6a]C[6]H)(N)	109.1060	0.000	1	109.1060	0.000	1	109.1060	0.000	1	109.1060	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:3:2:	4:4:4:1:	4:1:	C[6a]-3:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6a]C[6]C)(N)	108.5790	0.000	1	108.1270	0.559	5	108.1270	0.559	5	108.1270	0.559	5	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:3:2:	4:4:4:1:	4:1:	C[6a]-3:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[6a]C[6]C)(N)	108.3480	0.854	2	108.1270	0.559	5	108.1270	0.559	5	108.1270	0.559	5	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:3:2:	4:4:4:1:	4:1:	C[6a]-3:C[6]-4:C-3:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(COO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H){1|O<1>,3|C<4>}	C(CC[6a]C[6]C)(N)	107.6800	0.897	2	108.1270	0.559	5	108.1270	0.559	5	108.1270	0.559	5	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:4:2:	4:4:4:1:	4:1:	C[6a]-3:C[6]-4:C-4:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H)	C(CC[6a]C[6]C)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(CCHH)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CC)(H){1|C<4>,4|H<1>}	C(CC[6a]C[6]C)(N)	107.8770	0.000	1	107.8770	0.000	1	107.8770	0.000	1	109.6500	2.399	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	3:4:4:2:	4:4:4:1:	4:1:	C[6a]-3:C[6]-4:S-4:C-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CS)(H)	C(CC[6a]C[6]S)(N)	C(C[6a]C[6a]2)(C[6]C[6]2H)(SC[6a]OO)(CN)	C[6](C[6]C[6]HH)2(CC[6a]CS)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6a]C[6]S)(N)	110.5365	0.286	2	110.5365	0.082	2	110.5365	0.082	2	109.6500	2.399	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:2:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:N[6]-2:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6a]N[6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[5,6])(CCHH)(H){1|H<1>,1|N<3>,1|S<2>,2|C<3>}	C(CC[6]HH)(N)	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:3:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6a]C[6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6a]C[6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(N)	112.6630	0.000	1	112.6630	0.000	1	112.6630	0.000	1	112.3133	0.825	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:3:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:N[5,6]-3:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6a]N[5,6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[5,6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5,6a]C[5,6])(CCHH)(H){1|H<1>,1|N<2>,1|S<2>,4|C<3>}	C(CC[6]HH)(N)	112.1385	1.211	2	112.1385	1.467	2	112.1385	1.467	2	112.3133	0.825	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:3:4:1:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:C-2:	C(C[6]C[6,6a]C[6]H)(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CC)	C(C[6]C[6,6a]C[6]H)(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)(H){1|C<2>,1|N<3>,2|C<3>,2|H<1>}	C(CC[6]HH)(CC)	110.2507	0.218	3	110.2507	0.047	3	110.2507	0.047	3	111.0062	2.315	4	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:3:4:1:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:H-1:	C-4:C-2:	C(C[6]C[6,6a]N[6]H)(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(CC[6a])	C(C[6]C[6,6a]N[6]H)(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6]C)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(CC[6a])	113.2730	0.000	1	113.2730	0.000	1	113.2730	0.000	1	111.0062	2.315	4	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:3:4:4:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:N-1:	C(C[6]C[6,6a]C[6]C)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)2	C(CC[6]HH)(N)	C(C[6]C[6,6a]C[6]C)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CCHH)2{1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(CC[6]HH)(N)	112.4918	0.213	5	112.4918	0.045	5	112.4918	0.045	5	112.7171	0.199	7	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:3:4:4:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:N[6]-3:C-4:C-4:	C-4:N-1:	C(C[6]C[6,6a]N[6]C)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(CCHH)2	C(CC[6]HH)(N)	C(C[6]C[6,6a]N[6]C)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(N[6]C[6a]N[6])(CCHH)2{1|H<1>,5|C<3>}	C(CC[6]HH)(N)	113.2805	0.353	2	113.2805	0.125	2	113.2805	0.125	2	112.7171	0.199	7	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:3:4:4:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6]-3:C[6]-3:C-4:C-4:	C-4:C-2:	C(C[6]C[6]2C)(CC)(H)2	C[6](C[6]O[6]O)2(CC[5]HH)(CCHH)	C(CC[6]HH)(CH)	C(C[6]C[6]2C)(CC)(H)2	C[6](C[6]O[6]O)2(CC[5]HH)(CCHH){1|C<4>}	C(CC[6]HH)(CH)	112.4220	0.000	1	112.4220	0.000	1	112.4220	0.000	1	112.4220	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6a]C[6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6a]C[6]H)(CN)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6]HH)(N)	112.7317	0.330	3	112.7317	0.109	3	112.7317	0.109	3	112.2938	0.624	9	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	N[5,6]-3:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]N[5,6]C[6]H)(CN)(H)2	C[6](N[5,6]C[5,5,6]O[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]N[5,6]C[6]H)(CN)(H)2	C[6](N[5,6]C[5,5,6]O[5])(C[6]C[6]HH)(CCHH)(H){2|H<1>,4|C<4>}	C(CC[6]HH)(N)	111.8890	1.078	4	111.8890	1.163	4	112.0748	0.782	6	112.2938	0.624	9	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	N[5,6]-3:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]N[5,6]C[6]H)(CN)(H)2	C[6](N[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]N[5,6]C[6]H)(CN)(H)2	C[6](N[5,6]C[5,6,6]O[5])(C[6]C[6]HH)(CCHH)(H){2|H<1>,4|C<4>}	C(CC[6]HH)(N)	112.3860	0.000	1	112.3860	0.000	1	112.0748	0.782	6	112.2938	0.624	9	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	N[5,6]-3:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]N[5,6]C[6]H)(CN)(H)2	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6,6a]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]N[5,6]C[6]H)(CN)(H)2	C[6](N[5,6]C[5,6a]C[5,6])(C[6]C[6,6a]HH)(CCHH)(H){1|C<4>,1|H<1>,4|C<3>}	C(CC[6]HH)(N)	112.5070	0.000	1	112.5070	0.000	1	112.0748	0.782	6	112.2938	0.624	9	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	3:4:4:2:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6,6a]-3:C[6,6]-4:C-4:O-2:	C-4:C-2:	C(C[6]C[6,6a]C[6,6]O)(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCHH)(OH)	C(CC[6]HH)(CH)	C(C[6]C[6,6a]C[6,6]O)(CC)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6,6]C[6]3)(CCHH)(OH){2|C<4>,3|C<3>,6|H<1>}	C(CC[6]HH)(CH)	116.1780	0.000	1	116.1780	0.000	1	116.1780	0.000	1	116.1780	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:2:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:H-1:	C-4:N-1:	C(C[6]C[6]O[6]H)(CN)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6]O[6]H)(CN)(H)2	C[6](C[6]N[6]HH)(O[6]C[6])(CCHH)(H){4|C<4>}	C(CC[6]HH)(N)	113.0600	0.214	2	113.0600	0.046	2	113.0600	0.046	2	113.0600	0.046	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:2:4:3:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6]-4:O[6]-2:C-4:C-3:	C-4:N-1:	C(C[6]C[6]O[6]C)(CN)(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO)	C(CC[6]HH)(N)	C(C[6]C[6]O[6]C)(CN)(H)2	C[6](C[6]O[6]HH)(O[6]C[6])(CCHH)(CHO){1|O<2>,2|C<4>}	C(CC[6]HH)(N)	112.8900	0.000	1	112.8900	0.000	1	112.8900	0.000	1	112.8900	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:3:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[5,6]HO)(C[6]C[6]H)(CCHH)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	C(CC[6]HH)(N)	111.9650	0.000	1	111.9650	0.000	1	111.9650	0.000	1	111.7945	0.058	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:3:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:N-1:	C(C[6]C[6]N[6]H)(CN)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6]N[6]H)(CN)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[6]HH)(N)	111.6240	0.000	1	111.6240	0.000	1	111.6240	0.000	1	111.7945	0.058	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:3:4:1:	4:2:	C[6]-4:C-2:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-2:	C(C[6]C[5,6]C[6]H)(CC)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]O)(CCHH)(H)	C(CC[6]HH)(CH)	C(C[6]C[5,6]C[6]H)(CC)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]O)(CCHH)(H){1|O<1>,3|C<4>,6|H<1>}	C(CC[6]HH)(CH)	113.6630	0.000	1	113.6630	0.000	1	113.6630	0.000	1	113.6630	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:3:4:4:	4:1:	C[6]-4:C-2:H-1:H-1:	C[5,6]-4:C[6]-3:C-4:C-4:	C-4:C-1:	C(C[6]C[5,6]C[6]C)(CC)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]O)(CCHH)(CH3)	C(CC[6]HH)(C)	C(C[6]C[5,6]C[6]C)(CC)(H)2	C[6](C[5,6]C[5]2C[6])(C[6]C[6]O)(CCHH)(CH3){1|O<1>,1|O<2>,3|C<4>,5|H<1>}	C(CC[6]HH)(C)	114.5580	0.000	1	114.5580	0.000	1	114.5580	0.000	1	114.5580	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a]C[6]C)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a]C[6]C)(CCHH)(H){1|C<3>,1|N<2>,1|O<2>,2|C<4>,5|H<1>}	C(CC[6]HH)(N)	115.0130	0.000	1	115.4595	0.399	2	114.2874	2.554	10	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a]C[6]C)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[5a]C[6]C)(CCHH)(H){1|N<2>,1|O<2>,3|C<4>,5|H<1>}	C(CC[6]HH)(N)	115.9060	0.000	1	115.4595	0.399	2	114.2874	2.554	10	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H){1|C<3>,2|C<4>,5|H<1>}	C(CC[6]HH)(N)	114.2698	1.713	6	114.2771	2.446	7	114.2874	2.554	10	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[6]HH)(N)	114.3210	0.000	1	114.2771	2.446	7	114.2874	2.554	10	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]H)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]HH)(CCHH)(H){1|C<2>,1|N<3>,3|C<4>,3|H<1>}	C(CC[6]HH)(N)	112.0150	0.000	1	112.0150	0.000	1	114.2874	2.554	10	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6,6a]HN)(C[6]C[6]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[6]HH)(N)	115.6210	0.000	1	115.6210	0.000	1	112.2610	10.052	3	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<2>,1|H<1>,1|O<2>,2|C<4>}	C(CC[6]HH)(N)	109.3220	0.000	1	110.5810	3.170	2	112.2610	10.052	3	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H)	C(CC[6]HH)(N)	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[6]HH)(N)	111.8400	0.000	1	110.5810	3.170	2	112.2610	10.052	3	113.8198	4.381	13	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-2:	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)(NFe)	C(C[6]C[6]2H)(CN)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]HH)(NFe)	127.6850	0.000	1	127.6850	0.000	1	127.6850	0.000	1	127.6850	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:1:	4:4:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-4:	C(C[6]C[6]2H)(CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H)	C(CC[6]HH)2	C(C[6]C[6]2H)(CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(H){1|N<4>,4|H<1>}	C(CC[6]HH)2	114.2690	0.000	1	114.2690	0.000	1	114.2690	0.000	1	114.2690	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:2:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-2:	C(C[6]C[6]2O)(CC)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCHH)(OH)	C(CC[6]HH)(CH)	C(C[6]C[6]2O)(CC)(H)2	C[6](C[6]C[5,6]HH)(C[6]C[6]HH)(CCHH)(OH){3|C<3>}	C(CC[6]HH)(CH)	114.4160	0.000	1	114.4160	0.000	1	113.2440	0.920	4	113.2440	0.920	4	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:2:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-2:	C(C[6]C[6]2O)(CC)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH)	C(CC[6]HH)(CH)	C(C[6]C[6]2O)(CC)(H)2	C[6](C[6]C[6]CH)(C[6]C[6]HH)(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[6]HH)(CH)	112.1130	0.000	1	112.1130	0.000	1	113.2440	0.920	4	113.2440	0.920	4	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:2:	4:2:	C[6]-4:C-2:H-1:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C-4:C-2:	C(C[6]C[6]2O)(CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OH)	C(CC[6]HH)(CH)	C(C[6]C[6]2O)(CC)(H)2	C[6](C[6]C[6]HH)2(CCHH)(OH){1|C<4>,4|H<1>}	C(CC[6]HH)(CH)	113.2235	0.325	2	113.2235	0.105	2	113.2440	0.920	4	113.2440	0.920	4	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:1:1:	4:4:4:4:	4:1:	C[6]-4:C-2:H-1:H-1:	C[6,6]-4:C[6]-4:C-4:C-4:	C-4:N-1:	C(C[6]C[6,6]C[6]C)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3)	C(CC[6]HH)(N)	C(C[6]C[6,6]C[6]C)(CN)(H)2	C[6](C[6,6]C[6,6]C[6]H)(C[6]C[6]CH)(CCHH)(CH3){3|C<4>,5|H<1>}	C(CC[6]HH)(N)	113.5100	0.000	1	113.5100	0.000	1	113.5100	0.000	1	113.5100	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:2:1:	3:3:4:1:	4:1:	C[6]-4:C-2:C-2:H-1:	C[6,6a]-3:C[6]-3:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6a]C[6]H)(CN)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCCH)(H)	C(CC[6]CH)(N)	C(C[6]C[6,6a]C[6]H)(CN)2(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]C)(CCCH)(H){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	C(CC[6]CH)(N)	111.6950	0.057	2	111.6950	0.003	2	111.6950	0.003	2	111.6950	0.003	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:2:1:	4:3:4:1:	4:2:	C[6]-4:C-2:O-2:H-1:	C[5,6]-4:C[6]-3:C-4:H-1:	C-4:C-2:	C(C[6]C[5,6]C[6]H)(CC)(OC)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]O)(CCHO)(H)	C(CC[6]HO)(CC[6a])	C(C[6]C[5,6]C[6]H)(CC)(OC)(H)	C[6](C[5,6]C[5]2C[6])(C[6]C[6]O)(CCHO)(H){1|O<1>,3|C<4>,6|H<1>}	C(CC[6]HO)(CC[6a])	115.1300	0.000	1	115.1300	0.000	1	115.1300	0.000	1	113.4660	5.538	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:2:1:	4:3:4:1:	4:2:	C[6]-4:C-2:O-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-2:	C(C[6]C[6]N[6]H)(CC)(OC)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHO)(H)	C(CC[6]HO)(CH)	C(C[6]C[6]N[6]H)(CC)(OC)(H)	C[6](C[6]C[6]HH)(N[6]C[6]H)(CCHO)(H){1|C<4>,1|O<1>,2|H<1>}	C(CC[6]HO)(CH)	111.8020	0.000	1	111.8020	0.000	1	111.8020	0.000	1	113.4660	5.538	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:2:1:	4:4:4:1:	4:2:	C[6]-4:C-2:O-2:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-2:	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(CC)(OH)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHO)(H){1|C<2>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(CC[6]HO)(CC)	110.9875	0.196	2	110.9875	0.038	2	110.9875	0.038	2	111.5480	0.962	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:2:2:1:	4:4:4:1:	4:2:	C[6]-4:O-2:C-2:H-1:	C[5,6]-4:C[6]-4:C-4:H-1:	C-4:C-2:	C(C[6]C[5,6]C[6]H)(OSi)(CC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHO)(H)	C(CC[6]HO)(CC)	C(C[6]C[5,6]C[6]H)(OSi)(CC)(H)	C[6](C[5,6]C[5,6]C[5]H)(C[6]C[6]HH)(CCHO)(H){1|C<2>,1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(CC[6]HO)(CC)	112.6690	0.000	1	112.6690	0.000	1	112.6690	0.000	1	111.5480	0.962	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:3:2:1:	4:4:4:1:	4:1:	C[6]-4:C-3:C-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(COO)(CN)(H)	C[6](C[6]C[6]HH)2(CCCH)(H)	C(CC[6]CH)(N)	C(C[6]C[6]2H)(COO)(CN)(H)	C[6](C[6]C[6]HH)2(CCCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6]CH)(N)	111.0180	0.000	1	111.0180	0.000	1	111.0180	0.000	1	111.0180	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:3:2:1:	4:4:4:1:	4:2:	C[6]-4:N-3:C-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-2:	C(C[6]C[6]2H)(NCC)(CC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CC)	C(C[6]C[6]2H)(NCC)(CC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CC)	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	110.8100	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:3:4:2:	3:4:4:1:	4:1:	C[6]-4:C[6a]-3:C-4:C-2:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]CC)(H)	C(CC[6a]C[6]C)(N)	C(C[6]C[6,6a]C[6]H)(C[6a]C[6a]2)(CCHH)(CN)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CC[6a]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[6a]C[6]C)(N)	108.4780	0.137	4	108.4780	0.019	4	108.4780	0.019	4	108.4780	0.019	4	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:1:	C[6]-4:S-4:C-2:H-1:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(CCHS)(H)	C(CC[6]HS)(N)	C(C[6]C[6]2H)(SC[6a]OO)(CN)(H)	C[6](C[6]C[6,6a]HO)(C[6]C[6]H)(CCHS)(H){1|H<1>,2|C<3>}	C(CC[6]HS)(N)	112.3460	0.000	1	112.3460	0.000	1	112.3460	0.000	1	112.3460	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:2:1:	4:3:4:1:	4:2:	C[6]-4:C-4:C-2:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C-4:C-2:	C(C[6]C[6]N[6]H)(CH3)(CC)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H)	C(CC[6]CH)(CH)	C(C[6]C[6]N[6]H)(CH3)(CC)(H)	C[6](C[6]C[6]BrH)(N[6]C[6]S)(CCCH)(H){1|C<4>,4|H<1>}	C(CC[6]CH)(CH)	110.3115	1.244	2	110.3115	1.547	2	110.3115	1.547	2	110.3115	1.547	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:2:1:	4:4:4:1:	4:2:	C[6]-4:N-4:C-2:H-1:	C[6]-4:C[6]-4:C-4:H-1:	C-4:C-2:	C(C[6]C[6]2H)(NC[6a]CH)(CC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H)	C(CC[6]HN)(CH)	C(C[6]C[6]2H)(NC[6a]CH)(CC)(H)	C[6](C[6]C[6]HH)2(CCHN)(H){1|C<4>,4|H<1>}	C(CC[6]HN)(CH)	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:2:2:	4:4:4:1:	4:1:	C[6]-4:C-4:C-2:N-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	C[6](C[6]C[6]HH)2(CCCN)(H)	C(CC[6]CN)(N)	C(C[6]C[6]2H)(CC[5a]HH)(CN)(NC)	C[6](C[6]C[6]HH)2(CCCN)(H){1|C<4>,4|H<1>}	C(CC[6]CN)(N)	108.6330	0.000	1	108.6330	0.000	1	108.6330	0.000	1	108.0733	0.368	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:2:2:	4:4:4:1:	4:1:	C[6]-4:C[6]-4:C-2:O-2:	C[6]-4:C[6]-4:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)2(CN)(OH)	C[6](C[6]C[6]HH)2(CC[6]CO)(H)	C(CC[6]2O)(N)	C(C[6]C[6]2H)2(CN)(OH)	C[6](C[6]C[6]HH)2(CC[6]CO)(H){1|C<4>,4|H<1>}	C(CC[6]2O)(N)	107.7935	0.515	2	107.7935	0.266	2	107.7935	0.266	2	108.0733	0.368	3	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:4:2:	3:3:2:4:	4:1:	C[6]-4:C-4:C-4:C-2:	C[6]-3:C[6a]-3:N[6]-2:C-4:	C-4:N-1:	C(C[6]C[6a]C[6]N[6])(CH3)2(CN)	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6])(CC3)	C(CC[6]CC)(N)	C(C[6]C[6a]C[6]N[6])(CH3)2(CN)	C[6](C[6]C[6a]N[6])(C[6a]C[6a]2)(N[6]C[6])(CC3){1|Cl<1>,1|N<3>,2|H<1>,4|C<3>}	C(CC[6]CC)(N)	112.7780	0.000	1	112.7780	0.000	1	112.7780	0.000	1	112.7780	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:4:2:	4:3:4:1:	4:1:	C[6]-4:C-4:C-4:C-2:	C[6]-4:C[6]-3:C-4:H-1:	C-4:N-1:	C(C[6]C[6]2H)(CH3)2(CN)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(CC3)(H)	C(CC[6]CC)(N)	C(C[6]C[6]2H)(CH3)2(CN)	C[6](C[6]C[6]HH)(C[6]C[6]Br)(CC3)(H){1|C<3>,3|H<1>}	C(CC[6]CC)(N)	110.3050	0.000	2	110.3050	0.000	2	110.3050	0.000	2	110.3050	0.000	2	111.9365	7.817	92	111.9937	7.201	103
490	466	983	0:SP3_SP1_SP3	C	C[6]	C	4:4:4:2:	4:4:4:2:	4:1:	C[6]-4:C-4:C-4:C-2:	C[6]-4:C[6]-4:C-4:O-2:	C-4:N-1:	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6](C[6]C[6]HH)2(CC3)(OH)	C(CC[6]CC)(N)	C(C[6]C[6]2O)(CC[6a]CH)(CH3)(CN)	C[6](C[6]C[6]HH)2(CC3)(OH){1|C<4>,4|H<1>}	C(CC[6]CC)(N)	104.4540	0.000	1	104.4540	0.000	1	104.4540	0.000	1	104.4540	0.000	1	111.9365	7.817	92	111.9937	7.201	103
490	466	992	0:SP3_SP3_SP3	C	C[3x6]	P	4:4:2:1:	4:4:4:2:	3:3:4:1:	C[3x6]-4:P-4:O-2:H-1:	C[4x6]-4:C[4x6]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[3x6]C[4x6]2O)(PC[6a]2O)(OC)(H)	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHOP)(OH)	P(C[6a]C[6a]2)2(CC[3x6]HO)(O)	C(C[3x6]C[4x6]2O)(PC[6a]2O)(OC)(H)	C[3x6](C[4x6]C[4x6]C[6,6]H)2(CHOP)(OH){1|C<3>,2|C<4>,5|H<1>}	P(C[6a]C[6a]2)2(CC[3x6]HO)(O)	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	113.1270	0.000	1	114.9642	15.508	8
490	466	992	0:SP3_SP3_SP3	C	C[6]	P	4:4:1:1:	3:3:3:4:	3:3:4:1:	C[6]-4:P-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6]C[6,6a]C[6a]C[6])(PC[6a]2O)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(C[6a]C[6a]2)(CHHP)	P(C[6a]C[6a]2)2(CC[6]HH)(O)	C(C[6]C[6,6a]C[6a]C[6])(PC[6a]2O)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6,6a]O)(C[6a]C[6a]2)(CHHP){3|H<1>,6|C<3>}	P(C[6a]C[6a]2)2(CC[6]HH)(O)	110.8420	0.000	1	110.8420	0.000	1	110.8420	0.000	1	110.8420	0.000	1	115.2267	17.449	7	114.9642	15.508	8
490	466	992	0:SP3_SP3_SP3	C	C[6]	P	4:4:1:1:	3:3:4:4:	4:4:4:1:	C[6]-4:P-4:H-1:H-1:	C[6,6a]-3:C[6]-3:C-4:C-4:	C-4:C-4:C-4:O-1:	C(C[6]C[6,6a]C[6]C)(PCCO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CHHP)(CH3)	P(CC[6]HH)(CC3)2(O)	C(C[6]C[6,6a]C[6]C)(PCCO)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]N[5a,6]O)(CHHP)(CH3){1|H<1>,4|C<3>}	P(CC[6]HH)(CC3)2(O)	119.8320	0.000	1	119.8320	0.000	1	119.8320	0.000	1	119.8320	0.000	1	115.2267	17.449	7	114.9642	15.508	8
490	466	992	0:SP3_SP3_SP3	C	C[6]	P	4:4:1:1:	3:4:4:1:	3:3:4:1:	C[6]-4:P-4:H-1:H-1:	C[5a,6]-3:C[6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6]C[5a,6]C[6]H)(PC[6a]2O)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(CHHP)(H)	P(C[6a]C[6a]2)2(CC[6]HH)(O)	C(C[6]C[5a,6]C[6]H)(PC[6a]2O)(H)2	C[6](C[5a,6]C[5a,6]N[5a])(C[6]N[6]HH)(CHHP)(H){1|C<2>,1|C<4>,3|C<3>}	P(C[6a]C[6a]2)2(CC[6]HH)(O)	110.9260	0.000	1	110.9260	0.000	1	110.9260	0.000	1	112.2420	3.464	2	115.2267	17.449	7	114.9642	15.508	8
490	466	992	0:SP3_SP3_SP3	C	C[6]	P	4:4:1:1:	3:4:4:1:	3:3:4:1:	C[6]-4:P-4:H-1:H-1:	C[6]-3:C[6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6]C[6]2H)(PC[6a]2O)(H)2	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CHHP)(H)	P(C[6a]C[6a]2)2(CC[6]HH)(O)	C(C[6]C[6]2H)(PC[6a]2O)(H)2	C[6](C[6]C[6,6a]O)(C[6]O[6]HH)(CHHP)(H){2|C<3>}	P(C[6a]C[6a]2)2(CC[6]HH)(O)	113.5580	0.000	1	113.5580	0.000	1	113.5580	0.000	1	112.2420	3.464	2	115.2267	17.449	7	114.9642	15.508	8
490	466	992	0:SP3_SP3_SP3	C	C[6]	P	4:4:1:1:	4:4:4:4:	3:3:4:1:	C[6]-4:P-4:H-1:H-1:	C[6]-4:C[6]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6]C[6]2C)(PC[6a]2O)(H)2	C[6](C[6]P[6]HH)2(CHHP)(CH3)	P(C[6a]C[6a]2)2(CC[6]HH)(O)	C(C[6]C[6]2C)(PC[6a]2O)(H)2	C[6](C[6]P[6]HH)2(CHHP)(CH3){1|B<4>,4|C<3>}	P(C[6a]C[6a]2)2(CC[6]HH)(O)	120.1110	0.000	1	120.1110	0.000	1	120.1110	0.000	1	120.1110	0.000	1	115.2267	17.449	7	114.9642	15.508	8
490	466	992	0:SP3_SP3_SP3	C	C[6]	P	4:4:2:1:	3:4:4:1:	4:2:2:1:	C[6]-4:P-4:O-2:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C-4:O-2:O-2:O-1:	C(C[6]C[6,6a]C[6]H)(PO3)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHOP)(H)	P(CC[6]HO)(OC)2(O)	C(C[6]C[6,6a]C[6]H)(PO3)(OH)(H)	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HH)(CHOP)(H){1|C<4>,2|C<3>,3|H<1>}	P(CC[6]HO)(OC)2(O)	112.5970	0.000	1	112.5970	0.000	1	112.5970	0.000	1	112.5970	0.000	1	115.2267	17.449	7	114.9642	15.508	8
490	466	992	0:SP3_SP3_SP3	C	C[6]	P	4:4:4:1:	4:4:4:2:	3:3:4:1:	C[6]-4:C-4:P-4:H-1:	C[6]-4:C[6]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:O-1:	C(C[6]C[6]2O)(CC[6a]HN)(PC[6a]2O)(H)	C[6](C[6]C[6]HH)2(CCHP)(OH)	P(C[6a]C[6a]2)2(CC[6]CH)(O)	C(C[6]C[6]2O)(CC[6a]HN)(PC[6a]2O)(H)	C[6](C[6]C[6]HH)2(CCHP)(OH){1|C<4>,4|H<1>}	P(C[6a]C[6a]2)2(CC[6]CH)(O)	118.7210	0.000	1	118.7210	0.000	1	118.7210	0.000	1	118.7210	0.000	1	115.2267	17.449	7	114.9642	15.508	8
490	466	999	0:SP3_SP3_SP3	C	C[6]	N[5]	4:4:1:1:	2:4:4:4:	4:4:4:1:	C[6]-4:N[5]-4:H-1:H-1:	O[6]-2:C[6]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[6]O[6]C)(N[5]C[5]2H)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CN[5]HH)(CHHO)	N[5](C[5]C[5]HH)2(CC[6]HH)(H)	C(C[6]C[6]O[6]C)(N[5]C[5]2H)(H)2	C[6](O[6]C[6,6a])(C[6]C[6]HH)(CN[5]HH)(CHHO){2|C<3>,2|C<4>}	N[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	115.9773	1.772	3	115.9773	3.142	3	115.9773	3.142	3	115.9773	3.142	3	115.2684	2.614	5	115.2684	2.614	5
490	466	999	0:SP3_SP3_SP3	C	C[6]	N[5]	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[6]-4:N[5]-4:H-1:H-1:	C[6,6a]-3:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CN[5]HH)(H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H)	C(C[6]C[6,6a]C[6]H)(N[5]C[5]2H)(H)2	C[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]HO)(CN[5]HH)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	114.6540	0.000	1	114.6540	0.000	1	114.6540	0.000	1	114.6540	0.000	1	115.2684	2.614	5	115.2684	2.614	5
490	466	999	0:SP3_SP3_SP3	C	C[6]	N[5]	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[6]-4:N[5]-4:H-1:H-1:	C[6]-4:N[6]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[6]C[6]N[6]H)(N[5]C[5]2H)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CN[5]HH)(H)	N[5](C[5]C[5]HH)2(CC[6]HH)(H)	C(C[6]C[6]N[6]H)(N[5]C[5]2H)(H)2	C[6](C[6]C[6]HH)(N[6]C[6]C)(CN[5]HH)(H){1|C<4>,4|H<1>}	N[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	113.7560	0.000	1	113.7560	0.000	1	113.7560	0.000	1	113.7560	0.000	1	115.2684	2.614	5	115.2684	2.614	5
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	2:4:3:4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	O[5]-2:C-4:C[5]-3:C-4:	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](O[5]C[5,6])(CC[5,5]HH)(C[5]C[5]C)(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](O[5]C[5,6])(CC[5,5]HH)(C[5]C[5]C)(CCHH){1|C<4>,1|O<1>,1|O<2>}	119.2250	0.000	1	119.2250	0.000	1	119.2250	0.000	1	119.2250	0.000	1	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	4:2:4:4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	121.9700	0.000	1	121.9700	0.000	1	122.4680	2.025	3	122.4680	2.025	3	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	4:2:4:4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	124.0730	0.000	1	124.0730	0.000	1	122.4680	2.025	3	122.4680	2.025	3	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	4:2:4:4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	121.3610	0.000	1	121.3610	0.000	1	122.4680	2.025	3	122.4680	2.025	3	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	4:4:2:4:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C-4:O[5]-2:C-4:	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]2H)(O[5]C[5])(CC[5]HH)	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5,5]O[5]C)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]2H)(O[5]C[5])(CC[5]HH){1|O<1>,1|O<2>,3|C<4>,3|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH){2|C<4>,2|H<1>,3|O<2>}	120.1550	0.000	1	120.1550	0.000	1	120.1550	0.000	1	120.1550	0.000	1	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	4:4:3:1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[3,5]-4:C-4:C[5]-3:H-1:	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]H)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH)	C[5](C[3,5]C[3,5]C[3]C)(CC[5,5]HH)(C[5]C[5]2)(H)	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]H)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5](C[3,5]C[3,5]C[3]C)(CC[5,5]HH)(C[5]C[5]2)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	113.2945	0.284	2	113.2945	0.080	2	113.2945	0.080	2	113.2945	0.080	2	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	4:4:3:2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C[3,5]-4:C-4:C[5]-3:O-2:	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH)	C[5](C[3,5]C[3,5]C[3]C)(CC[5,5]HH)(C[5]C[5]2)(OH)	C(C[5,5]C[5,5]C[5,6]O[5])(C[5]C[3,5]C[5]O)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CC[5]HH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C[5](C[3,5]C[3,5]C[3]C)(CC[5,5]HH)(C[5]C[5]2)(OH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	114.9600	0.045	2	114.9600	0.002	2	114.9600	0.002	2	114.9600	0.002	2	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:1:1:	4:4:2:4:	4:4:4:2:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]2O)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HH){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5,5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	120.5945	0.592	4	120.5945	0.350	4	120.5945	0.350	4	120.5945	0.350	4	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,5]	C[5]	4:4:2:1:	4:4:2:4:	4:4:2:4:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:O[5]-2:C-4:	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO)	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH)	C(C[5,5]C[5,5]C[5]O[5])(C[5]C[5]O[5]C)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CC[5]HO){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>}	119.6837	0.695	3	119.6837	0.483	3	119.6837	0.483	3	119.6837	0.483	3	119.0451	10.193	16	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6,6]	C[5]	4:4:1:1:	4:3:4:4:	4:4:4:1:	C[5,6,6]-4:C[5]-4:H-1:H-1:	C[5,3x6]-4:C[6,6]-3:C[5]-4:C-4:	C-4:C[5]-4:C[5]-4:H-1:	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]O)(C[5]C[5]HH)(CC[5]HH)	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5]2H)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]O)(C[6,6]C[3x6]O)(C[5]C[5]HH)(CC[5]HH){1|H<1>,2|C<3>,5|C<4>}	C[5](CC[5,6,6]HH)(C[5]C[5]HH)(C[5]O[5]CC)(H){1|C<4>,1|O<2>}	116.6140	0.000	1	116.6140	0.000	1	116.6140	0.000	1	116.6140	0.000	1	116.6140	0.000	1	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6]	C[5]	4:4:1:1:	3:4:3:4:	4:4:3:1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:C[5]-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(H)2	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]O)(CC[5]HH)	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(H)2	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]O)(CC[5]HH){1|C<3>,1|H<1>,4|C<4>}	C[5](C[5]O[5]CC)(CC[5,6]HH)(C[5]C[5]C)(H){1|C<3>}	108.3520	0.000	1	108.3520	0.000	1	108.3520	0.000	1	108.3520	0.000	1	114.4867	22.290	9	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6]	C[5]	4:4:1:1:	4:4:3:4:	4:4:3:1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-4:C-4:N[5]-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]N[5]H)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CC[5]HH)	C[5](C[5]O[5]HH)(CC[5,6]HH)(N[5]C[5]C)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]N[5]H)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)(CC[5]HH){1|C<3>,8|H<1>}	C[5](C[5]O[5]HH)(CC[5,6]HH)(N[5]C[5]C)(H){2|C<4>}	118.9620	0.000	1	118.9620	0.000	1	118.9620	0.000	1	118.9620	0.000	1	114.4867	22.290	9	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6]	C[5]	4:4:2:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[3,6]C[5]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){3|H<1>,4|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	115.9110	0.000	1	115.9110	0.000	1	117.0664	5.969	5	117.0664	5.969	5	114.4867	22.290	9	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6]	C[5]	4:4:2:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,1|O<2>,2|H<1>}	115.4340	0.000	1	117.3552	7.403	4	117.0664	5.969	5	117.0664	5.969	5	114.4867	22.290	9	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6]	C[5]	4:4:2:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){1|C<3>,2|H<1>,3|C<4>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	114.6910	0.000	1	117.3552	7.403	4	117.0664	5.969	5	117.0664	5.969	5	114.4867	22.290	9	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6]	C[5]	4:4:2:1:	4:4:4:4:	4:4:4:1:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[5]C[5]2H)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]O[5]HH)(C[6]C[6]HO)(CC[5]HO){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[5,6]HO)(H){1|C<4>,3|H<1>}	119.6480	0.952	2	117.3552	7.403	4	117.0664	5.969	5	117.0664	5.969	5	114.4867	22.290	9	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5,6]	C[5]	4:4:4:4:	4:4:4:1:	3:4:3:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6a]-3:C-4:C[5]-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[5,6]CC)(C[5]N[5]O)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,6a]C[5,6a]C[6a])(CC[5,6]CC)(C[5]N[5]O)(H){2|C<3>,2|C<4>}	108.8670	0.587	2	108.8670	0.344	2	108.8670	0.344	2	108.8670	0.344	2	114.4867	22.290	9	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5,6]	4:4:1:1:	4:2:4:4:	4:4:4:2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH)	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH)	C(C[5,6]C[5,6]2O)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]O[5]O[6]C)(CC[5]HH)(OH){2|H<1>,3|C<4>}	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	125.2630	0.000	1	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:2:4:4:	3:2:4:4:	C[5]-4:C[5]-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	N[5]-3:O[5]-2:C-4:C-4:	C(C[5]N[5]O[5]C)2(H)2	C[5](N[5]C[6a]C[5])(O[5]N[5])(CC[5]HH)(CH3)	C[5](N[5]C[6a]C[5])(O[5]N[5])(CC[5]HH)(CH3)	C(C[5]N[5]O[5]C)2(H)2	C[5](N[5]C[6a]C[5])(O[5]N[5])(CC[5]HH)(CH3){3|C<3>}	C[5](N[5]C[6a]C[5])(O[5]N[5])(CC[5]HH)(CH3){3|C<3>}	118.0600	0.000	1	118.0600	0.000	1	118.0600	0.000	1	118.0600	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:3:4:	3:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5,6a]C[6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[5]HH)	C[5](C[5]N[5]O)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5,6a]C[6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[5]HH){3|H<1>,5|C<3>}	C[5](C[5]N[5]O)(O[5]C[5])(CC[5]HH)(H){1|C<3>,1|O<1>}	116.4905	0.315	2	116.4905	0.099	2	116.4905	0.099	2	116.4905	0.099	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:3:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:C[6a]-3:C-4:	N[5]-3:N[5]-3:C-4:C-4:	C(C[5]C[6a]N[5]2)(C[5]N[5]2C)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[5]HH)(CH3)	C(C[5]C[6a]N[5]2)(C[5]N[5]2C)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CC[5]HH){2|H<1>,7|C<3>}	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[5]HH)(CH3){5|C<3>}	117.3680	0.361	2	117.3680	0.130	2	117.3680	0.130	2	117.3680	0.130	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:1:	3:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C(C[5]C[5,6a]2H)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H)	C(C[5]C[5,6a]2H)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H){2|H<1>,4|C<3>}	114.8920	0.000	1	114.8920	0.000	1	114.8920	0.000	1	114.8920	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:1:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]2C)(C[5]C[5,6a]2H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2	C(C[5]C[5,6a]2C)(C[5]C[5,6a]2H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2{2|H<1>,4|C<3>}	117.1810	0.000	1	117.1810	0.000	1	117.1810	0.000	1	117.1810	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C(C[5]C[5,6a]2C)(C[5]C[5,6a]2H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CClHH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H)	C(C[5]C[5,6a]2C)(C[5]C[5,6a]2H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CClHH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(H){2|H<1>,4|C<3>}	112.9730	0.000	1	112.9730	0.000	1	112.9730	0.000	1	112.9730	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]C[5,6]C)(C[5]C[5,6a]2C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CC[5]HH)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2	C(C[5]C[5,6a]C[5,6]C)(C[5]C[5,6a]2C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CC[5]HH)2{1|C<2>,2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2{2|H<1>,4|C<3>}	122.2560	0.000	1	122.2560	0.000	1	121.5315	1.050	2	121.6561	0.620	10	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]C[5,6]C)(C[5]C[5,6a]2C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CC[5]HH)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH)	C(C[5]C[5,6a]C[5,6]C)(C[5]C[5,6a]2C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CC[5]HH)2{1|C<2>,2|H<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH){2|H<1>,4|C<3>}	120.8070	0.000	1	120.8070	0.000	1	121.5315	1.050	2	121.6561	0.620	10	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH)	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH){2|H<1>,4|C<3>}	121.1790	0.000	1	121.1790	0.000	1	121.6873	0.642	8	121.6561	0.620	10	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2{2|H<1>,4|C<3>}	121.3735	0.278	2	121.3735	0.077	2	121.6873	0.642	8	121.6561	0.620	10	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CH3)	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CH3){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CH3){2|H<1>,4|C<3>}	121.2475	0.163	2	121.2475	0.027	2	121.6873	0.642	8	121.6561	0.620	10	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CH3){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)2{2|H<1>,4|C<3>}	122.8950	0.684	2	122.8950	0.469	2	121.6873	0.642	8	121.6561	0.620	10	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:3:4:4:	3:3:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH)	C(C[5]C[5,6a]2C)2(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH){2|H<1>,4|C<3>}	121.2870	0.000	1	121.2870	0.000	1	121.6873	0.642	8	121.6561	0.620	10	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:4:3:4:	4:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[6]-4:C[5]-3:C-4:	C[5,6]-4:N[5]-2:C-4:H-1:	C(C[5]C[5,6a]C[5]C[6])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]N[5]O)(CC[5]HH)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CC[5]HH)(H)	C(C[5]C[5,6a]C[5]C[6])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]O[6]H)(C[5]N[5]O)(CC[5]HH){2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5])(CC[5]HH)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	118.0307	0.579	3	118.0307	0.335	3	118.0307	0.335	3	118.0307	0.335	3	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	3:4:4:1:	4:2:4:4:	C[5]-4:C[5]-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]HH)(H)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]HH)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3){2|C<3>,4|H<1>}	116.0040	0.000	1	116.0040	0.000	1	116.0040	0.000	1	116.0040	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)2(F)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[5]FF)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]FF)(H)	C(C[5]C[5]O[5]H)2(F)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC[5]FF)(H){2|C<3>,2|C<4>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]FF)(H){2|C<4>}	115.2010	0.000	1	115.2010	0.000	1	115.2010	0.000	1	113.7725	4.081	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)2(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]O[5]H)2(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HH)(H){1|H<1>,2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HH)(H){2|C<4>}	112.3440	0.000	1	112.3440	0.000	1	112.3440	0.000	1	113.7725	4.081	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:1:	4:4:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2C)(O[5]C[5])(CC[5]HH)(H)	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2C)(O[5]C[5])(CC[5]HH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CC[5]HH)(CH3){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	117.6330	0.000	1	117.6330	0.000	1	117.6330	0.000	1	117.6330	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:2:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(OH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(OH){1|C<4>,3|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	111.7627	0.886	3	111.7627	0.786	3	111.7627	0.786	3	111.7627	0.786	3	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:2:	4:4:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:C-4:	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CC[5]HH)(OC)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3)	C(C[5]C[5,5]C[5]C)(C[5]C[5]O[5]O)(H)2	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CC[5]HH)(OC){1|C<3>,1|H<1>,2|C<4>}	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]C[6]H)(CC[5]HH)(CH3){4|C<4>,5|H<1>}	118.1750	0.000	1	118.1750	0.000	1	118.1750	0.000	1	118.1750	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:4:	3:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[5]C[5]H)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]H)(O[5]C[5])(CC[5]HH)(H){1|C<4>,1|O<1>}	117.6180	0.000	1	117.6180	0.000	1	117.6180	0.000	1	117.6180	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:4:	3:4:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]HH)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(CC[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5]HH)(H){1|O<1>,2|C<3>,2|H<1>}	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	113.1590	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:4:	4:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[3,5]-4:O[5]-2:C-4:H-1:	C(C[5]C[3,5]O[5]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3)	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[3,5]O[5]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<1>}	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CC[5]HH)(H){1|C<4>,1|O<1>}	117.8430	0.000	1	117.8430	0.000	1	117.8430	0.000	1	117.8430	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:2:4:4:	4:3:4:2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-3:C-4:O-2:	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi)	C(C[5]C[5]O[5]C)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH){1|O<1>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(OSi){2|C<4>}	119.7640	0.000	1	119.7640	0.000	1	119.7640	0.000	1	119.7640	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:3:4:1:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)2(H)2	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[5]HH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2H)2(H)2	C[5](C[5]C[5]CO)(C[5]C[5]C)(CC[5]HH)(H){3|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	112.9460	0.000	1	112.9460	0.000	1	112.9460	0.000	1	112.9460	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:3:4:4:	4:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	121.7930	0.000	1	121.7930	0.000	1	121.7930	0.000	1	121.7930	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:3:4:4:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){2|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	114.1210	0.000	1	114.1210	0.000	1	116.2710	9.245	2	116.2710	9.245	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:3:4:4:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	118.4210	0.000	1	118.4210	0.000	1	116.2710	9.245	2	116.2710	9.245	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HH)(CH3){4|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>}	115.8700	0.000	1	115.8700	0.000	1	117.4200	4.805	2	117.4200	4.805	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[5]HH)(CH3){1|O<1>,2|H<1>}	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[5]HH)(H){4|H<1>}	118.9700	0.000	1	118.9700	0.000	1	117.4200	4.805	2	117.4200	4.805	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5,5]C[5,6]C[5]2)(C[5]O[5]CH)(CC[5]HH)(H){1|O<1>,3|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){4|H<1>}	118.7190	0.000	1	118.7190	0.000	1	118.7190	0.000	1	118.7190	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:2:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(H)	C(C[5]C[5]2H)(C[5]C[5]2O)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CC[5]HH)(OH){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[5]HH)(H){2|C<4>}	113.2590	0.171	2	113.2590	0.029	2	113.2590	0.029	2	113.2590	0.029	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[3,5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[3,5]C[5]C)(C[5]C[5]O[5]H)(H)2	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[3,5]C[5]C)(C[5]C[5]O[5]H)(H)2	C[5](C[3,5]C[3,5]O[3]C)(C[5]C[5]CH)(CC[5]HH)(CH3){3|H<1>}	C[5](C[5]C[5]CC)(O[5]C[5])(CC[5]HH)(H){1|O<1>,2|H<1>}	114.7260	0.000	1	114.7260	0.000	1	114.7260	0.000	1	116.6360	7.296	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:2:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HH)(H){2|C<4>}	118.5460	0.000	1	118.5460	0.000	1	118.5460	0.000	1	116.6360	7.296	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|H<1>,1|O<1>}	117.0980	0.000	1	117.0980	0.000	1	117.0323	0.004	3	117.0323	0.004	3	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|H<1>,1|O<1>}	116.9770	0.000	1	116.9770	0.000	1	117.0323	0.004	3	117.0323	0.004	3	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:3:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HH)(CH3){1|O<2>,3|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HH)(H){1|O<1>}	117.0220	0.000	1	117.0220	0.000	1	117.0323	0.004	3	117.0323	0.004	3	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CC[5]HH)(H){1|C<3>,1|C<4>,5|H<1>}	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	117.4380	0.848	4	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){1|O<1>,2|H<1>}	118.3290	0.000	1	118.3290	0.000	1	117.7903	0.528	3	117.4380	0.848	4	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HH)(CH3){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[5]HH)(H){4|H<1>}	117.5210	0.788	2	117.5210	0.620	2	117.7903	0.528	3	117.4380	0.848	4	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	3:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[5]N[5]S[5]H)(OC)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(C[5]N[5]S[5]H)(OC)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H){1|C<3>,3|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	108.2820	0.000	1	108.2820	0.000	1	108.2820	0.000	1	108.2820	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	3:3:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5]HO)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]C)(C[5]O[5]O)(CC[5]HO)(H){1|O<1>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	111.6140	0.000	1	111.6140	0.000	1	111.6140	0.000	1	111.6140	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	3:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[5]HO)(CH3){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	122.5400	0.000	1	122.6025	0.008	2	122.6025	0.008	2	122.6025	0.008	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	3:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[5]HO)(CH3){3|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	122.6650	0.000	1	122.6025	0.008	2	122.6025	0.008	2	122.6025	0.008	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CC[5]HO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	112.4173	0.474	3	112.4173	0.225	3	112.4173	0.225	3	112.4889	1.386	7	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)2(OC[5])(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)2(OC[5])(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){1|O<1>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){1|O<1>}	114.8270	0.000	1	114.8270	0.000	1	112.5425	2.614	4	112.4889	1.386	7	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]HO)(H){1|H<1>,2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	112.3080	0.000	1	112.3080	0.000	1	112.5425	2.614	4	112.4889	1.386	7	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]H)2(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	111.5175	0.682	2	111.5175	0.466	2	112.5425	2.614	4	112.4889	1.386	7	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:1:	4:2:4:4:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HO)(CH3)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(H){1|C<4>,1|H<1>,1|O<1>}	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]HO)(CH3){1|C<4>,3|H<1>}	110.1810	0.000	1	110.1810	0.000	1	110.1810	0.000	1	110.1810	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:2:	4:3:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH){1|C<4>,3|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	111.4655	1.635	4	111.4655	2.673	4	111.8870	2.893	5	111.8870	2.893	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:2:	4:3:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]O[5]O)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HO)(OH){1|C<4>,3|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	113.5730	0.000	1	113.5730	0.000	1	111.8870	2.893	5	111.8870	2.893	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:4:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(CHHO){2|C<4>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	116.6760	0.000	1	116.6760	0.000	1	114.2713	4.408	3	114.2713	4.408	3	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:4:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(CHHO)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(CHHO){2|C<4>}	C[5](C[5]O[5]HH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	113.0690	0.378	2	113.0690	0.143	2	114.2713	4.408	3	114.2713	4.408	3	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:4:	4:3:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[5]-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CC[5]HO)(CH3){1|C<4>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){2|C<4>}	113.0942	0.638	6	113.0942	0.407	6	113.0942	0.407	6	113.0942	0.407	6	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:4:	4:4:4:2:	C[5]-4:C[5]-4:O-2:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CC[5]HO)(CH3){3|H<1>,4|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OH){1|C<4>,1|O<2>,2|H<1>}	118.1240	0.000	1	118.1240	0.000	1	118.7820	0.790	5	118.7820	0.790	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:4:	4:4:4:2:	C[5]-4:C[5]-4:O-2:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|H<1>,2|O<2>}	117.7530	0.000	1	118.9465	0.873	4	118.7820	0.790	5	118.7820	0.790	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:4:	4:4:4:2:	C[5]-4:C[5]-4:O-2:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3){1|C<3>,3|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|O<2>,2|H<1>}	119.0150	0.000	1	118.9465	0.873	4	118.7820	0.790	5	118.7820	0.790	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:2:4:4:	4:4:4:2:	C[5]-4:C[5]-4:O-2:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC)	C(C[5]C[5,6]O[5]C)(C[5]C[5]2O)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[5]HO)(CH3){2|C<3>,2|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]HO)(OC){1|C<4>,1|O<2>,2|H<1>}	119.5090	0.747	2	118.9465	0.873	4	118.7820	0.790	5	118.7820	0.790	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:3:4:1:	3:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C[5](C[5]O[5]C)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){2|C<4>}	C[5](C[5]O[5]C)(O[5]C[5])(CC[5]HO)(H){1|O<1>}	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	112.8410	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:3:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OC)(H)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OC)(H)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	113.5390	0.000	1	113.5390	0.000	1	113.3190	0.097	2	113.3190	0.097	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:3:4:1:	4:2:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H)	C(C[5]C[5]N[5]H)(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[5]HO)(H){1|C<4>,1|H<1>}	C[5](C[5]O[5]CH)(O[5]C[5])(CC[5]HO)(H){2|C<4>}	113.0990	0.000	1	113.0990	0.000	1	113.3190	0.097	2	113.3190	0.097	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:3:4:3:	4:3:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]N[5]C)(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO){1|C<3>,3|H<1>}	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[5]HO)(H){1|C<3>,1|H<1>}	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	114.5460	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	115.7770	2.836	3	117.0678	12.027	4	117.2888	9.264	5	117.2888	9.264	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){4|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	120.9400	0.000	1	117.0678	12.027	4	117.2888	9.264	5	117.2888	9.264	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:3:4:4:	4:4:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[5]HO)(CH3){2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5]HO)(H){1|O<1>}	118.1730	0.000	1	118.1730	0.000	1	117.2888	9.264	5	117.2888	9.264	5	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]2H)2(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]HO)(H)	C[5](C[5]C[5]HH)2(CC[5]HO)(H)	C(C[5]C[5]2H)2(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]HO)(H){4|H<1>}	C[5](C[5]C[5]HH)2(CC[5]HO)(H){4|H<1>}	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	112.4850	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:2:1:	4:4:4:4:	4:3:4:1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H)	C(C[5]C[5]2C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CC[5]HO)(CH3){1|O<2>,3|H<1>}	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[5]HO)(H){1|O<1>}	115.6730	0.000	1	115.6730	0.000	1	115.6730	0.000	1	115.6730	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:4:1:	3:2:4:3:	4:2:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO)	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]CH)(H)	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO){2|C<4>,2|F<1>}	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]CH)(H){1|C<3>}	116.9150	0.000	1	116.9150	0.000	1	116.9150	0.000	1	116.9150	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:4:1:	4:3:4:1:	4:3:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C(C[5]C[5]2H)2(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H)	C(C[5]C[5]2H)2(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H){2|C<3>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H){2|C<3>}	112.6820	0.000	1	112.6820	0.000	1	112.6820	0.000	1	112.6820	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:4:1:	4:3:4:3:	2:2:4:3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	O[5]-2:O[5]-2:C-4:C-3:	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO)	C[5](O[5]C[5])2(CC[5]CH)(CCH)	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO){1|C<3>,1|C<4>,1|H<1>}	C[5](O[5]C[5])2(CC[5]CH)(CCH){4|H<1>}	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	114.2540	0.000	1	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:4:1:	4:4:4:1:	4:2:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H){1|C<4>,3|H<1>}	108.9280	0.000	1	109.6475	1.035	2	109.6475	1.035	2	109.6475	1.035	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:4:1:	4:4:4:1:	4:2:4:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H){1|H<1>,1|O<2>,2|C<4>}	110.3670	0.000	1	109.6475	1.035	2	109.6475	1.035	2	109.6475	1.035	2	115.6762	13.758	101	116.0959	15.524	128
490	474	474	0:SP3_SP3_SP3	C	C[5]	C[5]	4:4:4:4:	4:4:4:1:	4:4:4:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-4:C[5]-4:C-4:H-1:	N[5]-4:C[5]-4:C-4:H-1:	C(C[5]C[5]N[5]H)2(CH3)2	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H)	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H)	C(C[5]C[5]N[5]H)2(CH3)2	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H){1|C<4>,3|H<1>}	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H){1|C<4>,3|H<1>}	109.3707	0.593	3	109.3707	0.351	3	109.3707	0.351	3	109.3707	0.351	3	115.6762	13.758	101	116.0959	15.524	128
490	474	478	0:SP3_SP3_SP3	C	C[5]	C[4]	4:4:4:2:	4:4:4:2:	4:4:4:1:	C[4]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C[4]-4:C[4]-4:C-4:H-1:	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH)	C[4](C[4]C[4]CO)(C[4]C[4]HH)(CC[5]CO)(H)	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH){1|O<1>}	C[4](C[4]C[4]CO)(C[4]C[4]HH)(CC[5]CO)(H){2|C<4>}	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	111.3310	0.000	1	112.2350	1.634	2	112.2350	1.634	2
490	474	478	0:SP3_SP3_SP3	C	C[5]	C[4]	4:4:4:4:	2:2:4:4:	3:4:4:2:	C[4]-4:C[5]-4:C-4:C-4:	O[5]-2:O[5]-2:C-4:C-4:	C[4,6a]-3:C[4]-4:C-4:O-2:	C(C[4]C[4,6a]C[4]O)(C[5]O[5]2C)(CH3)2	C[5](O[5]C[5])2(CC[4]CC)(CH3)	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]CC)(CC[5]CC)(OH)	C(C[4]C[4,6a]C[4]O)(C[5]O[5]2C)(CH3)2	C[5](O[5]C[5])2(CC[4]CC)(CH3){4|H<1>}	C[4](C[4,6a]C[4,6a]C[6a])(C[4]C[4,6a]CC)(CC[5]CC)(OH){1|H<1>,2|C<3>}	113.1390	0.000	1	113.1390	0.000	1	113.1390	0.000	1	113.1390	0.000	1	112.2350	1.634	2	112.2350	1.634	2
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3,5]	4:4:1:1:	4:2:2:4:	4:4:4:4:	C[3,5]-4:C[5]-4:H-1:H-1:	C-4:O[5]-2:O[5]-2:C-4:	C[3,5]-4:C[3]-4:C[5]-4:C-4:	C(C[3,5]C[3,5]C[3]C[5])(C[5]O[5]2C)(H)2	C[5](CC[3,5]HH)(O[5]C[5])2(CH3)	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH)	C(C[3,5]C[3,5]C[3]C[5])(C[5]O[5]2C)(H)2	C[5](CC[3,5]HH)(O[5]C[5])2(CH3){4|H<1>}	C[3,5](C[3,5]C[3]C[5]C)(C[3]C[3,5]HH)(C[5]N[5]HH)(CC[5]HH){1|S<4>,2|H<1>}	114.4780	0.000	2	114.4780	0.000	2	114.4780	0.000	2	114.4780	0.000	2	114.4780	0.000	2	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	3:2:4:1:	4:2:4:4:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CC[3]HH)(H){1|C<4>,1|O<1>}	C[3](C[3]C[5]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	115.8870	0.000	1	115.8870	0.000	1	114.7150	2.747	2	114.7150	2.747	2	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	3:2:4:1:	4:2:4:4:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CC[3]HH)(H){1|C<4>,1|O<1>}	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<3>,1|O<2>}	113.5430	0.000	1	113.5430	0.000	1	114.7150	2.747	2	114.7150	2.747	2	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	3:2:4:4:	4:2:4:1:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[3]HH)(CCHH)	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]O[5]C)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[3]HH)(CCHH){2|C<3>}	C[3](C[3]C[6a]O[3]H)(O[3]C[3])(CC[5]HH)(H){2|C<3>}	114.0910	0.159	3	114.0910	0.025	3	114.0910	0.025	3	114.0910	0.025	3	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	3:3:4:4:	3:4:3:4:	C[3]-4:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:C-4:	N[3]-3:C[3]-4:C[6a]-3:C-4:	C(C[3]C[6a]C[3]N[3])(C[5]N[5]2C)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[3]HH)(CH3)	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH)	C(C[3]C[6a]C[3]N[3])(C[5]N[5]2C)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CC[3]HH)(CH3){5|C<3>}	C[3](N[3]C[6a]C[3])(C[3]N[3]Cl2)(C[6a]C[6a]2)(CC[5]HH){2|H<1>,4|C<3>}	113.5040	0.000	1	113.5040	0.000	1	113.5040	0.000	1	113.5040	0.000	1	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:2:4:1:	4:2:4:4:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CC[3]HH)(H){1|O<1>,2|C<4>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	113.3480	0.000	1	113.3480	0.000	1	114.7497	1.475	3	116.1095	3.955	6	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:2:4:1:	4:2:4:4:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CC[3]HH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[3](C[3]C[3]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<4>,1|H<1>,1|O<2>}	115.4180	0.000	1	115.4180	0.000	1	114.7497	1.475	3	116.1095	3.955	6	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:2:4:1:	4:2:4:4:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	C(C[3]C[3]O[3]C)(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[3]HH)(H){1|C<3>,1|O<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	115.4830	0.000	1	115.4830	0.000	1	114.7497	1.475	3	116.1095	3.955	6	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:2:4:1:	4:2:4:4:	C[5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[5]C[3,5]O[5]H)(C[3]C[3]O[3]C)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	C(C[5]C[3,5]O[5]H)(C[3]C[3]O[3]C)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CC[3]HH)(H){1|C<3>,1|O<1>}	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<3>,1|O<2>}	117.1700	0.000	1	116.5580	0.749	2	116.5580	0.749	2	116.1095	3.955	6	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:2:4:1:	4:2:4:4:	C[5]-4:C[3]-4:H-1:H-1:	C[3,5]-4:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[5]C[3,5]O[5]H)(C[3]C[3]O[3]C)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3)	C(C[5]C[3,5]O[5]H)(C[3]C[3]O[3]C)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CC[3]HH)(H){1|C<4>,1|O<1>}	C[3](C[3]C[5a]O[3]H)(O[3]C[3])(CC[5]HH)(CH3){1|C<3>,1|O<2>}	115.9460	0.000	1	116.5580	0.749	2	116.5580	0.749	2	116.1095	3.955	6	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:2:4:1:	4:2:4:4:	C[5]-4:C[3]-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[5]C[5,6]O[5]H)(C[3]C[3]O[3]C)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	C(C[5]C[5,6]O[5]H)(C[3]C[3]O[3]C)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC[3]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(CH3)	119.2920	0.000	1	119.2920	0.000	1	119.2920	0.000	1	116.1095	3.955	6	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:3:4:2:	4:4:4:1:	C[5]-4:C[3]-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:O-2:	C[3]-4:C[3]-4:C-4:H-1:	C(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CC[3]HH)(OH)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	C(C[5]C[5,5]C[5]O)(C[3]C[3]2H)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]C)(CC[3]HH)(OH){2|C<3>,3|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HH)(H)	115.2990	0.000	1	115.2990	0.000	1	115.2990	0.000	1	115.2990	0.000	1	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:3:4:4:	4:2:4:1:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[3]HH)(CH3){1|C<4>,1|H<1>}	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	115.6850	0.000	1	115.6850	0.000	1	115.6850	0.000	1	115.6850	0.000	1	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:4:4:1:	4:2:4:1:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]HH)(H){2|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	113.4057	0.136	3	113.4057	0.018	3	113.4057	0.018	3	114.4816	15.182	5	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:4:4:1:	4:2:4:1:	C[3]-4:C[5]-4:H-1:H-1:	C[5]-4:S[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]S[5]H)(H)2	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]S[5]H)(H)2	C[5](C[5]C[5]HH)(S[5]N[5]OO)(CC[3]HH)(H){1|C<4>,2|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]HH)(H)	121.1950	0.000	1	121.1950	0.000	1	121.1950	0.000	1	114.4816	15.182	5	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:1:1:	4:4:4:1:	4:2:4:1:	C[5]-4:C[3]-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	C(C[5]C[5,5,6]C[5]H)(C[3]C[3]O[3]H)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CC[3]HH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HH)(H)	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	114.4816	15.182	5	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:2:1:	4:3:4:1:	4:2:4:1:	C[3]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[3]HO)(H)	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CC[3]HO)(H){1|O<1>}	C[3](C[3]O[3]CC)(O[3]C[3])(CC[5]HO)(H)	114.2660	0.124	2	114.2660	0.015	2	114.2660	0.015	2	114.2660	0.015	2	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:2:1:	4:4:4:1:	4:2:4:4:	C[3]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:C-4:	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[3]HO)(H)	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	C(C[3]C[3]O[3]C)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[3]HO)(H){1|C<4>,3|H<1>}	C[3](C[3]O[3]HH)(O[3]C[3])(CC[5]HO)(CCHH)	116.7110	0.000	1	116.7110	0.000	1	116.7110	0.000	1	116.7110	0.000	1	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:2:1:	4:4:4:4:	4:4:4:1:	C[3]-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[3]-4:C[3]-4:C-4:H-1:	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO)	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	C(C[3]C[3]2H)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[3]HO)(CHHO){1|O<2>,3|H<1>}	C[3](C[3]C[3]CC)(C[3]C[3]CH)(CC[5]HO)(H)	115.1770	0.000	1	115.1770	0.000	1	115.1770	0.000	1	115.1770	0.000	1	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:4:1:	4:4:4:1:	4:2:4:1:	C[3]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H){2|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	111.4590	3.572	2	111.4590	12.761	2	111.4590	12.761	2	110.3628	5.902	4	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:4:1:	4:4:4:1:	4:2:4:1:	C[5]-4:C[3]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|O<2>,2|C<4>,4|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	109.0050	0.000	1	109.0050	0.000	1	109.2665	0.137	2	110.3628	5.902	4	114.3380	7.439	27	114.3477	6.909	29
490	474	486	0:SP3_SP3_SP3	C	C[5]	C[3]	4:4:4:1:	4:4:4:1:	4:2:4:1:	C[5]-4:C[3]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[3]-4:O[3]-2:C-4:H-1:	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C[3](C[3]O[3]CH)(O[3]C[3])(CC[5]CH)(H)	109.5280	0.000	1	109.5280	0.000	1	109.2665	0.137	2	110.3628	5.902	4	114.3380	7.439	27	114.3477	6.909	29
490	474	490	0:SP3_SP3_SP3	C	C[3x5,6,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3x5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[3x5,3x6]-4:C[5,5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]C[5,5])(CCHH)(H)2	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]O)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]O)(CCHH)	C(CC[3x5,6,6]HH)(CCHH)(H)2	C(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]C[5,5])(CCHH)(H)2	C[3x5,6,6](C[3x5,6,6]C[3x5,3x6]C[5,5]O)(C[3x5,3x6]C[3x5,6,6]2H)(C[5,5]C[3x5,6,6]O)(CCHH){3|C<4>,5|H<1>}	C(CC[3x5,6,6]HH)(CCHH)(H)2	116.6630	0.000	1	116.6630	0.000	1	116.6630	0.000	1	116.6630	0.000	1	112.4570	11.407	4	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5,6,6]	C	4:4:4:4:	3:3:2:4:	4:1:1:1:	C[3x5,6,6]-4:C-4:C-4:C-4:	P[5,5,6,6]-3:P[5,5,6,6]-3:Se[5,5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x5,6,6]P[5,5,6,6]2Se[5,5])(CH3)3	C[3x5,6,6](P[5,5,6,6]C[4,5,6,6]Se[5])2(Se[5,5]P[4,5,5,6])(CC3)	C(CC[3x5,6,6]CC)(H)3	C(C[3x5,6,6]P[5,5,6,6]2Se[5,5])(CH3)3	C[3x5,6,6](P[5,5,6,6]C[4,5,6,6]Se[5])2(Se[5,5]P[4,5,5,6])(CC3){1|Se<2>,2|C<4>}	C(CC[3x5,6,6]CC)(H)3	111.0550	2.306	3	111.0550	5.317	3	111.0550	5.317	3	111.0550	5.317	3	112.4570	11.407	4	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5,6]	C	4:4:1:1:	4:4:2:4:	4:2:1:1:	C[3x5,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[4,5,5,6]-4:O[5,5]-2:C-4:	C-4:O-2:H-1:H-1:	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(CHHO)(H)2	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(CCHH)	C(CC[3x5,6]HH)(OH)(H)2	C(C[3x5,6]C[3x5,6,6]C[4,5,5,6]O[5,5])(CHHO)(H)2	C[3x5,6](C[3x5,6,6]C[3x5,6,6]C[3x5,6]H)(C[4,5,5,6]C[4,5,5,6]2H)(O[5,5]C[3x5,6])(CCHH){4|C<4>,4|H<1>}	C(CC[3x5,6]HH)(OH)(H)2	112.4875	0.776	2	112.4875	0.602	2	112.4875	0.602	2	112.4875	0.602	2	112.4811	1.885	10	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[3x5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:N[5,5,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[3x5,6]C[5,5,6]2N[5,5,6])(CCHH)(H)2	C[3x5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6,6]C[5])(CCHH)	C(CC[3x5,6]HH)(CCHH)(H)2	C(C[3x5,6]C[5,5,6]2N[5,5,6])(CCHH)(H)2	C[3x5,6](C[5,5,6]C[5,5,6,6]C[5]H)(C[5,5,6]C[5,6]O[5,6]H)(N[5,5,6]C[5,6,6]C[5])(CCHH){1|C<4>,1|O<2>,7|H<1>}	C(CC[3x5,6]HH)(CCHH)(H)2	113.9650	0.000	1	113.9650	0.000	1	113.9650	0.000	1	113.9650	0.000	1	112.4811	1.885	10	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[3x5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH)	C(CC[3x5,6]CH)(H)3	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(CC[3x5,6]CH)(H)3	112.1475	1.768	2	112.1475	3.128	2	112.1475	3.128	2	112.1475	3.128	2	112.4811	1.885	10	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5,6]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[3x5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH)	C(CC[3x5,6]CH)(CCHH)(H)2	C(C[3x5,6]C[5,5,6]2C[5,5])(CCHH)(CH3)(H)	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]C[5,5,6]HH)(CCCH){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(CC[3x5,6]CH)(CCHH)(H)2	113.4145	0.180	2	113.4145	0.033	2	113.4145	0.033	2	113.4145	0.033	2	112.4811	1.885	10	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5,6]	C	4:4:4:4:	3:4:2:4:	4:1:1:1:	C[3x5,6]-4:C-4:C-4:C-4:	P[3,5,5,6]-3:C[4x5]-4:P[5,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3)	C(CC[3x5,6]CC)(H)3	C(C[3x5,6]P[3,5,5,6]C[4x5]P[5,6])(CH3)3	C[3x5,6](P[3,5,5,6]C[3,5,5,6]P[3,5,5])(C[4x5]P[3x5,6]P[5,5]C)(P[5,6]C[5,6])(CC3){1|Cr<6>,1|O<1>,2|C<4>}	C(CC[3x5,6]CC)(H)3	111.5823	1.819	3	111.5823	3.308	3	111.5823	3.308	3	111.5823	3.308	3	112.4811	1.885	10	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[3x5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C-4:C[5]-3:H-1:H-1:	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH)	C(CC[3x5]HH)(C[5]C[5]2)(H)2	C(C[3x5]C[5,5]3)(CC[5]HH)(H)2	C[3x5](C[5,5]C[3,5]C[5,5]H)(C[5,5]C[3,5]O[5]H)(C[5,5]C[5]2H)(CCHH){3|C<4>,3|H<1>,3|O<2>}	C(CC[3x5]HH)(C[5]C[5]2)(H)2	114.4610	0.000	1	114.4610	0.000	1	114.4610	0.000	1	114.4610	0.000	1	117.1183	5.297	3	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[3x5]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[3x5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH)	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)2(CCHH){1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	118.4470	0.040	2	118.4470	0.002	2	118.4470	0.002	2	118.4470	0.002	2	117.1183	5.297	3	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[4x5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[4x5,6]-4:C-4:H-1:H-1:	C[4,4x5,6]-4:C[5,5,6,6]-4:C[5,5,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[4x5,6]C[4,4x5,6]C[5,5,6,6]C[5,5,6])(CCHH)(H)2	C[4x5,6](C[4,4x5,6]C[4,5,5,6,6]C[4,5]C[5,6])(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,5,6]C[4,5,5,6]O)(CCHH)	C(CC[4x5,6]HH)(CHHN)(H)2	C(C[4x5,6]C[4,4x5,6]C[5,5,6,6]C[5,5,6])(CCHH)(H)2	C[4x5,6](C[4,4x5,6]C[4,5,5,6,6]C[4,5]C[5,6])(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,5,6]C[4,5,5,6]O)(CCHH){1|O<2>,2|C<4>,7|H<1>}	C(CC[4x5,6]HH)(CHHN)(H)2	120.6260	0.000	1	120.6260	0.000	1	120.6260	0.000	1	120.6260	0.000	1	120.6260	0.000	1	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[4x5]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[4x5]-4:C-4:C-4:C-4:	C[3x5,6]-4:P[3x5,6]-3:P[5,5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[4x5]C[3x5,6]P[3x5,6]P[5,5])(CH3)3	C[4x5](C[3x5,6]P[3,5,5,6]P[5,6]C)(P[3x5,6]C[3,5,5,6]C[5,6])(P[5,5]P[3,5,5]O)(CC3)	C(CC[4x5]CC)(H)3	C(C[4x5]C[3x5,6]P[3x5,6]P[5,5])(CH3)3	C[4x5](C[3x5,6]P[3,5,5,6]P[5,6]C)(P[3x5,6]C[3,5,5,6]C[5,6])(P[5,5]P[3,5,5]O)(CC3){1|Cr<6>,2|C<4>}	C(CC[4x5]CC)(H)3	112.3977	1.748	3	112.3977	3.054	3	112.3977	3.054	3	112.3977	3.054	3	112.3977	3.054	3	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,3x6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,3x6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,3x6]C[5,3x6]C[5,6,6]C[6,6])(CCHH)(H)2	C[5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C(CC[5,3x6]HH)(CN[6]HH)(H)2	C(C[5,3x6]C[5,3x6]C[5,6,6]C[6,6])(CCHH)(H)2	C[5,3x6](C[5,3x6]C[5,6]C[6,6]C[6])(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|N<3>,1|O<1>,2|C<4>,2|O<2>,7|H<1>}	C(CC[5,3x6]HH)(CN[6]HH)(H)2	116.9275	0.305	2	116.9275	0.093	2	116.9275	0.093	2	119.3838	3.839	6	116.6061	20.809	12	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,3x6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5,6,6]-4:C[6,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH)	C(CC[5,3x6]HH)(CHHN)(H)2	C(C[5,3x6]C[5,6,6]2C[6,6])(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]C)(C[5,6,6]C[6,6]C[5]H)(C[6,6]C[6,6]O)(CCHH){1|C<4>,1|O<1>,8|H<1>}	C(CC[5,3x6]HH)(CHHN)(H)2	120.6120	0.577	4	120.6120	0.333	4	120.6120	0.333	4	119.3838	3.839	6	116.6061	20.809	12	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,3x6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,3x6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH)	C(CC[5,3x6]HH)(CN[5]HH)(H)2	C(C[5,3x6]C[5,6,6]3)(CCHH)(H)2	C[5,3x6](C[5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]2)(CCHH){1|O<1>,1|O<2>,4|C<4>,9|H<1>}	C(CC[5,3x6]HH)(CN[5]HH)(H)2	122.4870	0.000	1	122.4870	0.000	1	122.4870	0.000	1	122.4870	0.000	1	116.6061	20.809	12	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,3x6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,3x6]-4:C-4:C-4:H-1:	Ge[5,3x6]-4:C[3x6]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,3x6]Ge[5,3x6]C[3x6]C[5,6])(CH3)2(H)	C[5,3x6](Ge[5,3x6]C[5,6a]C[6,6]2)(C[3x6]Ge[3x6]C[6]H)(C[5,6]C[5,6a]C[6])(CCCH)	C(CC[5,3x6]CH)(H)3	C(C[5,3x6]Ge[5,3x6]C[3x6]C[5,6])(CH3)2(H)	C[5,3x6](Ge[5,3x6]C[5,6a]C[6,6]2)(C[3x6]Ge[3x6]C[6]H)(C[5,6]C[5,6a]C[6])(CCCH){2|C<4>,2|H<1>,6|C<3>}	C(CC[5,3x6]CH)(H)3	113.6975	2.624	2	113.6975	6.886	2	113.6975	6.886	2	113.6975	6.886	2	116.6061	20.809	12	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,3x6]	C	4:4:4:4:	3:4:2:4:	4:1:1:1:	C[5,3x6]-4:C-4:C-4:C-4:	P[3,5,6,6]-3:P[5,6,6]-4:P[6,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,3x6]P[3,5,6,6]P[5,6,6]P[6,6])(CH3)3	C[5,3x6](P[3,5,6,6]C[3,4,6,6]P[3,4,5])(P[5,6,6]C[4,5,6,6]ClO)(P[6,6]C[6,6])(CC3)	C(CC[5,3x6]CC)(H)3	C(C[5,3x6]P[3,5,6,6]P[5,6,6]P[6,6])(CH3)3	C[5,3x6](P[3,5,6,6]C[3,4,6,6]P[3,4,5])(P[5,6,6]C[4,5,6,6]ClO)(P[6,6]C[6,6])(CC3){1|P<3>,3|C<4>}	C(CC[5,3x6]CC)(H)3	111.0293	2.420	3	111.0293	5.857	3	111.0293	5.857	3	111.0293	5.857	3	116.6061	20.809	12	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,3x6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,5,3x6]-4:C-4:H-1:H-1:	C[5,5,6,6]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH)	C(CC[5,5,3x6]HH)(CHHN)(H)2	C(C[5,5,3x6]C[5,5,6,6]C[5,6,6]2)(CCHH)(H)2	C[5,5,3x6](C[5,5,6,6]C[6,6]C[5]2)(C[5,6,6]C[6,6]C[5]H)(C[5,6,6]C[6,6]O[5]O)(CCHH){1|C<4>,3|O<2>,9|H<1>}	C(CC[5,5,3x6]HH)(CHHN)(H)2	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	117.4010	0.000	1	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,5,6,6]-4:C-4:H-1:H-1:	C[3x5]-4:C[5,6,6]-4:C[5,6,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH)	C(CC[5,5,6,6]HH)(CHHN)(H)2	C(C[5,5,6,6]C[5,6,6]2C[3x5])(CCHH)(H)2	C[5,5,6,6](C[3x5]C[5,5,6]C[5]O[5])(C[5,6,6]C[5,6]C[6]H)(C[5,6,6]O[5,6]C[6]H)(CCHH){1|O<2>,3|C<4>,8|H<1>}	C(CC[5,5,6,6]HH)(CHHN)(H)2	115.6330	0.000	1	115.6330	0.000	1	115.6330	0.000	1	115.6330	0.000	1	111.5921	3.954	7	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6,6]	C	4:4:4:4:	3:3:2:4:	4:1:1:1:	C[5,5,6,6]-4:C-4:C-4:C-4:	P[5,6,6]-3:P[5,6,6]-3:Se[5,5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6,6]P[5,6,6]2Se[5,5])(CH3)3	C[5,5,6,6](P[5,6,6]C[4,5,6,6]Se)2(Se[5,5]P[4,5,5,6])(CC3)	C(CC[5,5,6,6]CC)(H)3	C(C[5,5,6,6]P[5,6,6]2Se[5,5])(CH3)3	C[5,5,6,6](P[5,6,6]C[4,5,6,6]Se)2(Se[5,5]P[4,5,5,6])(CC3){1|Se<3>,2|C<4>}	C(CC[5,5,6,6]CC)(H)3	110.8647	0.810	3	110.8647	0.656	3	110.8647	0.656	3	110.8647	0.656	3	111.5921	3.954	7	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6,6]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[5,5,6,6]-4:C-4:C-4:C-4:	P[3,5,6,6]-3:C[5,5,6,6]-4:P[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6,6]C[5,5,6,6]P[3,5,6,6]P[5,6])(CH3)3	C[5,5,6,6](P[3,5,6,6]C[3,5,6,6]P[3,6,6])(C[5,5,6,6]P[5,5,6,6]P[6,6]C)(P[5,6]C[5,6]W)(CC3)	C(CC[5,5,6,6]CC)(H)3	C(C[5,5,6,6]C[5,5,6,6]P[3,5,6,6]P[5,6])(CH3)3	C[5,5,6,6](P[3,5,6,6]C[3,5,6,6]P[3,6,6])(C[5,5,6,6]P[5,5,6,6]P[6,6]C)(P[5,6]C[5,6]W)(CC3){1|C<3>,1|W<6>,2|C<4>}	C(CC[5,5,6,6]CC)(H)3	110.9727	1.293	3	110.9727	1.673	3	110.9727	1.673	3	110.9727	1.673	3	111.5921	3.954	7	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	2:3:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C-4:C[5]-4:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CC[5]HH)(H)2	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH)	C(CC[5,5,6]HH)(C[5]C[5]2C)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CC[5]HH)(H)2	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH){1|C<3>,2|H<1>}	C(CC[5,5,6]HH)(C[5]C[5]2C)(H)2	114.2200	0.000	1	114.2200	0.000	1	114.2200	0.000	1	115.0165	1.269	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	2:3:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CC[6]HH)(H)2	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH)	C(C[6]C[5,6]C[6]O)(CC[5,5,6]HH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CC[6]HH)(H)2	C[5,5,6](O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(C[5,6]C[5,6]H)(CCHH){1|C<3>,2|H<1>}	C(C[6]C[5,6]C[6]O)(CC[5,5,6]HH)(H)2	115.8130	0.000	1	115.8130	0.000	1	115.8130	0.000	1	115.0165	1.269	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,6,6a]2C[5,5])(CH3)(H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(C[5,5]C[5,5,6]SnO)(CCHH)	C(CC[5,5,6]HH)(H)3	C(C[5,5,6]C[5,6,6a]2C[5,5])(CH3)(H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(C[5,5]C[5,5,6]SnO)(CCHH){1|C<4>,2|H<1>,4|C<3>}	C(CC[5,5,6]HH)(H)3	116.0455	1.043	4	116.0455	1.088	4	116.0455	1.088	4	116.0455	1.088	4	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,6,6a]2C[5,5])(CCHH)(H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(C[5,5]C[5,5,6]SnO)(CCHH)	C(CC[5,5,6]HH)(CCHH)(H)2	C(C[5,5,6]C[5,6,6a]2C[5,5])(CCHH)(H)2	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])2(C[5,5]C[5,5,6]SnO)(CCHH){1|C<4>,2|H<1>,4|C<3>}	C(CC[5,5,6]HH)(CCHH)(H)2	116.4475	0.738	2	116.4475	0.544	2	116.4475	0.544	2	116.4475	0.544	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:2:2:4:	4:2:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C-4:O-2:H-1:H-1:	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CHHO)(H)2	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH)	C(CC[5,5,6]HH)(OC)(H)2	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CHHO)(H)2	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH){1|C<4>,1|O<2>,3|H<1>}	C(CC[5,5,6]HH)(OC)(H)2	114.1480	0.000	1	114.1480	0.000	1	114.1480	0.000	1	114.1480	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:2:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH)	C(CC[5,5,6]HH)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(CC[5,5,6]HH)(H)3	113.2800	0.075	3	113.2800	0.006	3	113.2800	0.006	3	113.2108	0.023	4	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:2:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CH3)(H)2	C[5,5,6](C[5,6]C[5,5,6]CH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CCHH)	C(CC[5,5,6]HH)(H)3	C(C[5,5,6]C[5,6]2O[5,5])(CH3)(H)2	C[5,5,6](C[5,6]C[5,5,6]CH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CCHH){1|C<3>,1|C<4>,2|H<1>}	C(CC[5,5,6]HH)(H)3	113.0030	0.000	1	113.0030	0.000	1	113.0030	0.000	1	113.2108	0.023	4	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:2:3:4:	4:3:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C-4:C[6a]-3:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CC[6a]HH)(H)2	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH)	C(CC[5,5,6]HH)(C[6a]C[6a]2)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CC[6a]HH)(H)2	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(CCHH){1|C<4>,3|H<1>}	C(CC[5,5,6]HH)(C[6a]C[6a]2)(H)2	112.0530	0.000	1	112.0530	0.000	1	112.0530	0.000	1	112.0530	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:B[5,5]-3:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]B[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH)	C(CC[5,5,6]HH)(H)3	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]B[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH){3|C<4>,5|C<3>}	C(CC[5,5,6]HH)(H)3	116.3400	0.000	1	116.3400	0.000	1	116.6265	0.164	2	116.6265	0.164	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:B[5,5]-3:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH)	C(CC[5,5,6]HH)(H)3	C(C[5,5,6]C[5,5,6]B[5,5]C[5,6])(CH3)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(B[5,5]C[5,5,6]C[6a])(C[5,6]C[5,6]C)(CCHH){1|B<3>,3|C<3>,4|C<4>}	C(CC[5,5,6]HH)(H)3	116.9130	0.000	1	116.9130	0.000	1	116.6265	0.164	2	116.6265	0.164	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:S[5,5]-3:C[5,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]S[5,5])(CCHH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]O)(C[5,6]C[5,6]H)(CCHH)	C(CC[5,5,6]HH)(CH3)(H)2	C(C[5,5,6]C[5,5,6]C[5,6]S[5,5])(CCHH)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(S[5,5]C[5,5,6]O)(C[5,6]C[5,6]H)(CCHH){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(CC[5,5,6]HH)(CH3)(H)2	116.3770	0.000	1	116.3770	0.000	1	116.3770	0.000	1	116.3530	0.001	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(H)2	C[5,5,6](C[5,6]C[5,6]SiH)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCHH)	C(CC[5,5,6]HH)(CCHH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(H)2	C[5,5,6](C[5,6]C[5,6]SiH)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCHH){1|C<3>,3|H<1>}	C(CC[5,5,6]HH)(CCHH)(H)2	116.3290	0.000	1	116.3290	0.000	1	116.3290	0.000	1	116.3530	0.001	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,3x6]-4:C[5,6,6a]-3:C[5,5]-4:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]HH)(CCHH)	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	C[5,5,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]HH)(CCHH){1|C<4>,2|H<1>,7|C<3>}	C(C[5,5,6]C[5,5,3x6]C[5,6,6a]C[5,5])(CC[5,5,6]HH)(H)2	117.7155	0.298	2	117.7155	0.089	2	117.7155	0.089	2	118.2537	0.416	4	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6a]-3:C[5,6]-4:C-4:	N[5]-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(CN[5]HH)(H)2	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(CCHH)	C(N[5]C[5,6]C[5]C)(CC[5,5,6]HH)(H)2	C(C[5,5,6]C[5,5,6]C[5,6a]C[5,6])(CN[5]HH)(H)2	C[5,5,6](C[5,5,6]C[6]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]C)(CCHH){1|C<4>,1|O<1>,3|C<3>,5|H<1>}	C(N[5]C[5,6]C[5]C)(CC[5,5,6]HH)(H)2	118.7920	0.000	2	118.7920	0.000	2	118.7920	0.000	2	118.2537	0.416	4	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:B[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]2B[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH)	C(CC[5,5,6]HH)(H)3	C(C[5,5,6]C[5,5,6]2B[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]C[5]C)(B[5]C[6a]C[5])(CCHH){4|C<3>,4|C<4>}	C(CC[5,5,6]HH)(H)3	115.0370	0.000	1	115.0370	0.000	1	115.0370	0.000	1	115.6765	0.818	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]2C[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH)	C(CC[5,5,6]HH)(H)3	C(C[5,5,6]C[5,5,6]2C[5])(CH3)(H)2	C[5,5,6](C[5,5,6]B[5,5]C[5,6]C)(C[5,5,6]C[5,5,6]B[5]C)(C[5]C[5]C)(CCHH){3|C<3>,3|C<4>}	C(CC[5,5,6]HH)(H)3	116.3160	0.000	1	116.3160	0.000	1	116.3160	0.000	1	115.6765	0.818	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:2:1:	4:4:4:4:	4:1:1:1:	C[5,5,6]-4:C-4:O-2:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO)	C(CC[5,5,6]HO)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(CH3)(OH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CCHO){5|H<1>}	C(CC[5,5,6]HO)(H)3	114.0785	0.428	2	114.0785	0.183	2	114.0785	0.183	2	114.0785	0.183	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:3:1:	4:3:2:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:O[5,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH){1|O<2>,2|C<4>,2|H<1>}	C(CC[5,5,6]CH)(H)3	111.7240	0.000	1	111.7240	0.000	1	111.7240	0.000	1	111.7240	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:3:1:	4:3:4:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:C[5,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH){1|C<3>,2|C<4>,5|H<1>}	C(CC[5,5,6]CH)(H)3	113.5090	0.000	1	113.5090	0.000	1	113.5090	0.000	1	113.5090	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	3:2:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,6,6a]-3:O[5,5]-2:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(CH3)2(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,6,6a]C[5,6]O[5,5])(CH3)2(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCCH){1|C<4>,2|C<3>,3|H<1>}	C(CC[5,5,6]CH)(H)3	112.2710	2.875	2	112.2710	8.266	2	112.2710	8.266	2	112.2710	8.266	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:3:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(CC[5,5,6]CH)(H)3	113.7380	0.000	1	113.7380	0.000	1	113.7380	0.000	1	113.7380	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:3:3:4:	4:3:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-3:C[5,6]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(CC[5,5,6]CH)(CCO)(H)2	110.4970	0.000	1	110.4970	0.000	1	110.4970	0.000	1	110.4970	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(CH3)2(H)	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5]C[5,6]O[5,6])(CH3)2(H)	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(O[5,6]C[5,6])(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5,5,6]CH)(H)3	111.2215	0.801	2	111.2215	0.642	2	111.2215	0.642	2	111.2215	0.642	2	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(CC[5,5,6]CH)(H)3	113.3525	0.364	2	113.4800	0.115	3	113.4800	0.115	3	112.9007	1.580	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,2|O<1>,3|C<4>}	C(CC[5,5,6]CH)(H)3	113.7350	0.000	1	113.4800	0.115	3	113.4800	0.115	3	112.9007	1.580	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(CC[5,5,6]CH)(H)3	112.9015	0.493	2	112.9015	0.243	2	112.4766	2.333	5	112.9007	1.580	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(CC[5,5,6]CH)(H)3	114.5720	0.000	1	114.5720	0.000	1	112.4766	2.333	5	112.9007	1.580	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(CC[5,5,6]CH)(H)3	111.0270	0.000	1	111.0270	0.000	1	112.4766	2.333	5	112.9007	1.580	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C(CC[5,5,6]CH)(H)3	110.9810	0.000	1	110.9810	0.000	1	112.4766	2.333	5	112.9007	1.580	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|H<1>,2|C<4>}	C(CC[5,5,6]CH)(H)3	112.9963	1.399	4	112.9963	1.958	4	112.9963	1.958	4	112.9007	1.580	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:3:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(CC[5,5,6]CH)(CCO)(H)2	113.8640	0.303	2	113.3727	0.770	3	113.3727	0.770	3	113.2392	0.424	5	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:3:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH)	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]2C[5])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCCH){1|C<3>,2|O<1>,3|C<4>}	C(CC[5,5,6]CH)(CCO)(H)2	112.3900	0.000	1	113.3727	0.770	3	113.3727	0.770	3	113.2392	0.424	5	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:3:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C(CC[5,5,6]CH)(CCO)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCHH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(CC[5,5,6]CH)(CCO)(H)2	113.0390	0.144	2	113.0390	0.021	2	113.0390	0.021	2	113.2392	0.424	5	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]2C[5])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|O<1>,1|O<2>,3|C<4>,4|H<1>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	112.6290	0.000	1	112.6290	0.000	1	115.5023	6.544	3	114.5010	3.196	7	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6]C[5]2)(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	117.5320	0.000	1	117.5320	0.000	1	115.5023	6.544	3	114.5010	3.196	7	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[5,5]C[5,5,6]HO)(C[5,6]C[5,6]C)(CCCH){1|C<4>,2|C<3>,2|O<2>,4|H<1>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	116.3460	0.000	1	116.3460	0.000	1	115.5023	6.544	3	114.5010	3.196	7	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:1:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C[5,5,6](C[5,5]C[5,5,6]HO)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]C)(CCCH){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	113.7500	0.524	4	113.7500	0.274	4	113.7500	0.274	4	114.5010	3.196	7	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:2:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C(CC[5,5,6]CO)(H)3	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|N<3>,3|H<1>}	C(CC[5,5,6]CO)(H)3	110.8030	0.300	2	111.0780	0.097	5	111.0780	0.097	5	111.0780	0.097	5	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:2:	4:4:2:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C(CC[5,5,6]CO)(H)3	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|O<2>,3|H<1>}	C(CC[5,5,6]CO)(H)3	111.2613	0.153	3	111.0780	0.097	5	111.0780	0.097	5	111.0780	0.097	5	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:2:	4:4:2:4:	4:4:1:1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C(CC[5,5,6]CO)(CCHH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|N<3>,3|H<1>}	C(CC[5,5,6]CO)(CCHH)(H)2	113.3260	0.778	2	113.1072	0.197	5	113.1072	0.197	5	113.1072	0.197	5	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:2:	4:4:2:4:	4:4:1:1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO)	C(CC[5,5,6]CO)(CCHH)(H)2	C(C[5,5,6]C[5,6]2O[5,5])(CCHH)(CH3)(OH)	C[5,5,6](C[5,6]C[5,6]CH)(C[5,6]C[5,6]HH)(O[5,5]C[5,5,6])(CCCO){1|C<4>,1|O<2>,3|H<1>}	C(CC[5,5,6]CO)(CCHH)(H)2	112.9613	0.111	3	113.1072	0.197	5	113.1072	0.197	5	113.1072	0.197	5	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:2:	4:4:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO)	C(CC[5,5,6]CO)(H)3	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[5,5,6]CO)(H)3	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	110.2430	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:2:	4:4:3:4:	4:4:1:1:	C[5,5,6]-4:C-4:C-4:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO)	C(CC[5,5,6]CO)(CC[5]HH)(H)2	C(C[5,5,6]C[5,5]C[5,6]2)(CCHH)(CH3)(OH)	C[5,5,6](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCCO){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[5,5,6]CO)(CC[5]HH)(H)2	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	110.8530	0.000	1	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:4:	3:2:2:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:C-4:	Si[5,5]-3:P[5,6]-2:P[5,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]Si[5,5]P[5,6]2)(CH3)3	C[5,5,6](Si[5,5]P[5,5,6]N)(P[5,6]C[5,6])2(CC3)	C(CC[5,5,6]CC)(H)3	C(C[5,5,6]Si[5,5]P[5,6]2)(CH3)3	C[5,5,6](Si[5,5]P[5,5,6]N)(P[5,6]C[5,6])2(CC3){2|C<4>}	C(CC[5,5,6]CC)(H)3	111.5237	2.330	3	111.5237	5.427	3	111.5237	5.427	3	111.5237	5.427	3	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,6,6a]-3:C[5,5]-3:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(CH3)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CC3)	C(CC[5,5,6]CC)(H)3	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(CH3)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]C)(CC3){1|C<4>,1|H<1>,3|C<3>}	C(CC[5,5,6]CC)(H)3	111.7083	4.368	3	111.7083	19.077	3	111.3687	13.378	6	111.3687	13.378	6	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,6,6a]-3:C[5,5]-3:C[5,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(CH3)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]H)(CC3)	C(CC[5,5,6]CC)(H)3	C(C[5,5,6]C[5,6,6a]C[5,5]C[5,6])(CH3)3	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,5]C[5,5,6]O)(C[5,6]C[5,6]H)(CC3){2|C<4>,3|C<3>}	C(CC[5,5,6]CC)(H)3	111.0290	3.745	3	111.0290	14.022	3	111.3687	13.378	6	111.3687	13.378	6	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:4:	4:2:2:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:O[5,6]-2:O[5,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]C[5,5,6]O[5,6]2)(CH3)3	C[5,5,6](C[5,5,6]C[5,6]2H)(O[5,6]C[5,6,6])2(CC3)	C(CC[5,5,6]CC)(H)3	C(C[5,5,6]C[5,5,6]O[5,6]2)(CH3)3	C[5,5,6](C[5,5,6]C[5,6]2H)(O[5,6]C[5,6,6])2(CC3){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[5,5,6]CC)(H)3	109.3715	0.479	6	109.3715	0.230	6	109.3715	0.230	6	109.9794	0.738	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5,6]	C	4:4:4:4:	4:2:2:4:	4:1:1:1:	C[5,5,6]-4:C-4:C-4:C-4:	Si[3x5]-4:P[5,6]-2:P[5,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5,6]Si[3x5]P[5,6]2)(CH3)3	C[5,5,6](Si[3x5]P[5,5,6]N[5]2)(P[5,6]C[5,6])2(CC3)	C(CC[5,5,6]CC)(H)3	C(C[5,5,6]Si[3x5]P[5,6]2)(CH3)3	C[5,5,6](Si[3x5]P[5,5,6]N[5]2)(P[5,6]C[5,6])2(CC3){2|C<3>,4|C<4>}	C(CC[5,5,6]CC)(H)3	110.5873	0.712	6	110.5873	0.506	6	110.5873	0.506	6	109.9794	0.738	12	113.0567	6.486	91	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:3:4:1:	3:3:3:4:	4:2:1:1:	C[5,5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-3:C[5]-3:C-4:	C-4:O-2:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[6a]C[5])(CC[6a]CH)	C(CC[5,5]C[6a]H)(OH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[6a]C[5])(CC[6a]CH){2|H<1>,6|C<3>}	C(CC[5,5]C[6a]H)(OH)(H)2	114.6460	0.000	1	114.6460	0.000	1	114.6460	0.000	1	114.6460	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:3:4:1:	3:4:3:4:	4:4:4:4:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[5,5]N[5,5]C[5]2)(N[5]C[5]2)(CC3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH)	C(CC[5,5]N[5]H)(CH3)3	C(C[5,5]N[5,5]C[5]2)(N[5]C[5]2)(CC3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH){1|C<4>,5|H<1>}	C(CC[5,5]N[5]H)(CH3)3	118.7280	0.000	1	118.7280	0.000	1	118.7280	0.000	1	118.7280	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:3:4:1:	4:2:2:4:	4:1:1:1:	C[5,5]-4:C-3:C-4:H-1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH){1|O<1>,2|C<4>,4|H<1>}	C(CC[5,5]CH)(H)3	112.2378	0.200	6	112.2378	0.040	6	112.2378	0.040	6	112.2378	0.040	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:3:4:2:	4:3:2:4:	4:1:1:1:	C[5,5]-4:C[5]-3:C-4:O-2:	C[5,5]-4:N[5]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	C[5,5](C[5,5]C[5]2C)(N[5]C[5]Co)(O[5]C[5])(CC[5]CO)	C(CC[5,5]C[5]O)(H)3	C(C[5,5]C[5,5]N[5]O[5])(C[5]C[5]N[5])(CH3)(OH)	C[5,5](C[5,5]C[5]2C)(N[5]C[5]Co)(O[5]C[5])(CC[5]CO){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(CC[5,5]C[5]O)(H)3	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:2:3:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	N[5,5]-3:O[5]-2:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5,5,6]O[5])(O[5]C[5,5,6])(N[5]C[5]Pt)(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5,5,6]O[5])(O[5]C[5,5,6])(N[5]C[5]Pt)(CCHH){1|C<3>,2|C<4>,2|H<1>}	C(CC[5,5]HH)(H)3	115.0420	0.038	2	114.2623	0.456	6	114.2623	0.456	6	114.2623	0.456	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:2:3:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	N[5,5]-3:O[5]-2:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5,5,6]O[5])(O[5]C[5,5,6])(N[5]C[5]Pt)(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5,5,6]O[5])(O[5]C[5,5,6])(N[5]C[5]Pt)(CCHH){1|N<3>,2|C<4>,2|H<1>}	C(CC[5,5]HH)(H)3	114.0130	0.052	2	114.2623	0.456	6	114.2623	0.456	6	114.2623	0.456	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:2:3:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	N[5,5]-3:O[5]-2:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5,5,6]O[5])(O[5]C[5,5,6])(N[5]C[5]Pt)(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5,5,6]O[5])(O[5]C[5,5,6])(N[5]C[5]Pt)(CCHH){2|H<1>,3|C<4>}	C(CC[5,5]HH)(H)3	113.7320	0.612	2	114.2623	0.456	6	114.2623	0.456	6	114.2623	0.456	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:3:2:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	N[5,5]-3:N[5]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]N[5,5]N[5]O[5])(CH3)(H)2	C[5,5](N[5,5]C[5]O[5])(N[5]C[5]Pt)(O[5]C[5])(CCHH){1|C<3>,2|C<4>,2|H<1>}	C(CC[5,5]HH)(H)3	113.1690	0.000	1	113.1690	0.000	1	113.1690	0.000	1	113.1690	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,5]-3:C[5]-3:C-4:	C-4:Br-1:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CBrHH)(H)2	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[6a]C[5])(CCHH)	C(CC[5,5]HH)(Br)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CBrHH)(H)2	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[6a]C[5])(CCHH){2|H<1>,6|C<3>}	C(CC[5,5]HH)(Br)(H)2	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	113.5380	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3,5,5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[3,5,5]C[5,6a]2)(CH3)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]C[3,5,5]C[5,6a]2)(CH3)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3,5,5]C[3,5]2C)(CCHH){2|C<4>,2|H<1>,4|C<3>}	C(CC[5,5]HH)(H)3	115.4510	0.000	1	115.4510	0.000	1	115.4510	0.000	1	115.4510	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH)	C(CC[5,5]HH)(CH3)(H)2	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH){1|Br<1>,1|H<1>,2|C<4>,6|C<3>}	C(CC[5,5]HH)(CH3)(H)2	117.6967	2.412	3	118.0788	1.897	13	118.0788	1.897	13	118.0788	1.897	13	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH)	C(CC[5,5]HH)(CH3)(H)2	C(C[5,5]C[5,6a]2C[3x5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CCHH){2|C<4>,2|H<1>,6|C<3>}	C(CC[5,5]HH)(CH3)(H)2	118.1934	1.083	10	118.0788	1.897	13	118.0788	1.897	13	118.0788	1.897	13	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:2:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5,5]N[5,5]C[5]O[5])(CC[5]HH)(H)2	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C(C[5]C[5]2Fe)(CC[5,5]HH)(H)2	C(C[5,5]N[5,5]C[5]O[5])(CC[5]HH)(H)2	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|C<3>,1|O<1>,5|H<1>}	C(C[5]C[5]2Fe)(CC[5,5]HH)(H)2	112.0090	0.000	1	112.0090	0.000	1	112.0090	0.000	1	112.0090	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(C[5]N[5]O)(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(C[5]N[5]O)(CCHH){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(CC[5,5]HH)(H)3	115.2202	0.721	4	115.2202	0.520	4	115.2202	0.520	4	115.5752	0.693	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5]-3:C[5,5]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]2)(CH3)(H)2	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]C[5,5]C[5]2)(CH3)(H)2	C[5,5](C[5]C[6a]C[5])(C[5,5]C[5]2C)(C[5]C[5]C)(CCHH){1|C<4>,5|C<3>}	C(CC[5,5]HH)(H)3	116.2850	0.626	2	116.2850	0.392	2	116.2850	0.392	2	115.5752	0.693	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:3:4:	4:4:4:1:	C[5,5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5,5]-4:C[5]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[5,5]C[5,5]N[5,5]C[5])(CCCH)(H)2	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]O)(CCHH)	C(CC[5,5]HH)(CH3)2(H)	C(C[5,5]C[5,5]N[5,5]C[5])(CCCH)(H)2	C[5,5](N[5,5]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]N[5]O)(CCHH){1|C<4>,1|S<2>,2|C<3>,2|O<1>}	C(CC[5,5]HH)(CH3)2(H)	117.1290	0.000	1	117.1290	0.000	1	117.1290	0.000	1	117.1290	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:4:4:	4:2:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5,5]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CCHH)	C(CC[5,5]HH)(OH)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(C[5,5]N[5]2H)(CCHH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C(CC[5,5]HH)(OH)(H)2	115.7350	0.000	1	115.7350	0.000	1	115.7350	0.000	1	115.7350	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(CC[6a]O)(H)2	C(C[5,5]C[5,6a]C[5,5]C[5])(CCHH)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH){1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C(CC[5,5]HH)(CC[6a]O)(H)2	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	114.0240	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH)	C(CC[5,5]HH)(CCHH)(H)2	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH){1|C<3>,1|C<4>,1|S<4>,3|H<1>}	C(CC[5,5]HH)(CCHH)(H)2	117.0775	0.001	2	117.0775	0.000	2	117.0775	0.000	2	115.7344	8.317	5	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]O[3x5]C[5]2)(CCHH)(H)2	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCHH)	C(CC[5,5]HH)(CH3)(H)2	C(C[5,5]O[3x5]C[5]2)(CCHH)(H)2	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCHH){4|C<4>,4|H<1>}	C(CC[5,5]HH)(CH3)(H)2	114.8390	3.691	3	114.8390	13.627	3	114.8390	13.627	3	115.7344	8.317	5	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:2:2:4:	4:1:1:1:	C[5,5]-4:C-4:F-1:F-1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C-4:F-1:F-1:F-1:	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CCFF)	C(CC[5,5]FF)(F)3	C(C[5,5]C[5,5]O[5]2)(CF3)(F)2	C[5,5](C[5,5]C[5]O[5]H)(O[5]C[5])2(CCFF){1|H<1>,2|O<2>,3|C<4>}	C(CC[5,5]FF)(F)3	118.1370	0.000	1	118.1370	0.000	1	118.1370	0.000	1	115.9770	9.331	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:2:2:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]O[5]2)(CH3)(H)2	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]C[5,5]O[5]2)(CH3)(H)2	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCHH){1|O<1>,2|C<4>,4|H<1>}	C(CC[5,5]HH)(H)3	113.8170	0.000	1	113.8170	0.000	1	113.8170	0.000	1	115.9770	9.331	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:2:3:4:	4:4:4:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5,6]-4:O[5]-2:N[5]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[5,5]C[5,5,6]N[5]O[5])(CCCH)(H)2	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(O[5]C[5,6])(N[5]C[5]H)(CCHH)	C(CC[5,5]HH)(CH3)2(H)	C(C[5,5]C[5,5,6]N[5]O[5])(CCCH)(H)2	C[5,5](C[5,5,6]C[5,6]O[5,6]H)(O[5]C[5,6])(N[5]C[5]H)(CCHH){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5,5]HH)(CH3)2(H)	118.5450	0.786	2	118.5450	0.618	2	118.5450	0.618	2	118.5450	0.618	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:3:2:4:	3:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6a]-3:O[5]-2:C-4:	N[5]-3:C-4:H-1:H-1:	C(C[5,5]C[5,5,6]C[5,6a]O[5])(CN[5]HH)(H)2	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)	C(N[5]C[5,6]C[5])(CC[5,5]HH)(H)2	C(C[5,5]C[5,5,6]C[5,6a]O[5])(CN[5]HH)(H)2	C[5,5](C[5,5,6]C[5,6]C[6]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	C(N[5]C[5,6]C[5])(CC[5,5]HH)(H)2	116.9720	0.000	1	116.9720	0.000	1	116.9720	0.000	1	116.9720	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:3:2:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[3x5]-4:C[5]-3:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[3x5]C[5]O[5])(CCHH)(H)2	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(CCHH)(H)2	C(C[5,5]C[3x5]C[5]O[5])(CCHH)(H)2	C[5,5](C[3x5]C[5,6a]C[5,5]C[5])(C[5]C[5]H)(O[5]C[5])(CCHH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	C(CC[5,5]HH)(CCHH)(H)2	113.7000	0.000	1	113.7000	0.000	1	113.7000	0.000	1	115.9040	9.715	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:3:2:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:N[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5]N[5])(CCHH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]N[5])(CCHH)	C(CC[5,5]HH)(CCCH)(H)2	C(C[5,5]C[5,5]C[5]N[5])(CCHH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]N[5])(CCHH){1|C<4>,3|H<1>}	C(CC[5,5]HH)(CCCH)(H)2	118.1080	0.000	1	118.1080	0.000	1	118.1080	0.000	1	115.9040	9.715	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]C)2(CCHH)	C(CC[5,5]HH)(CH3)(H)2	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]C)2(CCHH){4|C<4>}	C(CC[5,5]HH)(CH3)(H)2	113.9256	0.209	8	113.9256	0.044	8	113.9256	0.044	8	113.9256	0.044	8	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[4,5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[4,5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[4,5,5]C[4,5,5]C[4,5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]C[4,5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[4,5,5]C[4,5,5]C[4,5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|C<3>,2|H<1>,3|C<4>}	C(CC[5,5]HH)(H)3	113.8850	0.000	1	113.8850	0.000	1	113.8850	0.000	1	113.7083	0.780	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<2>,3|C<4>,4|H<1>}	C(CC[5,5]HH)(H)3	114.4900	0.000	1	114.4900	0.000	1	113.6200	1.514	2	113.7083	0.780	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)(H)2	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HO)(O[5]C[5])(CCHH){1|O<1>,4|H<1>}	C(CC[5,5]HH)(H)3	112.7500	0.000	1	112.7500	0.000	1	113.6200	1.514	2	113.7083	0.780	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CCHH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(CCHH)(H)2	C(C[5,5]C[5,5]C[5]O[5])(CCHH)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C(CC[5,5]HH)(CCHH)(H)2	113.8510	0.000	1	113.8510	0.000	1	113.8510	0.000	1	114.4215	0.651	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,5]-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]O[5])(CCHH)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(CC3)(H)2	C(C[5,5]C[5,5]C[5,6]O[5])(CCHH)(H)2	C[5,5](C[5,6]C[5,5,6]O[5,6]O)(C[5,5]C[5,6]C[5]H)(O[5]C[5])(CCHH){1|H<1>,1|O<1>,2|O<2>,4|C<4>}	C(CC[5,5]HH)(CC3)(H)2	114.9920	0.000	1	114.9920	0.000	1	114.9920	0.000	1	114.4215	0.651	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:2:4:	4:4:4:2:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:C-4:C-4:O-2:	C(C[5,5]C[5,5]C[5]O[5])(CCCO)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH)	C(CC[5,5]HH)(CCCH)(CCHH)(OH)	C(C[5,5]C[5,5]C[5]O[5])(CCCO)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CH)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,2|H<1>}	C(CC[5,5]HH)(CCCH)(CCHH)(OH)	124.1150	0.000	1	124.1150	0.000	1	124.1150	0.000	1	124.1150	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH)	C(CC[5,5]HH)(CCHH)(H)2	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH){8|H<1>}	C(CC[5,5]HH)(CCHH)(H)2	115.2790	0.000	1	115.2790	0.000	1	115.5880	0.191	2	115.3343	0.289	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH)	C(CC[5,5]HH)(CC[6a]HH)(H)2	C(C[5,5]C[5,5,6]2C)(CCHH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CC[6a]O)(CCHH){8|H<1>}	C(CC[5,5]HH)(CC[6a]HH)(H)2	115.8970	0.000	1	115.8970	0.000	1	115.5880	0.191	2	115.3343	0.289	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH)	C(CC[5,5]HH)(CC[6]CH)(H)2	C(C[5,5]C[5,5]C[5]2)(CCHH)(H)2	C[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5]CH)(C[5]O[5]O)(CCHH){2|C<4>,4|H<1>}	C(CC[5,5]HH)(CC[6]CH)(H)2	114.8270	0.000	1	114.8270	0.000	1	114.8270	0.000	1	115.3343	0.289	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:1:	3:4:2:1:	C[5,5]-4:C-4:H-1:H-1:	C[4,5,5]-4:C[5,5]-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[5,5]C[4,5,5]C[5,5]H)(CC[6a]HO)(H)2	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5,5]HH)(OH)(H)	C(C[5,5]C[4,5,5]C[5,5]H)(CC[6a]HO)(H)2	C[5,5](C[4,5,5]C[4,5]2O)(C[5,5]C[4,5,5]HH)(CCHH)(H){5|H<1>}	C(C[6a]C[6a]2)(CC[5,5]HH)(OH)(H)	113.5010	0.000	1	113.5010	0.000	1	113.5010	0.000	1	113.5010	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[5,5]C[5,5,6]2H)(CCHH)(H)2	C[5,5](C[5,5,6]O[5,6]2C)2(CCHH)(H)	C(CC[5,5]HH)(CN)(H)2	C(C[5,5]C[5,5,6]2H)(CCHH)(H)2	C[5,5](C[5,5,6]O[5,6]2C)2(CCHH)(H)	C(CC[5,5]HH)(CN)(H)2	112.2240	0.000	1	112.2240	0.000	1	112.2240	0.000	1	112.2240	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[3x5,6,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5,5]C[3x5,6,6]2H)(CCHH)(H)2	C[5,5](C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]O)(CCHH)(H)	C(CC[5,5]HH)(CCHH)(H)2	C(C[5,5]C[3x5,6,6]2H)(CCHH)(H)2	C[5,5](C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]H)(C[3x5,6,6]C[3x5,3x6]C[3x5,6,6]O)(CCHH)(H){1|C<3>,3|H<1>,4|C<4>}	C(CC[5,5]HH)(CCHH)(H)2	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	118.5130	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[5,5]-4:C-4:H-1:H-1:	C[3,5,5]-4:C[3x5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5,5]C[3,5,5]C[3x5]H)(CCHO)(H)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H)	C(CC[5,5]HH)(CCCH)(OC)(H)	C(C[5,5]C[3,5,5]C[3x5]H)(CCHO)(H)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H){1|C<4>,5|H<1>}	C(CC[5,5]HH)(CCCH)(OC)(H)	116.0880	0.000	1	116.0880	0.000	1	116.0880	0.000	1	116.0880	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5,5]-4:C-4:H-1:H-1:	C[3,5,5]-4:C[3x5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5,5]C[3,5,5]C[3x5]H)(CCCH)(H)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H)	C(CC[5,5]HH)(CSiHH)(CCHO)(H)	C(C[5,5]C[3,5,5]C[3x5]H)(CCCH)(H)2	C[5,5](C[3,5,5]C[3,5,5]2H)(C[3x5]C[5,5]2H)(CCHH)(H){1|C<4>,5|H<1>}	C(CC[5,5]HH)(CSiHH)(CCHO)(H)	119.6900	0.000	1	119.6900	0.000	1	119.6900	0.000	1	119.6900	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C-4:Br-1:H-1:H-1:	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH)	C(CC[5,5]HH)(Br)(H)2	C(C[5,5]C[5,5,6]2O)(CBrHH)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCHH)(OH){1|C<4>,1|O<2>,6|H<1>}	C(CC[5,5]HH)(Br)(H)2	111.1315	1.382	2	111.1315	1.911	2	111.1315	1.911	2	111.1315	1.911	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(OC[6])(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|O<1>,2|C<4>}	C(CC[5,5]HH)(OC[6])(H)2	117.1595	0.009	2	117.1595	0.000	2	116.9097	0.187	3	116.9097	0.187	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(OS)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CHHO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C(CC[5,5]HH)(OS)(H)2	116.4100	0.000	1	116.4100	0.000	1	116.9097	0.187	3	116.9097	0.187	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C-4:H-1:H-1:	N[5,5]-4:C[5]-4:C[5]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5,5]N[5,5]C[5]2)(CHHN)(H)2	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CCHH)	C(CC[5,5]HH)(NCC)(H)2	C(C[5,5]N[5,5]C[5]2)(CHHN)(H)2	C[5,5](N[5,5]C[5]2H)(C[5]C[5]HH)2(CCHH){8|H<1>}	C(CC[5,5]HH)(NCC)(H)2	115.5820	0.000	1	115.5820	0.000	1	115.5820	0.000	1	115.5820	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C[5,5]-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CCHH)	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)2(CCHH){8|H<1>}	C(C[5,5]C[5,5]C[5]2)(CC[5,5]HH)(H)2	113.9730	0.000	1	113.9730	0.000	1	113.9730	0.000	1	113.9730	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:C-4:	C[6]-4:C-4:O-2:H-1:	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C(C[6]C[6]2H)(CC[5,5]HH)(OH)(H)	C(C[5,5]C[5,5]C[5,6]C[5])(CC[6]HO)(H)2	C[5,5](C[5,6]C[5]C[6]2)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){10|H<1>,1|C<3>,1|C<4>,1|O<1>}	C(C[6]C[6]2H)(CC[5,5]HH)(OH)(H)	117.6560	0.000	1	117.6560	0.000	1	117.6560	0.000	1	117.6560	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:2:1:	4:2:2:4:	4:4:2:1:	C[5,5]-4:C-4:O-2:H-1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C-4:C-4:O-2:H-1:	C(C[5,5]C[5,5]O[5]2)(CCHO)(OH)(H)	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(CCHO)	C(CC[5,5]HO)(CCHO)(OC)(H)	C(C[5,5]C[5,5]O[5]2)(CCHO)(OH)(H)	C[5,5](C[5,5]C[5,6]O[5]H)(O[5]C[5,6])(O[5]C[5])(CCHO){1|O<2>,2|H<1>,3|C<4>}	C(CC[5,5]HO)(CCHO)(OC)(H)	113.4310	0.000	1	113.4310	0.000	1	113.4310	0.000	1	113.4310	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:2:1:	4:4:2:4:	4:4:1:1:	C[5,5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHO)	C(C[6]C[6,6]C[6]H)(CC[5,5]HO)(H)2	C(C[5,5]C[5,5]C[5]O[5])(CC[6]HH)(OC)(H)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]HH)(O[5]C[5])(CCHO){1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[6,6]C[6]H)(CC[5,5]HO)(H)2	114.5220	0.000	1	114.5220	0.000	1	114.5220	0.000	1	114.5220	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	3:3:2:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-3:N[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]N[5,5]C[5]N[5])(CH3)2(H)	C[5,5](N[5,5]C[5]N[5])(C[5]N[5]O)(N[5]C[5])(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]N[5,5]C[5]N[5])(CH3)2(H)	C[5,5](N[5,5]C[5]N[5])(C[5]N[5]O)(N[5]C[5])(CCCH){1|C<4>,1|O<1>,2|C<3>}	C(CC[5,5]CH)(H)3	112.2395	0.619	2	112.2395	0.383	2	112.2395	0.383	2	112.2395	0.383	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	3:3:3:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,6a]-3:N[5,5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]N[5,5]C[5])(CH3)2(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]C)(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]C[5,6a]N[5,5]C[5])(CH3)2(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]C)(CCCH){1|C<4>,2|C<3>,2|O<1>,4|H<1>}	C(CC[5,5]CH)(H)3	111.8783	0.322	4	111.8783	0.103	4	111.8783	0.103	4	111.8783	0.103	4	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5,5]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2)(C[5]C[5]CC)(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2)(C[5]C[5]CC)(CCCH){4|C<3>,4|H<1>}	C(CC[5,5]CH)(H)3	113.3215	3.074	2	113.3215	9.448	2	113.3215	9.448	2	113.0395	6.973	4	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	N[5,5]-3:B[5]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]N[5,5]B[5]C[5])(CH3)2(H)	C[5,5](N[5,5]C[5,6a]C[5])(B[5]C[5,6a]N)(C[5]C[5]CC)(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]N[5,5]B[5]C[5])(CH3)2(H)	C[5,5](N[5,5]C[5,6a]C[5])(B[5]C[5,6a]N)(C[5]C[5]CC)(CCCH){2|C<3>,2|C<4>,2|H<1>}	C(CC[5,5]CH)(H)3	112.7575	3.340	2	112.7575	11.153	2	112.7575	11.153	2	113.0395	6.973	4	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]O[3x5]C[5]2)(CH3)2(H)	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]O[3x5]C[5]2)(CH3)2(H)	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CCCH){4|C<4>,4|H<1>}	C(CC[5,5]CH)(H)3	111.8165	2.891	2	111.8165	8.360	2	111.8165	8.360	2	111.8165	8.360	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:2:2:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[3x5,6,6]-4:O[5]-2:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[3x5,6,6]O[5]2)(CCHH)(CH3)(H)	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]C[3x5,6,6]O[5]2)(CCHH)(CH3)(H)	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CCCH){1|H<1>,3|C<3>,3|C<4>,3|O<2>}	C(CC[5,5]CH)(H)3	110.7450	0.000	1	110.7450	0.000	1	110.7450	0.000	1	110.7450	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:2:2:4:	4:4:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[3x5,6,6]-4:O[5]-2:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[3x5,6,6]O[5]2)(CCHH)(CH3)(H)	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CCCH)	C(CC[5,5]CH)(CH3)(H)2	C(C[5,5]C[3x5,6,6]O[5]2)(CCHH)(CH3)(H)	C[5,5](C[3x5,6,6]C[3x5,6,6]C[5,3x6]C[5])(O[5]C[5,6,6])(O[5]C[5,5])(CCCH){1|H<1>,3|C<3>,3|C<4>,3|O<2>}	C(CC[5,5]CH)(CH3)(H)2	113.0100	0.000	1	113.0100	0.000	1	113.0100	0.000	1	113.0100	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H)	C(CC[5,5]CH)(H)3	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[5,5]CH)(H)3	110.2790	0.259	2	110.2790	0.067	2	110.2790	0.067	2	110.2790	0.067	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H)	C(CC[5,5]CH)(CCO)(H)2	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,6]H)(CCCH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[5,5]CH)(CCO)(H)2	110.2445	2.065	2	110.2445	4.266	2	110.2445	4.266	2	110.2445	4.266	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(CC[5,5]CH)(H)3	112.9585	0.006	2	113.0313	0.016	3	113.0313	0.016	3	113.0313	0.016	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C(CC[5,5]CH)(H)3	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|O<1>,3|C<3>,3|H<1>}	C(CC[5,5]CH)(H)3	113.1770	0.000	1	113.0313	0.016	3	113.0313	0.016	3	113.0313	0.016	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C(CC[5,5]CH)(CCH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|O<1>,3|C<3>,3|H<1>}	C(CC[5,5]CH)(CCH)(H)2	112.0770	0.000	1	112.0770	0.000	1	112.0770	0.000	1	112.0770	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:1:	4:4:4:4:	4:4:1:1:	C[5,5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH)	C(CC[5,5]CH)(CCHH)(H)2	C(C[5,5]C[5,5]C[5,6]C[5])(CCHH)(CH3)(H)	C[5,5](C[5,5]C[5,6]C[5]H)(C[5,6]O[5,6]C[6]H)(C[5]C[5]HH)(CCCH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	C(CC[5,5]CH)(CCHH)(H)2	113.1380	0.190	2	113.1380	0.036	2	113.1380	0.036	2	113.1380	0.036	2	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,5]-4:C-4:C-4:O-2:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H)	C(CC[5,5]CO)(H)3	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(CC[5,5]CO)(H)3	110.2270	0.000	1	110.2270	0.000	1	110.2270	0.000	1	110.2270	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5,5]-4:C-4:C-4:O-2:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H)	C(CC[5,5]CO)(CC[5]HH)(H)2	C(C[5,5]C[5,5,6]2H)(CCHH)(CH3)(OH)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5,5,6]C[5,5,6]C[5,6]H)(CCCO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C(CC[5,5]CO)(CC[5]HH)(H)2	109.6540	0.000	1	109.6540	0.000	1	109.6540	0.000	1	109.6540	0.000	1	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:3:	3:4:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){1|S<4>,2|C<3>,4|H<1>}	C(CC[5,5]CC)(H)3	110.0370	0.168	2	110.1575	0.280	6	110.1575	0.280	6	110.1575	0.280	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:3:	3:4:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){2|H<1>,5|C<3>}	C(CC[5,5]CC)(H)3	110.3885	0.967	2	110.1575	0.280	6	110.1575	0.280	6	110.1575	0.280	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:3:	3:4:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){3|H<1>,4|C<3>}	C(CC[5,5]CC)(H)3	110.0470	0.525	2	110.1575	0.280	6	110.1575	0.280	6	110.1575	0.280	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:4:	3:3:2:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-4:	P[3,5,5]-3:P[4,5]-3:P[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]P[3,5,5]P[4,5]P[5])(CH3)3	C[5,5](P[3,5,5]C[3,5]P[3,5])(P[4,5]P[4,5]C[4])(P[5]C[5])(CC3){1|C<3>,3|C<4>}	C(CC[5,5]CC)(H)3	110.3020	1.405	6	110.3020	1.973	6	110.3020	1.973	6	110.3020	1.973	6	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:4:	3:3:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C[3x5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]2C[3x5])(CH3)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,6a]2C[3x5])(CH3)3	C[5,5](C[5,6a]C[5,6a]C[6a])2(C[3x5]C[5,5]2C)(CC3){1|O<2>,3|H<1>,5|C<3>}	C(CC[5,5]CC)(H)3	111.0547	1.288	3	111.0547	1.660	3	111.0547	1.660	3	111.0547	1.660	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:4:	3:4:3:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]C)(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)3	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]C)(CC3){1|H<1>,1|O<2>,3|C<3>}	C(CC[5,5]CC)(H)3	110.0960	0.933	3	110.0960	0.871	3	110.0960	0.871	3	110.0960	0.871	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:4:	3:4:4:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-4:	O[3x5]-3:C[5]-4:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]O[3x5]C[5]2)(CH3)3	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]O[3x5]C[5]2)(CH3)3	C[5,5](O[3x5]C[5,5]2)(C[5]C[5]HH)2(CC3){4|C<4>,4|H<1>}	C(CC[5,5]CC)(H)3	111.4138	4.169	9	111.4138	17.378	9	111.4138	17.378	9	111.4138	17.378	9	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:4:	4:3:2:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]H)(O[5]S[5])(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]H)(O[5]S[5])(CC3){1|O<1>,1|S<1>,2|H<1>}	C(CC[5,5]CC)(H)3	111.0380	3.851	3	111.0380	14.831	3	111.0380	14.831	3	111.0380	14.831	3	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|H<1>,1|O<1>,1|S<1>}	C(CC[5,5]CC)(H)3	111.0003	2.194	3	111.1166	4.952	15	111.1166	4.952	15	111.1166	4.952	15	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,5]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,5]-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3)	C(CC[5,5]CC)(H)3	C(C[5,5]C[5,5]C[5]O[5])(CH3)3	C[5,5](C[5,5]C[5]O[5]C)(C[5]S[5]HH)(O[5]S[5])(CC3){1|S<1>,2|H<1>}	C(CC[5,5]CC)(H)3	111.1457	2.329	12	111.1166	4.952	15	111.1166	4.952	15	111.1166	4.952	15	113.5349	9.950	156	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:3:4:1:	3:3:3:4:	4:4:1:1:	C[5,6,6]-4:C[6a]-3:C-4:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	Si-4:C-4:H-1:H-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(CSiHH)(H)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]CH)	C(SiC[5,6,6]C[6a]2)(CC[5,6,6]C[6a]H)(H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(CSiHH)(H)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]CH){1|C<4>,7|C<3>}	C(SiC[5,6,6]C[6a]2)(CC[5,6,6]C[6a]H)(H)2	109.3560	0.000	1	109.3560	0.000	1	109.3560	0.000	1	109.3560	0.000	1	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5,6,6]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(CF3)(F)2	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(CCFF){3|C<4>,6|C<3>}	C(CC[5,6,6]FF)(F)3	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CCFF){1|C<4>,7|C<3>}	C(CC[5,6,6]FF)(F)3	116.6300	0.000	1	116.6300	0.000	1	116.9262	0.532	5	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2)(CCFF){2|C<4>,7|C<3>}	C(CC[5,6,6]FF)(F)3	117.9780	0.000	1	117.9780	0.000	1	116.9262	0.532	5	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CCFF){2|C<4>,6|C<3>}	C(CC[5,6,6]FF)(F)3	116.1260	0.000	1	116.1260	0.000	1	116.9262	0.532	5	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6]2)(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6]2)(CCFF){2|C<4>,7|C<3>}	C(CC[5,6,6]FF)(F)3	116.5660	0.000	1	116.5660	0.000	1	116.9262	0.532	5	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CCFF){2|C<4>,6|C<3>}	C(CC[5,6,6]FF)(F)3	117.3310	0.000	1	117.3310	0.000	1	116.9262	0.532	5	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[5a,6,6]C[5a,6,6a]C[5a,6,6])(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(CF3)(F)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[5a,6,6]C[5a,6,6a]C[5a,6,6])(CCFF){1|C<4>,7|C<3>}	C(CC[5,6,6]FF)(F)3	117.6420	0.000	1	117.6420	0.000	1	117.6420	0.000	1	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:F-1:F-1:	C[5a,6,6]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]C[5a,6,6]C[5,6,6])(CF3)(F)2	C[5,6,6](C[5a,6,6]C[5a,6,6a]C[5a,6,6])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(CCFF)	C(CC[5,6,6]FF)(F)3	C(C[5,6,6]C[5,6,6a]C[5a,6,6]C[5,6,6])(CF3)(F)2	C[5,6,6](C[5a,6,6]C[5a,6,6a]C[5a,6,6])(C[5,6,6a]C[5,6,6a]2)(C[5,6,6]C[5,6,6]2)(CCFF){3|C<4>,6|C<3>}	C(CC[5,6,6]FF)(F)3	116.8510	0.000	1	116.8510	0.000	1	116.8510	0.000	1	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6]-3:C-4:	C-4:Cl-1:H-1:H-1:	C(C[5,6,6]C[5,6,6a]2C[6,6])(CClHH)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a])2(C[6,6]C[6]2)(CCHH)	C(CC[5,6,6]HH)(Cl)(H)2	C(C[5,6,6]C[5,6,6a]2C[6,6])(CClHH)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a])2(C[6,6]C[6]2)(CCHH){2|H<1>,6|C<3>}	C(CC[5,6,6]HH)(Cl)(H)2	112.5070	0.000	1	112.5070	0.000	1	112.5070	0.000	1	116.4231	2.557	9	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	3:4:3:4:	4:3:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	N[5,6,6]-3:C[3x6]-4:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6,6]N[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](N[5,6,6]C[3x6]C[5])(C[3x6]C[6,6]2H)(C[5]C[5]O)(CCHH)	C(CC[5,6,6]HH)(CCH)(H)2	C(C[5,6,6]N[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](N[5,6,6]C[3x6]C[5])(C[3x6]C[6,6]2H)(C[5]C[5]O)(CCHH){1|C<3>,1|C<4>,6|H<1>}	C(CC[5,6,6]HH)(CCH)(H)2	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	114.7810	0.000	1	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:3:3:4:	4:3:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3x6]-4:N[5,6,6]-3:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6,6]N[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5,6,6]C[3x6]C[5])(C[5]C[5]O)(CCHH)	C(CC[5,6,6]HH)(CCH)(H)2	C(C[5,6,6]N[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[3x6]C[5,6,6]C[6,6]H)(N[5,6,6]C[3x6]C[5])(C[5]C[5]O)(CCHH){1|C<4>,2|C<3>,5|H<1>}	C(CC[5,6,6]HH)(CCH)(H)2	114.4460	0.000	1	114.4460	0.000	1	114.4460	0.000	1	114.4460	0.000	1	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:C-4:	C-4:N[5]-3:H-1:H-1:	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH)	C(CC[5,6,6]HH)(N[5]C[5]2)(H)2	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(CC[5,6,6]HH)(N[5]C[5]2)(H)2	118.3890	0.000	1	118.3890	0.000	1	118.3890	0.000	1	115.3515	18.453	2	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6,6a]-3:C[5,6]-4:C-4:	C-4:N[5]-3:H-1:H-1:	C(C[5,6,6]C[5,6,6]C[6,6a]C[5,6])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CCHH)	C(CC[5,6,6]HH)(N[5]C[5]2)(H)2	C(C[5,6,6]C[5,6,6]C[6,6a]C[5,6])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(CCHH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(CC[5,6,6]HH)(N[5]C[5]2)(H)2	112.3140	0.000	1	112.3140	0.000	1	112.3140	0.000	1	115.3515	18.453	2	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:2:4:	3:4:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[4,6,6]-4:O[5]-2:C-4:	N[5]-3:C-4:H-1:H-1:	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5,5])(CCHH)	C(N[5]N[5,5]C[5])(CC[5,6,6]HH)(H)2	C(C[5,6,6]C[4,6,6]C[5,6,6]O[5])(CN[5]HH)(H)2	C[5,6,6](C[5,6,6]C[6,6]O[5]H)(C[4,6,6]C[4,6]2H)(O[5]B[5,5])(CCHH){1|C<3>,1|N<4>,3|C<4>,4|H<1>}	C(N[5]N[5,5]C[5])(CC[5,6,6]HH)(H)2	116.8185	0.623	2	116.8185	0.388	2	116.8185	0.388	2	116.8185	0.388	2	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,4x6]-4:C[3x6]-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6,6]C[5,4x6]C[3x6]O[5])(CCHH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6a]C[5x6]C[6])(C[3x6]C[6,6]2O)(O[5]C[5,6a])(CCHH)	C(CC[5,6,6]HH)(CCHH)(H)2	C(C[5,6,6]C[5,4x6]C[3x6]O[5])(CCHH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6a]C[5x6]C[6])(C[3x6]C[6,6]2O)(O[5]C[5,6a])(CCHH){3|C<4>,4|C<3>,4|H<1>}	C(CC[5,6,6]HH)(CCHH)(H)2	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,3x6]-4:C[3x6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(CH3)(H)2	C[5,6,6](C[5,3x6]C[4x6]C[5]C[6])(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[5,3x6]C[3x6]C[5])(CH3)(H)2	C[5,6,6](C[5,3x6]C[4x6]C[5]C[6])(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH){1|C<3>,2|C<2>,3|C<4>,6|H<1>}	C(CC[5,6,6]HH)(H)3	115.6270	0.000	1	115.6270	0.000	1	115.6270	0.000	1	114.6298	0.552	4	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(CH3)(H)2	C[5,6,6](C[5,5,3x6]C[5,6,6]2C[5,6a])(C[6,6]C[3x6]HH)(C[5]N[5]O)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[5,5,3x6]C[6,6]C[5])(CH3)(H)2	C[5,6,6](C[5,5,3x6]C[5,6,6]2C[5,6a])(C[6,6]C[3x6]HH)(C[5]N[5]O)(CCHH){1|N<2>,2|C<3>,2|H<1>,3|C<4>}	C(CC[5,6,6]HH)(H)3	114.1030	0.000	1	114.1030	0.000	1	114.1030	0.000	1	114.6298	0.552	4	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[3x6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CH3)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2C)(C[5]C[5]H)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CH3)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2C)(C[5]C[5]H)(CCHH){1|C<3>,2|C<2>,3|C<4>,3|H<1>}	C(CC[5,6,6]HH)(H)3	114.3945	0.523	2	114.3945	0.273	2	114.3945	0.273	2	114.6298	0.552	4	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[3x6]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH)	C(CC[5,6,6]HH)(CH3)(H)2	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2H)(C[5]C[5]H)(CCHH){1|C<3>,2|C<2>,2|C<4>,4|H<1>}	C(CC[5,6,6]HH)(CH3)(H)2	116.7210	0.000	1	116.7210	0.000	1	116.7210	0.000	1	116.7210	0.000	1	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:3:4:	4:4:2:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C-4:C-4:O-2:H-1:	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHO)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHH)	C(CC[5,6,6]HH)(CHHN)(OH)(H)	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHO)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHH){1|O<1>,2|C<4>,4|H<1>}	C(CC[5,6,6]HH)(CHHN)(OH)(H)	123.9680	0.000	1	123.9680	0.000	1	123.9680	0.000	1	123.9680	0.000	1	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:3:4:	4:4:3:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3,5,6]-4:C[5,6]-4:N[6,6]-3:C-4:	C-4:C-4:C-3:H-1:	C(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	C[5,6,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5]C[6]H)(N[6,6]C[6]2)(CCHH)	C(CC[5,6,6]HH)(CH3)(COO)(H)	C(C[5,6,6]C[3,5,6]C[5,6]N[6,6])(CCCH)(H)2	C[5,6,6](C[3,5,6]C[3,5]C[3]C[6])(C[5,6]C[5]C[6]H)(N[6,6]C[6]2)(CCHH){11|H<1>,1|C<3>,1|C<4>,1|O<2>}	C(CC[5,6,6]HH)(CH3)(COO)(H)	120.0040	0.000	1	120.0040	0.000	1	120.0040	0.000	1	120.0040	0.000	1	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6]C[6]HH)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]CH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C(CC[5,6,6]HH)(H)3	114.3600	0.260	2	114.3600	0.068	2	114.3963	0.640	9	114.7905	1.344	11	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){1|H<1>,3|C<3>,4|C<4>}	C(CC[5,6,6]HH)(H)3	114.0700	0.000	1	114.1367	0.395	3	114.3963	0.640	9	114.7905	1.344	11	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C(CC[5,6,6]HH)(H)3	114.1700	0.885	2	114.1367	0.395	3	114.3963	0.640	9	114.7905	1.344	11	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[5,6,6]HH)(H)3	114.6815	1.793	2	114.6093	1.292	4	114.3963	0.640	9	114.7905	1.344	11	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CH3)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HO)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C(CC[5,6,6]HH)(H)3	114.5370	0.802	2	114.6093	1.292	4	114.3963	0.640	9	114.7905	1.344	11	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CH3)(H)2	C[5,6,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6]C[5,6]HH)(C[6,6]C[6,6]HO)(CCHH)	C(CC[5,6,6]HH)(H)3	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CH3)(H)2	C[5,6,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5,6]C[5,6]HH)(C[6,6]C[6,6]HO)(CCHH){1|O<2>,2|C<3>,4|C<4>}	C(CC[5,6,6]HH)(H)3	116.5640	0.796	2	116.5640	0.634	2	116.5640	0.634	2	114.7905	1.344	11	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[3x5,6,6]-4:C[5,6]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CCHH)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH)	C(CC[5,6,6]HH)(CH3)(H)2	C(C[5,6,6]C[3x5,6,6]C[5,6]C[6])(CCHH)(H)2	C[5,6,6](C[3x5,6,6]C[3x5,6]N[5,6]O[5,5])(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(CCHH){2|H<1>,3|C<3>,3|C<4>}	C(CC[5,6,6]HH)(CH3)(H)2	113.4620	0.000	1	113.4620	0.000	1	113.4620	0.000	1	115.4443	3.345	3	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CCHH)(H)2	C[5,6,6](C[5,5,6]O[5,6]C[5]2)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]H)(CCHH)	C(CC[5,6,6]HH)(CHHN)(H)2	C(C[5,6,6]C[5,5,6]C[5,6]C[6,6])(CCHH)(H)2	C[5,6,6](C[5,5,6]O[5,6]C[5]2)(C[5,6]C[5]C[6]H)(C[6,6]C[6]O[6]H)(CCHH){1|O<1>,3|C<4>,8|H<1>}	C(CC[5,6,6]HH)(CHHN)(H)2	117.0660	0.000	1	117.0660	0.000	1	117.0660	0.000	1	115.4443	3.345	3	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH)	C(CC[5,6,6]HH)(CH3)(H)2	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCHH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]C)(C[3x6]C[6,6]2C)(C[5]C[5]HH)(CCHH){1|C<3>,2|C<2>,2|C<4>,3|H<1>}	C(CC[5,6,6]HH)(CH3)(H)2	115.8050	0.000	1	115.8050	0.000	1	115.8050	0.000	1	115.4443	3.345	3	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C-4:C[5]-4:O-2:H-1:	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	120.3930	0.000	1	120.3930	0.000	1	118.2700	9.014	2	118.2700	9.014	2	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-4:C[6,6]-4:C-4:	C-4:C[5]-4:O-2:H-1:	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH)	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C[5,6,6](C[5,6]C[5,5,6]HH)(C[5,6]C[5,5,6]HO)(C[6,6]C[5,6,6]CH)(CCHH){1|O<2>,2|C<4>,2|H<1>}	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	116.1470	0.000	1	116.1470	0.000	1	118.2700	9.014	2	118.2700	9.014	2	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:2:1:	4:4:3:4:	4:4:1:1:	C[5,6,6]-4:C-4:O-2:H-1:	C[5,3x6]-4:C[6,6]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHH)(OH)(H)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO)	C(CC[5,6,6]HO)(CHHN)(H)2	C(C[5,6,6]C[5,3x6]C[6,6]C[5])(CCHH)(OH)(H)	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]C)(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO){1|O<1>,2|C<4>,4|H<1>}	C(CC[5,6,6]HO)(CHHN)(H)2	118.8220	0.536	2	118.8220	0.287	2	118.8220	0.287	2	118.6920	0.194	3	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:2:1:	4:4:3:4:	4:4:1:1:	C[5,6,6]-4:C-4:O-2:H-1:	C[5,4x6]-4:C[6,6]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6,6]C[5,4x6]C[6,6]C[5])(CCHH)(OH)(H)	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]C[6])(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO)	C(CC[5,6,6]HO)(CN[6]HH)(H)2	C(C[5,6,6]C[5,4x6]C[6,6]C[5])(CCHH)(OH)(H)	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]C[6])(C[6,6]C[3x6]HH)(C[5]C[5]O)(CCHO){1|N<3>,1|O<2>,3|C<4>,6|H<1>}	C(CC[5,6,6]HO)(CN[6]HH)(H)2	118.4320	0.000	1	118.4320	0.000	1	118.4320	0.000	1	118.6920	0.194	3	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:4:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:C-4:F-1:	C[5,6,6]-3:C[5,6,6a]-3:C[5,6,6a]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]2)2(CCCF)	C(CC[5,6,6]CF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C[5,6,6](C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]2)2(CCCF){1|C<4>,7|C<3>}	C(CC[5,6,6]CF)(F)3	113.0823	0.592	6	113.0823	0.350	6	113.0823	0.350	6	113.1200	0.339	12	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:4:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:C-4:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CCCF)	C(CC[5,6,6]CF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CCCF){1|C<4>,7|C<3>}	C(CC[5,6,6]CF)(F)3	113.1310	0.807	4	113.1310	0.652	4	113.1577	0.393	6	113.1200	0.339	12	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:4:1:	3:3:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:C-4:F-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CCCF)	C(CC[5,6,6]CF)(F)3	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CF3)2(F)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CCCF){1|C<4>,7|C<3>}	C(CC[5,6,6]CF)(F)3	113.2110	0.028	2	113.2110	0.001	2	113.1577	0.393	6	113.1200	0.339	12	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:4:1:	4:4:3:4:	4:1:1:1:	C[5,6,6]-4:C-4:C-4:H-1:	C[5,6]-4:Si[5,6]-4:C[6,6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]Si[5,6]C[5,6]C[6,6])(CH3)2(H)	C[5,6,6](C[5,6]Si[5]C[6]H)(Si[5,6]N[6]O[5]N)(C[6,6]N[5,6]C[6])(CCCH)	C(CC[5,6,6]CH)(H)3	C(C[5,6,6]Si[5,6]C[5,6]C[6,6])(CH3)2(H)	C[5,6,6](C[5,6]Si[5]C[6]H)(Si[5,6]N[6]O[5]N)(C[6,6]N[5,6]C[6])(CCCH){1|H<1>,3|C<3>,3|C<4>}	C(CC[5,6,6]CH)(H)3	114.2600	0.232	2	114.2600	0.054	2	114.2600	0.054	2	114.2600	0.054	2	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6,6]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5,6,6]-4:C-4:C-4:C-4:	C[5,6]-4:C[6,6]-4:O[5,6]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(CH3)3	C[5,6,6](C[5,6]C[5,5,6]HH)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CC3)	C(CC[5,6,6]CC)(H)3	C(C[5,6,6]C[5,6]C[6,6]O[5,6])(CH3)3	C[5,6,6](C[5,6]C[5,5,6]HH)(C[6,6]C[5,6,6]CH)(O[5,6]C[5,5,6])(CC3){1|H<1>,2|C<4>,2|O<2>}	C(CC[5,6,6]CC)(H)3	110.2810	0.916	6	110.2810	0.840	6	110.2810	0.840	6	110.2810	0.840	6	114.8675	7.903	63	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:3:4:1:	3:3:4:2:	4:2:1:1:	C[5,6]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5,6]-3:C-4:O[6]-2:	C-4:O-2:H-1:H-1:	C(C[5,6]C[5,6a]N[5,6]O[6])(C[6a]C[6a]2)(CHHO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(CC[6a]CH)(O[6]C[6])	C(CC[5,6]C[6a]H)(OH)(H)2	C(C[5,6]C[5,6a]N[5,6]O[6])(C[6a]C[6a]2)(CHHO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(CC[6a]CH)(O[6]C[6]){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C(CC[5,6]C[6a]H)(OH)(H)2	113.0250	0.000	1	113.0250	0.000	1	113.0250	0.000	1	113.0250	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:3:4:1:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C-3:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C(CC[5,6]CH)(H)3	115.8770	0.000	1	115.8770	0.000	1	115.8770	0.000	1	115.8770	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:3:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[6a]-3:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H)	C(CC[5,6]C[6a]O)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H){1|C<4>,1|O<1>,3|H<1>}	C(CC[5,6]C[6a]O)(H)3	111.8535	0.134	2	111.8535	0.018	2	111.8535	0.018	2	111.8535	0.018	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	2:4:2:4:	3:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	O[5,6]-2:C[5]-4:O[6]-2:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[5,6]O[5,6]C[5]O[6])(CC[6a]HH)(H)2	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CCHH)	C(C[6a]C[6a]2)(CC[5,6]HH)(H)2	C(C[5,6]O[5,6]C[5]O[6])(CC[6a]HH)(H)2	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(O[6]C[6])(CCHH){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5,6]HH)(H)2	115.5100	0.000	1	115.5100	0.000	1	115.5100	0.000	1	115.5100	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	2:4:2:4:	4:2:1:1:	C[5,6]-4:C-4:H-1:H-1:	O[5,6]-2:C[6]-4:O[5]-2:C-4:	C-4:O-2:H-1:H-1:	C(C[5,6]O[5,6]C[6]O[5])(CHHO)(H)2	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(O[5]C[5])(CCHH)	C(CC[5,6]HH)(OH)(H)2	C(C[5,6]O[5,6]C[6]O[5])(CHHO)(H)2	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(O[5]C[5])(CCHH){1|C<4>,2|C<3>,3|H<1>}	C(CC[5,6]HH)(OH)(H)2	115.5340	0.000	1	115.5340	0.000	1	115.5340	0.000	1	115.5340	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	2:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	O[5,6]-2:C[5]-4:N[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]O[5,6]C[5]N[6])(CCHH)(H)2	C[5,6](O[5,6]C[5,6])(C[5]C[5]HO)(N[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]O[5,6]C[5]N[6])(CCHH)(H)2	C[5,6](O[5,6]C[5,6])(C[5]C[5]HO)(N[6]C[6]O)(CCHH){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	116.3810	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:2:4:	4:4:4:1:	C[5,6]-4:C-4:H-1:H-1:	N[5,6]-3:C[5]-3:O[6]-2:C-4:	C-4:C-4:C-4:H-1:	C(C[5,6]N[5,6]C[5]O[6])(CCCH)(H)2	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]O)(O[6]C[6])(CCHH)	C(CC[5,6]HH)(CH3)2(H)	C(C[5,6]N[5,6]C[5]O[6])(CCCH)(H)2	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]O)(O[6]C[6])(CCHH){1|O<1>,4|C<3>}	C(CC[5,6]HH)(CH3)2(H)	116.9400	0.000	1	116.9400	0.000	1	116.9400	0.000	1	116.9400	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCHH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5])(C[6]C[6,6a]O)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CCHH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5])(C[6]C[6,6a]O)(CCHH){1|H<1>,5|C<3>}	C(CC[5,6]HH)(CCHH)(H)2	117.1700	0.000	1	117.1700	0.000	1	117.1700	0.000	1	114.4514	2.335	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5a,6]N[5,6]C[5])(CCHH)(H)2	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5]C[6])(C[5]S[5]O)(CCHH)	C(CC[5,6]HH)(CH3)(H)2	C(C[5,6]C[5a,6]N[5,6]C[5])(CCHH)(H)2	C[5,6](C[5a,6]N[5a,6]C[5a])(N[5,6]C[5]C[6])(C[5]S[5]O)(CCHH){1|C<4>,1|S<1>,2|C<3>,3|H<1>}	C(CC[5,6]HH)(CH3)(H)2	113.7717	0.185	4	113.7717	0.034	4	113.7717	0.034	4	114.4514	2.335	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(CF3)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH)	C(CC[5,6]HH)(F)3	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(CF3)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C(CC[5,6]HH)(F)3	118.1540	0.000	1	118.1540	0.000	1	118.1540	0.000	1	116.5410	5.204	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[5,6]-3:C[5,6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[6,6a]C[5,6]2)(CH3)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[6,6a]C[5,6]2)(CH3)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(CCHH){1|O<1>,1|O<2>,2|C<3>,2|C<4>,5|H<1>}	C(CC[5,6]HH)(H)3	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	116.5410	5.204	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(NCH)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCHH){1|P<4>,3|C<3>,4|H<1>}	C(CC[5,6]HH)(NCH)(H)2	115.2260	0.030	2	115.2260	0.001	2	115.2260	0.001	2	117.9265	3.188	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:N[6]-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CN[6]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5])(C[6]C[6,6]CH)(CCHH)	C(CC[5,6]HH)(N[6]C[6]2)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CN[6]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5])(C[6]C[6,6]CH)(CCHH){1|Cl<1>,1|H<1>,3|C<3>,3|C<4>}	C(CC[5,6]HH)(N[6]C[6]2)(H)2	117.4950	0.000	1	118.8267	0.574	6	118.8267	0.574	6	117.9265	3.188	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:N[6]-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CN[6]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5])(C[6]C[6,6]CH)(CCHH)	C(CC[5,6]HH)(N[6]C[6]2)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CN[6]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]N[5])(C[6]C[6,6]CH)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[5,6]HH)(N[6]C[6]2)(H)2	119.0930	0.431	5	118.8267	0.574	6	118.8267	0.574	6	117.9265	3.188	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5a,6]N[5,6]C[5])(CCHH)(H)2	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5a,6]N[5,6]C[5])(CCHH)(H)2	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(CCHH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	116.1380	0.000	1	116.1380	0.000	1	116.1380	0.000	1	116.1380	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-3:C[6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O)(CCHH){1|C<4>,5|H<1>}	C(CC[5,6]HH)(H)3	113.6980	0.000	1	113.6980	0.000	1	113.6980	0.000	1	114.2755	0.667	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CH3)(H)2	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]N[5,6]C[5]C[6])(CH3)(H)2	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]CH)(C[6]N[6]C)(CCHH){1|C<3>,4|H<1>}	C(CC[5,6]HH)(H)3	114.8530	0.000	1	114.8530	0.000	1	114.8530	0.000	1	114.2755	0.667	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[5,6]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]2)(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6])(CCHH)	C(CC[5,6]HH)(NCC)(H)2	C(C[5,6]C[5,6a]C[5,6]2)(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6])(CCHH){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	C(CC[5,6]HH)(NCC)(H)2	114.4640	0.000	1	114.4640	0.000	1	114.4640	0.000	1	115.5930	1.911	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]H)(CCHH)	C(CC[5,6]HH)(NCC)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]H)(CCHH){2|C<3>,2|C<4>,3|H<1>}	C(CC[5,6]HH)(NCC)(H)2	117.1350	0.000	1	117.1350	0.000	1	117.1350	0.000	1	115.5930	1.911	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5,6]C[6,6a]C[5,6]C[5])(CHHN)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(C[5]C[5]O)(CCHH)	C(CC[5,6]HH)(NHS)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(CHHN)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(C[5]C[5]O)(CCHH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(CC[5,6]HH)(NHS)(H)2	115.1800	0.000	1	115.1800	0.000	1	115.1800	0.000	1	115.5930	1.911	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]C)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]C)(CCHH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	117.4850	0.000	1	117.4850	0.000	1	117.4850	0.000	1	117.4960	0.000	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[6,6a]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(CCHH)	C(CC[5,6]HH)(CHHO)(H)2	C(C[5,6]C[6,6a]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[6a]C[5])(CCHH){3|C<4>,4|C<3>,4|H<1>}	C(CC[5,6]HH)(CHHO)(H)2	117.5070	0.000	1	117.5070	0.000	1	117.5070	0.000	1	117.4960	0.000	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:3:4:	4:4:4:1:	C[5,6]-4:C-4:H-1:H-1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CH3)2(H)	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|O<1>,3|H<1>,4|C<4>}	C(CC[5,6]HH)(CH3)2(H)	117.7360	0.000	1	117.7360	0.000	1	117.7360	0.000	1	117.7360	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C(CC[5,6]HH)(H)3	113.9740	0.000	1	113.9740	0.000	1	113.9740	0.000	1	113.9740	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:4:4:	4:2:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C-4:N-2:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH)	C(CC[5,6]HH)(NN)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH){1|Br<1>,1|H<1>,1|S<4>,4|C<3>}	C(CC[5,6]HH)(NN)(H)2	116.0830	0.000	1	116.0830	0.000	1	116.0830	0.000	1	116.0830	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[5,6]-4:C-4:	C-4:N[5]-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]2)(CN[5]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6]H)(CCHH)	C(CC[5,6]HH)(N[5]C[5]2)(H)2	C(C[5,6]C[5,6a]C[5,6]2)(CN[5]HH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]C[5]2)(C[5,6]N[5]N[6]H)(CCHH){1|N<3>,1|O<1>,2|C<4>,4|C<3>,4|H<1>}	C(CC[5,6]HH)(N[5]C[5]2)(H)2	118.7410	0.000	1	118.7410	0.000	1	118.7410	0.000	1	115.5647	7.600	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH)	C(CC[5,6]HH)(NCC)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH){1|H<1>,2|C<4>,4|C<3>}	C(CC[5,6]HH)(NCC)(H)2	113.7930	0.000	1	113.7930	0.000	1	113.9765	0.067	2	115.5647	7.600	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]HH)(CCHH)	C(CC[5,6]HH)(NCS)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]HH)(CCHH){1|S<4>,2|C<4>,4|C<3>}	C(CC[5,6]HH)(NCS)(H)2	114.1600	0.000	1	114.1600	0.000	1	113.9765	0.067	2	115.5647	7.600	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	N[5,6]-3:C[5]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(CC[5,6]HH)(CH3)(H)2	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(CC[5,6]HH)(CH3)(H)2	115.1630	0.288	2	115.1630	0.083	2	115.1630	0.083	2	115.1630	0.083	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:2:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[3,5]-4:O[5,6]-2:N[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[3,5]O[5,6]N[6])(CCHH)(H)2	C[5,6](C[3,5]C[3,5]O[3]H)(O[5,6]C[5,6])(N[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[3,5]O[5,6]N[6])(CCHH)(H)2	C[5,6](C[3,5]C[3,5]O[3]H)(O[5,6]C[5,6])(N[6]C[6]O)(CCHH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5,6]HH)(CCHH)(H)2	116.1730	0.000	1	116.1730	0.000	1	116.1730	0.000	1	116.1730	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]O[5,6]C)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(CCHH)(CH3)	C(CC[5,6]HH)(CHHO)(H)2	C(C[5,6]C[5,5,6]O[5,6]C)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(O[5,6]C[5,5,6])(CCHH)(CH3){1|O<2>,2|C<4>,3|H<1>}	C(CC[5,6]HH)(CHHO)(H)2	113.8380	0.000	1	113.8380	0.000	1	113.8380	0.000	1	113.8380	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:2:4:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:O[5,6]-2:C-4:C-4:	C[4,5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,5,6]O[5,6]C)(CC[4,5]HO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CCHH)(CH3)	C(C[4,5]C[4,5]C[4]O[5])(CC[5,6]HH)(OC)(H)	C(C[5,6]C[5,5,6]O[5,6]C)(CC[4,5]HO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(O[5,6]C[5,5,6])(CCHH)(CH3){1|C<4>,2|O<2>,3|H<1>}	C(C[4,5]C[4,5]C[4]O[5])(CC[5,6]HH)(OC)(H)	118.9785	0.095	2	118.9785	0.009	2	118.9785	0.009	2	118.9785	0.009	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-3:S[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6]C[5])(S[5]C[5])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5,6]HH)(H)3	115.0795	0.218	2	115.0795	0.048	2	115.0795	0.048	2	115.0795	0.048	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-3:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]N[5])(CH3)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]C[6]N[5])(CH3)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[5]C[5]S)(CCHH){2|C<3>,6|H<1>}	C(CC[5,6]HH)(H)3	115.1900	0.000	1	115.1900	0.000	1	115.1900	0.000	1	115.1900	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]2C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6])(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CN[6]HH)(H)2	C(C[5,6]C[5,6]2C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]2)(C[5,6]C[5]C[6])(C[6]C[6]O)(CCHH){1|N<3>,1|O<1>,1|O<2>,2|C<4>,8|H<1>}	C(CC[5,6]HH)(CN[6]HH)(H)2	117.0760	0.000	1	117.0760	0.000	1	117.0760	0.000	1	115.6160	1.638	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CHHN)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]C)(C[6]C[6]O)(CCHH){1|C<3>,2|O<2>,5|H<1>}	C(CC[5,6]HH)(CHHN)(H)2	114.8860	0.279	2	114.8860	0.078	2	114.8860	0.078	2	115.6160	1.638	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:3:4:1:	4:3:3:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:H-1:	C-4:C-3:N-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHN)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CCHH)(H)	C(CC[5,6]HH)(CNO)(NCH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCHN)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(CCHH)(H){1|C<3>,2|H<1>}	C(CC[5,6]HH)(CNO)(NCH)(H)	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-3:S[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]2S[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]S[5]C)(C[5,6]C[5,6a]C[6])(S[5]C[5,6a]OO)(CCHH){1|C<2>,2|O<1>,5|C<3>}	C(CC[5,6]HH)(H)3	115.6340	0.419	2	115.6340	0.175	2	115.6340	0.175	2	115.6340	0.175	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[6]-3:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]O)(C[5]C[5]HH)(CCHH)	C(CC[5,6]HH)(CHHO)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]O)(C[5]C[5]HH)(CCHH){4|C<4>,4|H<1>}	C(CC[5,6]HH)(CHHO)(H)2	113.6300	0.000	2	113.6300	0.000	2	113.6300	0.000	2	113.6300	0.000	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6a]C[6]H)(O[5]C[5])(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6a]C[6]H)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	C(CC[5,6]HH)(H)3	113.6180	0.000	1	113.6180	0.000	1	113.6180	0.000	1	113.6180	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:2:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH){1|Br<1>,1|O<1>,2|C<4>,4|H<1>}	C(CC[5,6]HH)(CCH)(H)2	113.5970	0.000	1	113.9940	0.315	2	113.9940	0.315	2	113.9940	0.315	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:2:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[6]C[6]HO)(O[5]C[5])(CCHH){1|O<1>,2|C<4>,5|H<1>}	C(CC[5,6]HH)(CCH)(H)2	114.3910	0.000	1	113.9940	0.315	2	113.9940	0.315	2	113.9940	0.315	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[6]C[6]HO)(O[5]C[5,6])(CCHH)	C(CC[5,6]HH)(CH3)(H)2	C(C[5,6]C[5,6,6]C[6]O[5])(CCHH)(H)2	C[5,6](C[5,6,6]C[5,6,6]C[6]O)(C[6]C[6]HO)(O[5]C[5,6])(CCHH){2|O<2>,3|C<4>,4|H<1>}	C(CC[5,6]HH)(CH3)(H)2	115.3500	0.000	1	115.3500	0.000	1	115.3500	0.000	1	115.3500	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:N[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,5,6]C[5]N[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CCHH){1|C<3>,4|C<4>,6|H<1>}	C(CC[5,6]HH)(H)3	113.5430	1.184	2	113.5430	1.401	2	113.5430	1.401	2	113.9050	1.094	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[6]-4:C[5,6]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]O)(C[5]N[5]O)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[6]C[6,6a]C[6a]H)(C[5,6]C[5]O[6]O)(C[5]N[5]O)(CCHH){1|O<1>,5|C<3>}	C(CC[5,6]HH)(H)3	114.6290	0.000	1	114.6290	0.000	1	114.6290	0.000	1	113.9050	1.094	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[3x5,6]-4:C[5]-4:C[6]-3:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C(C[6]C[5,6]C[6]H)(CC[5,6]HH)(H)2	C(C[5,6]C[3x5,6]C[5]C[6])(CC[6]HH)(H)2	C[5,6](C[3x5,6]C[3x5,6]C[5,5]C[5])(C[5]C[5]HH)(C[6]C[6]O)(CCHH){2|C<3>,2|O<2>,3|H<1>,4|C<4>}	C(C[6]C[5,6]C[6]H)(CC[5,6]HH)(H)2	114.3830	0.000	1	114.3830	0.000	1	114.3830	0.000	1	116.0705	2.437	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[3x5,6]-4:C[6]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[3x5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[6]C[6]CH)(C[5]C[5]O)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[3x5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[3x5,6]C[5,5]2C[5,6])(C[6]C[6]CH)(C[5]C[5]O)(CCHH){1|Si<4>,1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	115.9350	0.000	1	115.9350	0.000	1	115.9350	0.000	1	116.0705	2.437	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CHHO)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|C<3>,2|C<4>,5|H<1>}	C(CC[5,6]HH)(CHHO)(H)2	114.7820	0.000	2	114.7820	0.000	2	114.7820	0.000	2	116.0705	2.437	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CHHN)(H)2	C(C[5,6]C[5,5]C[5,6]C[6])(CCHH)(H)2	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]H)(C[6]C[6]O)(CCHH){1|O<1>,3|C<4>,8|H<1>}	C(CC[5,6]HH)(CHHN)(H)2	118.4130	0.898	2	118.4130	0.806	2	118.4130	0.806	2	116.0705	2.437	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[6]-4:N[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6,6]C[6]N[5])(CCHH)(H)2	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(N[5]N[5,6]C)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5,6,6]C[6]N[5])(CCHH)(H)2	C[5,6](C[5,6,6]C[5,6]C[6,6]H)(C[6]C[6,6]HH)(N[5]N[5,6]C)(CCHH){3|C<4>,5|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	117.3160	0.000	2	117.3160	0.000	2	117.3160	0.000	2	116.0705	2.437	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CHHN)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(CC[5,6]HH)(CHHN)(H)2	115.3430	0.706	2	115.3430	0.498	2	115.3430	0.498	2	116.0705	2.437	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]C[5]O)(CCHH){1|C<3>,2|C<4>,2|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	114.7500	0.000	1	114.7500	0.000	1	114.7500	0.000	1	116.0705	2.437	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]C)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]C)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	119.2515	3.614	2	119.2515	13.061	2	119.3257	6.547	3	119.4772	3.326	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]C)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]C)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	119.4740	0.000	1	119.4740	0.000	1	119.3257	6.547	3	119.4772	3.326	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:3:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]CH)(C[5]C[5]H)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[6]C[6]CH)(C[5]C[5]H)(CCHH){2|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	119.7045	0.193	2	119.7045	0.037	2	119.7045	0.037	2	119.4772	3.326	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6]N[5,5,6,6]HH)(CCHH)(H)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[5,6]N[5,5,6,6]HH)(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5,6]HH)(H)3	112.5790	0.000	1	112.5790	0.000	1	112.5790	0.000	1	112.8445	0.141	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)(H)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CCHH)(H)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]2H)(CH3)(H)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,6]C[5]C[6]H)(CCHH)(H){1|Cl<1>,1|O<1>,2|C<3>,3|H<1>}	C(CC[5,6]HH)(H)3	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	112.8445	0.141	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(H)2	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C(CC[5,6]HH)(OC)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(H)2	C[5,6](C[5,5,6]C[5,6,6]N[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[5,6]HH)(OC)(H)2	112.2500	0.000	1	112.2500	0.000	1	112.2500	0.000	1	112.5090	0.134	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5,6]C[5,6]2H)(CHHO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CCHH)(H)	C(CC[5,6]HH)(OC)(H)2	C(C[5,6]C[5,6]2H)(CHHO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[5,6]HH)(OC)(H)2	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.5090	0.134	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,4|H<1>}	C(CC[5,6]HH)(CCH)(H)2	113.9930	0.000	1	113.9930	0.000	1	112.8277	1.173	3	112.8277	1.173	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C(CC[5,6]HH)(CC[6a]O)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,6,6a]O[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5,6]HH)(CC[6a]O)(H)2	112.2450	0.556	2	112.2450	0.309	2	112.8277	1.173	3	112.8277	1.173	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	114.9105	0.457	2	114.9105	0.209	2	115.4008	4.702	10	115.4008	4.702	10	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[3x5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(H){1|C<3>,2|H<1>,2|O<2>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	117.0665	1.986	4	117.0665	3.942	4	115.4008	4.702	10	115.4008	4.702	10	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){2|Cl<1>,1|C<3>,2|H<1>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	112.6490	0.272	2	113.9802	3.545	4	115.4008	4.702	10	115.4008	4.702	10	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]Cl)(C[5,6]C[5,5,6]CH)(CCHH)(H){4|Cl<1>,1|C<3>}	C(C[5,6]C[5,5,6]C[5,6]H)(CC[5,6]HH)(H)2	115.3115	1.863	2	113.9802	3.545	4	115.4008	4.702	10	115.4008	4.702	10	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:4:4:2:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C(CC[5,6]HH)(CF3)2(OH)	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,1|O<2>,4|H<1>}	C(CC[5,6]HH)(CF3)2(OH)	115.9560	0.000	1	115.9560	0.000	1	118.2200	2.307	4	118.2200	2.307	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:1:	4:4:4:2:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C(CC[5,6]HH)(CF3)2(OH)	C(C[5,6]C[5,5,6]C[5,6]H)(CCCO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,1|O<2>,4|H<1>}	C(CC[5,6]HH)(CF3)2(OH)	118.9747	0.207	3	118.9747	0.043	3	118.2200	2.307	4	118.2200	2.307	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]2O)(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5,6]2O)(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CCHH)(OC){1|O<1>,1|O<2>,6|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	114.8270	0.000	1	114.8270	0.000	1	114.8270	0.000	1	114.8270	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,5]H)(C[5]C[5]HH)(C[6]C[6]HO)(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[5,6]HH)(H)3	116.5320	0.000	1	116.5320	0.000	1	115.5570	0.373	5	116.0204	0.573	13	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH){1|C<4>,3|H<1>,4|C<3>}	C(CC[5,6]HH)(H)3	115.2295	0.156	2	115.3133	0.101	4	115.5570	0.373	5	116.0204	0.573	13	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,5,6]C[5,5,6]N[5,6]O)(C[5]C[5,6]HH)(C[6]C[6]HH)(CCHH){2|C<4>,3|C<3>,3|H<1>}	C(CC[5,6]HH)(H)3	115.3970	0.501	2	115.3133	0.101	4	115.5570	0.373	5	116.0204	0.573	13	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){2|C<4>,7|H<1>}	C(CC[5,6]HH)(H)3	116.3100	0.721	8	116.3100	0.520	8	116.3100	0.520	8	116.0204	0.573	13	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,5,6]2C)(CCHH)(H)2	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]H)(CCHH)(CHHO){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5,6]HH)(CCH)(H)2	115.5690	0.000	1	115.5690	0.000	1	115.5690	0.000	1	116.9799	2.009	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[5,6]C[5,5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|C<3>,1|O<2>,3|C<4>,7|H<1>}	C(CC[5,6]HH)(CC[4]C)(H)2	116.9737	0.811	4	116.9737	0.658	4	116.9737	0.658	4	116.9799	2.009	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH)	C(CC[5,6]HH)(CC[4]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[4]C[5]H)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<3>,2|C<4>,4|H<1>}	C(CC[5,6]HH)(CC[4]C)(H)2	116.7990	0.000	1	116.7990	0.000	1	117.4583	4.707	3	116.9799	2.009	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH)	C(CC[5,6]HH)(CC[5]C)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5,6]CC)(C[5]C[5]2H)(C[6]C[6]CH)(CCHH){2|C<3>,2|C<4>,5|H<1>}	C(CC[5,6]HH)(CC[5]C)(H)2	115.6950	0.000	1	115.6950	0.000	1	117.4583	4.707	3	116.9799	2.009	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(CCH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){1|C<3>,7|H<1>}	C(CC[5,6]HH)(CCH)(H)2	119.8810	0.000	1	119.8810	0.000	1	117.4583	4.707	3	116.9799	2.009	8	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3)	C(C[3]C[3]O[3]H)(CC[5,6]HH)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(CC[3]HH)(H)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(CCHH)(CH3){1|C<3>,2|C<4>}	C(C[3]C[3]O[3]H)(CC[5,6]HH)(H)2	116.8345	0.306	2	116.8345	0.094	2	116.8345	0.094	2	116.3665	4.196	14	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:N-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(NCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]N)(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(NCHH){1|C<4>,5|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	117.3280	0.000	1	117.3280	0.000	1	117.3280	0.000	1	116.3665	4.196	14	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH)	C(CC[5,6]HH)(CHHO)(H)2	C(C[5,6]C[5,5,6]C[5,6]C[5])(CCHH)(H)2	C[5,6](C[5,5,6]C[5,5]O[5,6]C[5])(C[5,6]C[5]C[6]H)(C[5]O[5]HH)(CCHH){2|O<1>,3|H<1>,4|C<4>}	C(CC[5,6]HH)(CHHO)(H)2	116.5225	0.169	2	116.5225	0.029	2	116.5225	0.029	2	116.3665	4.196	14	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH)	C(CC[5,6]HH)(CHHN)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HO)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(CC[5,6]HH)(CHHN)(H)2	117.0733	1.675	3	117.0733	2.807	3	117.8233	4.121	4	116.3665	4.196	14	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]CO)(C[6]C[6]HH)(CCHH){1|C<3>,7|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	120.0730	0.000	1	120.0730	0.000	1	117.8233	4.121	4	116.3665	4.196	14	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	116.1233	1.618	3	116.1233	2.618	3	116.1233	2.618	3	116.3665	4.196	14	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5,6]-4:C-4:H-1:H-1:	N[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](N[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(CCHH)(H)2	C(C[5,6]N[5,6]C[5]C[6])(CCHH)(H)2	C[5,6](N[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCHH){1|C<3>,1|C<4>,5|H<1>}	C(CC[5,6]HH)(CCHH)(H)2	112.7130	0.226	2	112.7130	0.051	2	112.7130	0.051	2	116.3665	4.196	14	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	118.6607	2.294	3	118.4571	2.545	8	119.2245	2.748	17	119.2245	2.748	17	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	118.3350	1.331	5	118.4571	2.545	8	119.2245	2.748	17	119.2245	2.748	17	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	116.4940	0.000	1	119.8277	5.115	4	119.2245	2.748	17	119.2245	2.748	17	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	120.9390	0.513	3	119.8277	5.115	4	119.2245	2.748	17	119.2245	2.748	17	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<3>,1|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	120.0485	0.056	2	119.9696	0.465	5	119.2245	2.748	17	119.2245	2.748	17	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	119.9170	0.958	3	119.9696	0.465	5	119.2245	2.748	17	119.2245	2.748	17	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	3:3:4:4:	4:4:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6]-3:C[5]-3:C[6]-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[6]HH)(OC)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[6a]C[5])(C[6]C[6,6]HH)(CCHO)	C(C[6]C[6]2H)(CC[5,6]HO)(H)2	C(C[5,6]C[5,6]C[5]C[6])(CC[6]HH)(OC)(H)	C[5,6](C[5,6]C[6,6]C[5])(C[5]C[6a]C[5])(C[6]C[6,6]HH)(CCHO){2|C<3>,2|H<1>,5|C<4>}	C(C[6]C[6]2H)(CC[5,6]HO)(H)2	118.3860	0.000	1	118.3860	0.000	1	118.3860	0.000	1	118.3860	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	3:4:4:4:	4:3:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(OH)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CCHO)	C(CC[5,6]HO)(NCC)(H)2	C(C[5,6]C[5,6a]C[5,6]C[6])(CHHN)(OH)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]H)(C[6]C[6]HH)(CCHO){2|C<3>,2|C<4>,4|H<1>}	C(CC[5,6]HO)(NCC)(H)2	115.3035	1.286	4	115.3035	1.653	4	115.3035	1.653	4	115.3035	1.653	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6,6]-4:C[6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CCHO)	C(CC[5,6]HO)(H)3	C(C[5,6]C[5,6,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6,6]O[5,6]O[6,6]C)(C[6]O[6]CH)(O[5]C[5,6])(CCHO){3|C<4>}	C(CC[5,6]HO)(H)3	116.6380	0.000	1	116.6380	0.000	1	116.6380	0.000	1	114.3658	4.816	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO)	C(CC[5,6]HO)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO){1|O<1>,2|C<4>,4|H<1>}	C(CC[5,6]HO)(H)3	115.8540	0.000	1	113.6083	3.783	3	113.6083	3.783	3	114.3658	4.816	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO)	C(CC[5,6]HO)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)(OH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]N[6,6]HH)(O[5]C[5])(CCHO){2|C<4>,2|O<1>,4|H<1>}	C(CC[5,6]HO)(H)3	112.4855	0.022	2	113.6083	3.783	3	113.6083	3.783	3	114.3658	4.816	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5,6]C[5,5,6]2H)(CHHO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CCHO)(H)	C(CC[5,6]HO)(OC)(H)2	C(C[5,6]C[5,5,6]2H)(CHHO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(CCHO)(H){1|C<4>,1|I<1>,1|O<1>,1|O<2>,4|H<1>}	C(CC[5,6]HO)(OC)(H)2	109.3930	0.000	1	109.3930	0.000	1	109.3930	0.000	1	111.1912	1.532	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H)	C(CC[5,6]HO)(OH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H){1|C<4>,5|H<1>}	C(CC[5,6]HO)(OH)(H)2	111.7907	0.378	3	111.7907	0.143	3	111.7907	0.143	3	111.1912	1.532	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H)	C(CC[5,6]HO)(CCH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHO)(H){1|C<3>,4|H<1>}	C(CC[5,6]HO)(CCH)(H)2	116.5990	0.000	1	116.5990	0.000	1	116.5990	0.000	1	116.5990	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO)	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	114.4515	0.233	2	114.4515	0.054	2	114.9706	0.781	5	114.9706	0.781	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:2:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO)	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C[5,6](C[5,6]C[5,6]HO)(C[5]C[5]HO)(C[6]C[6]CH)(CCHO){1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	115.3167	1.042	3	115.3167	1.085	3	114.9706	0.781	5	114.9706	0.781	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	3:2:3:4:	4:4:1:1:	C[5,6]-4:C-4:N-3:H-1:	C[5]-3:O[5,6]-2:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	C[5,6](C[5]C[6a]C[5])(O[5,6]C[5,6])(C[6]C[6]H)(CCHN)	C(CC[5,6]HN)(CC[6a]HH)(H)2	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	C[5,6](C[5]C[6a]C[5])(O[5,6]C[5,6])(C[6]C[6]H)(CCHN){1|C<4>,2|C<3>,3|H<1>}	C(CC[5,6]HN)(CC[6a]HH)(H)2	114.0370	0.000	1	115.0755	2.157	2	115.0755	2.157	2	115.0755	2.157	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	3:2:3:4:	4:4:1:1:	C[5,6]-4:C-4:N-3:H-1:	C[5]-3:O[5,6]-2:C[6]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	C[5,6](C[5]C[6a]C[5])(O[5,6]C[5,6])(C[6]C[6]H)(CCHN)	C(CC[5,6]HN)(CC[6a]HH)(H)2	C(C[5,6]O[5,6]C[5]C[6])(CCHH)(NCH)(H)	C[5,6](C[5]C[6a]C[5])(O[5,6]C[5,6])(C[6]C[6]H)(CCHN){3|C<3>,3|H<1>}	C(CC[5,6]HN)(CC[6a]HH)(H)2	116.1140	0.000	1	115.0755	2.157	2	115.0755	2.157	2	115.0755	2.157	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	3:3:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCCH){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(CC[5,6]CH)(H)3	113.1110	0.000	1	113.1110	0.000	1	113.1110	0.000	1	113.1110	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	4:4:3:4:	4:1:1:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH){1|C<3>,3|C<4>,5|H<1>}	C(CC[5,6]CH)(H)3	114.3570	2.260	2	114.3570	5.107	2	114.3570	5.107	2	114.3570	5.107	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5,6]CH)(H)3	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	111.8770	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:3:	3:4:1:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	113.8075	0.337	2	113.8075	0.114	2	114.1743	0.227	4	114.1743	0.227	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:3:	3:4:1:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	114.5410	0.173	2	114.5410	0.030	2	114.1743	0.227	4	114.1743	0.227	4	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(CC[5,6]CH)(H)3	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	112.9010	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	2:3:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	O[5,6]-2:C[6]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](O[5,6]C[5,6])(C[6]C[5,6]O)(C[5]C[5]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](O[5,6]C[5,6])(C[6]C[5,6]O)(C[5]C[5]HH)(CCCH){1|O<2>,2|H<1>,3|C<4>}	C(CC[5,6]CH)(H)3	112.0575	0.179	2	112.0575	0.032	2	112.0575	0.032	2	112.0575	0.032	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	2:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	O[5,6]-2:C[6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[6]O[5])(CH3)2(H)	C[5,6](O[5,6]C[5,5,6,6])(C[6]C[5,3x6]HH)(O[5]C[5,5,6])(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]O[5,6]C[6]O[5])(CH3)2(H)	C[5,6](O[5,6]C[5,5,6,6])(C[6]C[5,3x6]HH)(O[5]C[5,5,6])(CCCH){2|O<2>,4|C<4>}	C(CC[5,6]CH)(H)3	111.9955	1.501	2	111.9955	2.254	2	111.9378	1.012	6	111.9378	1.012	6	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	2:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	O[5,6]-2:C[6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[6]O[5])(CH3)2(H)	C[5,6](O[5,6]C[5,6,6])(C[6]C[3x6]HH)(O[5]C[5,6])(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]O[5,6]C[6]O[5])(CH3)2(H)	C[5,6](O[5,6]C[5,6,6])(C[6]C[3x6]HH)(O[5]C[5,6])(CCCH){2|O<2>,4|C<4>}	C(CC[5,6]CH)(H)3	111.9090	0.966	4	111.9090	0.933	4	111.9378	1.012	6	111.9378	1.012	6	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)2(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)2(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCCH){1|C<4>,2|C<3>,5|H<1>}	C(CC[5,6]CH)(H)3	112.2040	1.110	2	112.2040	1.232	2	112.2040	1.232	2	112.2040	1.232	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	3:4:2:4:	3:4:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:O[5]-2:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CC[6a]HH)(CH3)(H)	C[5,6](C[5,6]C[6]O[5])(C[6]C[6]HH)(O[5]C[5])(CCCH)	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	C(C[5,6]C[5,6]C[6]O[5])(CC[6a]HH)(CH3)(H)	C[5,6](C[5,6]C[6]O[5])(C[6]C[6]HH)(O[5]C[5])(CCCH){1|C<3>,5|H<1>}	C(C[6a]C[6a]2)(CC[5,6]CH)(H)2	114.1770	0.000	1	114.1770	0.000	1	114.1770	0.000	1	114.1770	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	3:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-3:C[5,6]-4:S[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2S[5])(CH3)2(H)	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]2S[5])(CH3)2(H)	C[5,6](C[5,6]C[5,6a]C[5,6])(C[5,6]C[5,6]S[5]C)(S[5]C[5,6a])(CCCH){1|C<4>,5|C<3>}	C(CC[5,6]CH)(H)3	114.1520	2.529	4	114.1520	6.397	4	114.1520	6.397	4	113.3572	7.956	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	3:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-3:C[6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CC[6a]HH)(CH3)(H)	C[5,6](C[5,6]C[6]O[5])(C[6]C[6]HH)(O[5]C[5])(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CC[6a]HH)(CH3)(H)	C[5,6](C[5,6]C[6]O[5])(C[6]C[6]HH)(O[5]C[5])(CCCH){1|C<3>,5|H<1>}	C(CC[5,6]CH)(H)3	110.1780	0.000	1	110.1780	0.000	1	110.1780	0.000	1	113.3572	7.956	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[3,6]-4:O[5,6]-2:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[3,6]O[5,6]C[5])(CH3)2(H)	C[5,6](C[3,6]C[3,5,6]O[3]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[3,6]O[5,6]C[5])(CH3)2(H)	C[5,6](C[3,6]C[3,5,6]O[3]H)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){2|H<1>,3|C<4>}	C(CC[5,6]CH)(H)3	111.6565	1.265	2	111.6565	1.600	2	111.6565	1.600	2	112.5525	0.773	12	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5]-4:O[5,6]-2:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[5]C[6a]C[5]H)(O[5,6]C[5,6])(C[6]C[6]HH)(CCCH){1|O<2>,2|C<3>,2|C<4>,3|H<1>}	C(CC[5,6]CH)(H)3	112.9030	0.140	2	112.9030	0.020	2	112.9030	0.020	2	112.5525	0.773	12	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[6]-4:O[5,6]-2:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){1|C<3>,2|C<4>,2|H<1>}	C(CC[5,6]CH)(H)3	112.7355	1.337	2	112.6889	0.698	8	112.6889	0.698	8	112.5525	0.773	12	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[6]-4:O[5,6]-2:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){1|C<3>,2|H<1>,3|C<4>}	C(CC[5,6]CH)(H)3	113.2465	0.886	2	112.6889	0.698	8	112.6889	0.698	8	112.5525	0.773	12	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[6]-4:O[5,6]-2:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]O[5,6]C[5]C[6])(CH3)2(H)	C[5,6](C[6]C[5,6]HO)(O[5,6]C[5,6])(C[5]C[5]HH)(CCCH){3|C<4>,3|H<1>}	C(CC[5,6]CH)(H)3	112.3868	0.664	4	112.6889	0.698	8	112.6889	0.698	8	112.5525	0.773	12	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:3:2:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[3,5,6]-4:C[6]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[3,5,6]C[6]O[5])(CH3)2(H)	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6]C[6]H)(O[5]C[5])(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[3,5,6]C[6]O[5])(CH3)2(H)	C[5,6](C[3,5,6]C[3,5]C[3,6]H)(C[6]C[6]H)(O[5]C[5])(CCCH){1|Br<1>,1|H<1>,1|O<1>,2|C<3>}	C(CC[5,6]CH)(H)3	110.8075	1.344	2	110.8075	1.807	2	110.8075	1.807	2	110.8075	1.807	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCH)(H)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCH)(H){1|C<4>,1|P<4>,4|H<1>}	C(CC[5,6]CH)(H)3	111.0550	0.923	2	111.0550	0.853	2	111.0550	0.853	2	110.5053	0.370	6	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(CC[5,6]CH)(H)3	110.2750	0.281	2	110.2305	0.030	4	110.2305	0.030	4	110.5053	0.370	6	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]2H)(CH3)2(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5,6]CH)(H)3	110.1860	0.047	2	110.2305	0.030	4	110.2305	0.030	4	110.5053	0.370	6	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:3:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]H)(CCCH)(CCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,5,6]C[5,6]C)(CH3)2(H)	C[5,6](C[5,5,6]C[5,6]C[5]2)(C[5,6]C[5]C[6]H)(CCCH)(CCH){1|H<1>,1|N<2>,5|C<3>}	C(CC[5,6]CH)(H)3	112.1160	0.112	2	112.1160	0.012	2	112.1160	0.012	2	112.1160	0.012	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,6]CH)(H)3	111.1830	0.000	1	111.1830	0.000	1	110.9607	0.359	11	110.9607	0.359	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(H)3	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,6]CH)(H)3	110.9385	0.627	10	110.9385	0.393	10	110.9607	0.359	11	110.9607	0.359	11	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(CC3)(OC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,6]CH)(CC3)(OC)(H)	112.9485	0.387	2	112.9485	0.150	2	112.4374	0.433	10	112.4374	0.433	10	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:2:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-4:O-2:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(CC3)(OH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCHO)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,6]CH)(CC3)(OH)(H)	112.3096	0.665	8	112.3096	0.442	8	112.4374	0.433	10	112.4374	0.433	10	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:1:	4:4:4:4:	4:4:3:1:	C[5,6]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(CCHH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCCH)(CH3)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,6]CH)(CCHH)(CCC)(H)	111.6260	0.000	1	111.6260	0.000	1	111.6260	0.000	1	111.6260	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:2:	4:4:2:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:O-2:	C[5,6]-4:C[5,6]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CCCO)	C(CC[5,6]CO)(H)3	C(C[5,6]C[5,6]2O[5])(CH3)2(OH)	C[5,6](C[5,6]C[5,6]O[5]H)(C[5,6]C[6]O[5]H)(O[5]C[5])(CCCO){1|C<3>,2|H<1>,5|C<4>}	C(CC[5,6]CO)(H)3	112.2775	1.118	2	112.2775	1.250	2	112.2775	1.250	2	112.2775	1.250	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:N-2:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H)	C(CC[5,6]CN)(H)3	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(CC[5,6]CN)(H)3	108.5890	0.000	1	108.5890	0.000	1	108.5890	0.000	1	109.3490	0.751	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H)	C(CC[5,6]CO)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H){1|C<4>,1|P<4>,4|H<1>}	C(CC[5,6]CO)(H)3	109.7290	0.798	2	109.7290	0.636	2	109.7290	0.636	2	109.3490	0.751	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:2:1:1:	C[5,6]-4:C-4:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H)	C(CC[5,6]CO)(OH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CHHO)(CH3)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCCO)(H){1|C<4>,1|P<4>,4|H<1>}	C(CC[5,6]CO)(OH)(H)2	110.0060	1.731	2	110.0060	2.996	2	110.0060	2.996	2	110.0060	2.996	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C-4:C-4:N-2:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H)	C(CC[5,6]CN)(CF3)(H)2	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(CC[5,6]CN)(CF3)(H)2	107.0580	0.000	1	107.0580	0.000	1	107.0580	0.000	1	107.0580	0.000	1	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:3:	4:3:3:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:C-3:	C[5,5,6]-4:C[5,6a]-3:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C[5,6](C[5,5,6]N[5,6]N[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)(CC3)	C(CC[5,6]CC)(H)3	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C[5,6](C[5,5,6]N[5,6]N[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)(CC3){2|H<1>,2|O<2>,5|C<3>}	C(CC[5,6]CC)(H)3	110.0550	1.636	2	110.0550	2.677	2	110.0550	2.677	2	110.0550	2.677	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H)	C(CC[5,6]CC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H){1|C<4>,5|H<1>}	C(CC[5,6]CC)(H)3	111.2230	3.083	2	111.2230	9.505	2	111.2230	9.505	2	111.2230	9.505	2	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	3:3:2:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6]-3:C[6]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)3	C[5,6](C[5,6]C[6]N[5])(C[6]C[6]H)(O[5]P[5])(CC3)	C(CC[5,6]CC)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)3	C[5,6](C[5,6]C[6]N[5])(C[6]C[6]H)(O[5]P[5])(CC3){1|Cl<1>,1|C<3>,1|O<1>,2|C<4>}	C(CC[5,6]CC)(H)3	109.8970	1.493	3	109.8970	2.229	3	109.8970	2.229	3	109.8970	2.229	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	4:2:3:4:	4:1:1:1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6]-4:O[5]-2:C[6]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CH3)3	C[5,6](C[5,6]C[5,3x6]C[6]H)(O[5]C[5,3x6])(C[6]C[6]H)(CC3)	C(CC[5,6]CC)(H)3	C(C[5,6]C[5,6]C[6]O[5])(CH3)3	C[5,6](C[5,6]C[5,3x6]C[6]H)(O[5]C[5,3x6])(C[6]C[6]H)(CC3){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[5,6]CC)(H)3	110.3363	1.759	3	110.3363	3.095	3	110.3363	3.095	3	110.3363	3.095	3	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H)	C(CC[5,6]CC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H){2|C<4>,2|H<1>}	C(CC[5,6]CC)(H)3	111.6965	6.072	4	111.6965	36.872	4	111.0623	26.449	10	110.9372	23.309	16	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H)	C(CC[5,6]CC)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H){2|C<4>,2|H<1>}	C(CC[5,6]CC)(H)3	110.6395	4.995	6	110.6395	24.950	6	111.0623	26.449	10	110.9372	23.309	16	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C-4:C-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CC3)(H)	C(CC[5,6]CC)(H)3	C(C[5,6]C[5,6]2H)(CH3)3	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CC3)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(CC[5,6]CC)(H)3	111.8140	8.044	2	111.8140	64.707	2	111.8140	64.707	2	110.9372	23.309	16	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H)	C(CC[5,6]C[5]C)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]HH)(CC[5]CC)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[5,6]C[5]C)(H)3	110.1860	3.783	4	110.1860	14.309	4	110.1860	14.309	4	110.9372	23.309	16	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H)	C(CC[5,6]CC)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H){2|C<4>,2|H<1>}	C(CC[5,6]CC)(CCHH)(H)2	111.1300	0.496	2	111.1300	0.246	2	111.6202	0.264	5	111.6202	0.264	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5,6]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5,6]-4:C-4:C-4:C-4:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H)	C(CC[5,6]CC)(CCHH)(H)2	C(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CH3)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HO)(CC3)(H){2|C<4>,2|H<1>}	C(CC[5,6]CC)(CCHH)(H)2	111.9470	0.062	3	111.9470	0.004	3	111.6202	0.264	5	111.6202	0.264	5	114.3295	10.159	280	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:3:4:4:	3:3:4:1:	4:1:1:1:	C[5]-3:C[5]-3:C[5]-4:C-4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5])2(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C)2(CC[5]2C)(H)	C(CC[5]3)(H)3	C(C[5]N[5]O[5])2(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C)2(CC[5]2C)(H){2|C<4>}	C(CC[5]3)(H)3	111.0690	0.000	1	111.0690	0.000	1	111.0690	0.000	1	111.0690	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:3:4:4:	4:2:2:1:	4:1:1:1:	C[6a]-3:C[6a]-3:C[5]-4:C-4:	C-4:O[5]-2:O[5]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)2(C[5]O[5]2H)(CH3)	C[5](CC[6a]2C)(O[5]C[5])2(H)	C(CC[6a]2C[5])(H)3	C(C[6a]C[6a]2)2(C[5]O[5]2H)(CH3)	C[5](CC[6a]2C)(O[5]C[5])2(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]2C[5])(H)3	106.3240	0.000	1	106.3240	0.000	1	106.3240	0.000	1	106.3240	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	2:2:4:1:	4:3:4:1:	C[5a]-3:C[5]-4:C-4:H-1:	S[5]-2:S[5]-2:C-4:H-1:	C-4:C[6a]-3:C-4:H-1:	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[5](S[5]C[5,6a])2(CC[5a]CH)(H)	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[5](S[5]C[5,6a])2(CC[5a]CH)(H){2|C<3>}	C(CC[5a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	112.7600	0.000	1	112.7600	0.000	1	112.7600	0.000	1	112.7600	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	3:3:4:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:F-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CC[6a]CH)(F)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CC[6a]CH)(F){2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	109.0550	0.000	1	109.0550	0.000	1	109.0550	0.000	1	111.1138	5.580	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	3:3:4:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	114.4620	0.000	1	114.4620	0.000	1	114.4620	0.000	1	111.1138	5.580	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	3:3:4:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C(CC[6a]C[5]H)(NOO)(H)2	110.4690	0.679	2	110.4690	0.461	2	110.4690	0.461	2	111.1138	5.580	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	3:3:4:1:	4:4:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CHHO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){2|C<4>}	C(CC[6a]C[5]H)(CHHO)(H)2	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	110.5460	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	3:4:2:1:	4:3:1:1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:C-3:H-1:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(H)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[5a]C[5]H)(CC[5a]O)(H)2	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	3:4:2:4:	4:3:1:1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(CH3)	C(CC[5a]C[5]H)(CC[5a]O)(H)2	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C(CC[5a]C[5]H)(CC[5a]O)(H)2	111.3920	0.000	1	111.3920	0.000	1	111.3920	0.000	1	111.3920	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(H){4|H<1>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	110.7720	0.656	2	110.7720	0.431	2	110.7720	0.431	2	110.7060	5.744	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:1:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH)(H){1|S<4>,2|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	110.6400	4.097	2	110.6400	16.785	2	110.6400	16.785	2	110.7060	5.744	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:2:	4:3:1:1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:N-2:	C-4:N-3:H-1:H-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH)(NN)	C(CC[5a]C[5]H)(NOO)(H)2	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH)(NN){2|C<3>}	C(CC[5a]C[5]H)(NOO)(H)2	107.8160	0.000	1	107.8160	0.000	1	107.8160	0.000	1	107.8160	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:3:	4:3:1:1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO)	C(CC[5a]C[5]H)(NOO)(H)2	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO){1|H<1>,2|C<4>}	C(CC[5a]C[5]H)(NOO)(H)2	110.7750	0.000	1	110.7750	0.000	1	111.4710	0.969	2	111.2851	0.813	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:3:	4:3:1:1:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO)	C(CC[5a]C[5]H)(NOO)(H)2	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO){1|C<4>,2|H<1>}	C(CC[5a]C[5]H)(NOO)(H)2	112.1670	0.000	1	112.1670	0.000	1	111.4710	0.969	2	111.2851	0.813	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:3:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	111.3561	0.803	12	111.3561	0.645	12	111.2585	0.858	14	111.2851	0.813	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:3:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO){2|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	111.9490	0.000	1	111.9490	0.000	1	111.2585	0.858	14	111.2851	0.813	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:3:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO){2|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	109.3970	0.000	1	109.3970	0.000	1	111.2585	0.858	14	111.2851	0.813	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:3:4:3:	4:4:3:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-4:N-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(CH3)(NOO)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C(CC[6a]C[5]H)(CH3)(NOO)(H)	114.5490	0.000	1	114.5490	0.000	1	114.5490	0.000	1	114.5490	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:4:4:1:	4:4:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CH3)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H){1|S<4>,2|H<1>,4|C<3>}	C(CC[6a]C[5]H)(CH3)(H)2	110.6760	0.000	1	110.6760	0.000	1	110.6760	0.000	1	110.6760	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:4:4:3:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(NHH)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	C(CC[6a]C[5]H)(NHH)(H)2	111.1530	0.000	1	111.1530	0.000	1	111.4027	0.181	3	111.4027	0.181	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:1:	4:4:4:3:	4:3:1:1:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	111.5275	0.518	2	111.5275	0.269	2	111.4027	0.181	3	111.4027	0.181	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:2:	4:3:4:1:	4:3:2:1:	C[6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C[6a]-3:O-2:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CO)(H)	C(CC[6a]C[5]O)(C[6a]C[6a]2)(OC)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CO)(H){2|H<1>}	C(CC[6a]C[5]O)(C[6a]C[6a]2)(OC)(H)	111.9660	1.544	2	111.9660	2.385	2	111.9660	2.385	2	111.9660	2.385	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:2:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C(CC[6a]C[5]C)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C(CC[6a]C[5]C)(H)3	112.2820	1.169	4	112.2820	1.367	4	112.1334	1.135	5	112.1334	1.135	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:2:	4:4:4:1:	4:1:1:1:	C[6a]-3:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]HH)2(CC[6a]CC)(H)	C(CC[6a]C[5]C)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]HH)2(CC[6a]CC)(H){1|O<1>,2|H<1>}	C(CC[6a]C[5]C)(H)3	111.5390	0.000	1	111.5390	0.000	1	112.1334	1.135	5	112.1334	1.135	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:3:	4:3:4:1:	4:1:1:1:	C[6a]-3:C[5]-4:C-4:N-3:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CN)(H)	C(CC[6a]C[5]N)(H)3	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CN)(H){2|C<3>}	C(CC[6a]C[5]N)(H)3	109.8540	0.000	1	109.8540	0.000	1	109.8540	0.000	1	109.8540	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:4:	3:3:4:1:	4:1:1:1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(CH3)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CC[5a]CC)(H)	C(CC[5a]C[5]C)(H)3	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(CH3)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CC[5a]CC)(H){1|C<2>,2|C<3>}	C(CC[5a]C[5]C)(H)3	107.9748	0.193	4	107.9748	0.037	4	107.9748	0.037	4	108.8770	1.717	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:4:	3:3:4:1:	4:1:1:1:	C[5a]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](N[5]C[5]Al)(C[5]C[5]H)(CC[5a]CC)(H)	C(CC[5a]C[5]C)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](N[5]C[5]Al)(C[5]C[5]H)(CC[5a]CC)(H){1|C<4>,1|H<1>}	C(CC[5a]C[5]C)(H)3	109.4785	1.408	6	109.4785	1.984	6	109.4785	1.984	6	108.8770	1.717	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,6]-3:C[5]-4:C-4:C-4:	C[5,6a]-3:C-4:C[5]-3:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5,6a]C[5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(CC[5,6]CC)(C[5]N[5]O)(H)	C(CC[5,6]C[5]C)(H)3	C(C[5,6]C[5,5,6]C[5,6])(C[5]C[5,6a]C[5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(CC[5,6]CC)(C[5]N[5]O)(H){2|C<3>,2|C<4>}	C(CC[5,6]C[5]C)(H)3	110.7825	1.507	2	110.7825	2.271	2	110.7825	2.271	2	110.7825	2.271	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C(CC[5a]C[5]C)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){1|C<4>,3|H<1>}	C(CC[5a]C[5]C)(H)3	109.0544	3.927	8	109.2385	13.617	10	108.6500	6.398	22	108.6500	6.398	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C(CC[5a]C[5]C)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){4|H<1>}	C(CC[5a]C[5]C)(H)3	109.9750	3.637	2	109.2385	13.617	10	108.6500	6.398	22	108.6500	6.398	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H)	C(CC[5a]C[5]C)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H){1|C<4>,3|H<1>}	C(CC[5a]C[5]C)(H)3	108.1827	0.869	8	108.1596	0.496	12	108.6500	6.398	22	108.6500	6.398	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	3:4:4:4:	4:3:4:1:	4:1:1:1:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H)	C(CC[5a]C[5]C)(H)3	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H){4|H<1>}	C(CC[5a]C[5]C)(H)3	108.1132	0.231	4	108.1596	0.496	12	108.6500	6.398	22	108.6500	6.398	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	2:3:4:1:	4:4:1:1:	C[5]-4:S-2:C-4:H-1:	O[5]-2:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C[5](O[5]C[5,5])(C[5]C[5]O)(CCHS)(H)	C(CC[5]HH)(CC[5]HS)(H)2	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C[5](O[5]C[5,5])(C[5]C[5]O)(CCHS)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CC[5]HS)(H)2	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	3:4:4:1:	4:2:1:1:	C[5]-4:O-2:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(ON[6])(CHHO)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCHO)(H)	C(CC[5]HO)(ON[6])(H)2	C(C[5]C[5]N[5]H)(ON[6])(CHHO)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCHO)(H){3|C<3>}	C(CC[5]HO)(ON[6])(H)2	113.7210	0.000	1	113.7210	0.000	1	113.7210	0.000	1	113.7210	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:O-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(COO)(H)2	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(COO)(H)2	111.2015	0.421	2	111.2015	0.177	2	111.2015	0.177	2	111.2015	0.177	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	4:2:4:1:	4:3:3:1:	C[5]-4:O-2:C-4:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C(C[5]C[5,5]O[5]H)(OC[6])(CCHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(COO)(NOO)(H)	C(C[5]C[5,5]O[5]H)(OC[6])(CCHN)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[5]HO)(COO)(NOO)(H)	115.9430	0.000	1	115.9430	0.000	1	115.9430	0.000	1	115.9430	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:O-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CHHO)(H)2	C(C[5]C[5]O[5]H)(OC[6])(CCHH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CHHO)(H)2	110.1460	0.000	1	110.1460	0.000	1	110.1460	0.000	1	114.4240	13.726	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:Se-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CSeCH)(H)	C(CC[5]SeH)(CClCH)(H)2	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CSeCH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]SeH)(CClCH)(H)2	116.5630	0.031	2	116.5630	0.001	2	116.5630	0.001	2	114.4240	13.726	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	4:2:4:4:	4:4:4:1:	C[5]-4:O-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]C)(OC[6])(CCCH)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHO)(CH3)	C(CC[5]HO)(CCHO)(CH3)(H)	C(C[5]C[5]O[5]C)(OC[6])(CCCH)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]HO)(CCHO)(CH3)(H)	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:O-2:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(OC[6])(CH3)(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(OC[6])(CH3)(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<3>,3|H<1>}	C(CC[5]HO)(H)3	114.0535	0.019	2	114.0535	0.000	2	114.0535	0.000	2	114.0535	0.000	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:O-2:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCCO)(H){2|C<3>,3|H<1>}	C(CC[5]CO)(H)3	113.0900	0.383	2	113.0900	0.147	2	113.0900	0.147	2	113.0900	0.147	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:S-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H)	C(CC[5]CS)(H)3	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H){4|H<1>}	C(CC[5]CS)(H)3	111.7150	0.700	2	111.7150	0.490	2	110.2998	3.392	6	110.2998	3.392	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:S-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H)	C(CC[5]CS)(H)3	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H){4|H<1>}	C(CC[5]CS)(H)3	109.5923	1.868	4	109.5923	3.488	4	110.2998	3.392	6	110.2998	3.392	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O-2:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CO)(H)3	109.3584	0.684	5	109.3584	0.468	5	109.3584	0.468	5	110.1998	4.576	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(OC[6a])(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CO)(H)3	112.1080	2.498	4	112.1080	6.238	4	110.9010	7.480	6	110.1998	4.576	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:O-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H){3|C<4>,4|H<1>}	C(CC[5]CO)(H)3	108.4870	1.097	2	108.4870	1.204	2	110.9010	7.480	6	110.1998	4.576	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:O-2:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(OC[6])(CCHH)(CH3)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CO)(CCHH)(H)2	113.9574	1.895	5	113.9574	3.590	5	113.9574	3.590	5	113.4101	3.338	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:2:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:O-2:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[3]HH)(CC[5]CO)(H)2	C(C[5]C[5]2H)(OSi[4x6])(CCHH)(CH3)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H){3|C<4>,4|H<1>}	C(CC[3]HH)(CC[5]CO)(H)2	112.0420	0.652	2	112.0420	0.425	2	112.0420	0.425	2	113.4101	3.338	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:2:4:1:	4:4:1:1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CC[6]HH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[5]CH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]2H)(H)2	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CC[6]HH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[5]CH)(H){1|C<3>,1|O<1>}	C(C[6]C[6,6]C[6]H)(CC[5]2H)(H)2	112.1287	2.646	4	112.1287	7.002	4	112.1287	7.002	4	112.1287	7.002	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:2:4:3:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO){2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	107.9070	0.000	1	107.9070	0.000	1	107.9070	0.000	1	107.9070	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:2:4:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH){2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	110.4920	0.000	1	110.4920	0.000	1	110.4920	0.000	1	110.4920	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:N[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]2)(CC[6a]CH)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]2)(CC[6a]CH){2|C<4>,3|C<3>,3|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	108.9520	0.000	1	108.9520	0.000	1	108.9520	0.000	1	110.8073	2.342	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH){4|C<3>,4|H<1>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	111.1870	0.000	1	111.1870	0.000	1	111.1870	0.000	1	110.8073	2.342	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH){1|C<4>,2|H<1>,4|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	110.8810	0.901	2	110.4807	0.887	3	110.4807	0.887	3	110.8073	2.342	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH){1|C<4>,3|H<1>,4|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	109.6800	0.000	1	110.4807	0.887	3	110.4807	0.887	3	110.8073	2.342	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:3:4:	4:3:1:1:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]N[5a]C[5])(N[5]C[5]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(CN[5]CH)	C(CC[5]N[5]H)(NOO)(H)2	C(C[5]C[5,6a]N[5a]C[5])(N[5]C[5]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(CN[5]CH){1|Cl<1>,1|C<4>,2|H<1>,4|C<3>}	C(CC[5]N[5]H)(NOO)(H)2	113.2630	0.000	1	113.2630	0.000	1	113.2630	0.000	1	110.8073	2.342	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	3:3:4:1:	C[5]-4:C[6]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:H-1:	C[5]-3:C[6]-3:C-4:H-1:	C(C[5]C[5,6]N[5]H)(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH)(H)	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C(C[5]C[5,6]N[5]H)(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH)(H){1|H<1>,3|C<3>}	C(C[5]C[5,6]N[5])(C[6]C[6]N[6])(CC[5]C[6]H)(H)	106.7880	0.000	1	106.7880	0.000	1	106.7880	0.000	1	106.7880	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	110.6220	0.000	1	110.6220	0.000	1	110.6220	0.000	1	110.6220	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(CC[6a]O)(H)2	112.1520	0.486	2	112.1520	0.237	2	112.1520	0.237	2	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(H){2|H<1>,4|C<3>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	110.9815	0.374	2	110.9815	0.140	2	110.9815	0.140	2	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:Cl-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl){2|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CCO)(H)2	111.5125	0.501	2	111.5125	0.251	2	111.5125	0.251	2	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:Cl-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl){1|Cl<1>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	114.5360	1.122	3	114.5360	1.258	3	114.5360	1.258	3	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(H){2|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	111.1820	0.000	1	111.1820	0.000	1	111.1820	0.000	1	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(CCO)(H)2	112.0180	0.034	2	112.0180	0.001	2	112.0180	0.001	2	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H){2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	111.3040	0.000	1	111.3040	0.000	1	111.3130	0.000	2	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(NOO)(H)2	111.3220	0.000	1	111.3220	0.000	1	111.3130	0.000	2	112.1960	2.009	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C[5a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH)	C(CC[5a]C[5]H)(H)3	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH){2|C<3>,2|H<1>}	C(CC[5a]C[5]H)(H)3	113.0370	0.000	1	113.0370	0.000	1	113.0370	0.000	1	113.0370	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C[5a]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C-4:C-3:H-1:H-1:	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[5a]CH)(O[5]C[5])	C(CC[5a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[5a]CH)(O[5]C[5]){1|O<1>,2|C<3>,3|H<1>}	C(CC[5a]C[5]H)(CC[6a]O)(H)2	112.7060	0.000	1	112.7060	0.000	1	112.7060	0.000	1	109.8514	2.658	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	109.1020	0.000	1	109.1020	0.000	1	109.1020	0.000	1	109.8514	2.658	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[6a]-3:C-4:O[5]-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]CH)(O[5]C[5])	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]CH)(O[5]C[5]){1|O<1>,3|H<1>,4|C<3>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	109.6560	0.000	1	109.6560	0.000	1	109.6560	0.000	1	109.8514	2.658	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C-4:N-3:H-1:H-1:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(O[5]C[5])	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(O[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	108.7230	0.000	1	108.7230	0.000	1	108.7230	0.000	1	109.8514	2.658	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:S[5]-2:	C-4:N-3:H-1:H-1:	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5])	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	109.0700	0.000	1	109.0700	0.000	1	109.0700	0.000	1	109.8514	2.658	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	4:4:1:1:	C[5]-4:C-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){2|C<3>,2|H<1>}	C(CC[5]CH)(CCHH)(H)2	113.4160	0.000	1	113.4160	0.000	1	113.4160	0.000	1	113.4160	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:3:	4:1:1:1:	C[5]-4:C-3:C-4:H-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(CC[5]CH)(H)3	110.6390	0.000	1	110.6390	0.000	1	110.6390	0.000	1	110.6390	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:3:	4:3:1:1:	C[5]-4:C[5a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH)	C(CC[5a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[5]H)(NOO)(H)2	109.9920	0.000	1	109.9920	0.000	1	109.9920	0.000	1	109.9920	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2{1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	113.2760	0.000	1	113.2760	0.000	1	113.2760	0.000	1	112.6985	0.667	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3)	C(CC[6a]C[5]H)(H)3	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3){1|H<1>,1|S<4>,2|C<3>}	C(CC[6a]C[5]H)(H)3	112.1210	0.000	1	112.1210	0.000	1	112.1210	0.000	1	112.6985	0.667	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CC[6a]HH)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CC[6a]HH){1|H<1>,3|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	111.0250	0.000	1	111.0250	0.000	1	111.4787	1.237	3	111.4787	1.237	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]CH)(CH3)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]CH)(CH3){1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	111.7055	1.471	2	111.7055	2.165	2	111.4787	1.237	3	111.4787	1.237	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[6a]C[5])(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(H)3	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[6a]C[5])(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>}	C(CC[6a]C[5]H)(H)3	111.5270	0.000	1	111.5270	0.000	1	111.5270	0.000	1	111.5270	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|Br<1>,1|O<1>}	C(CC[6a]C[5]H)(CCO)(H)2	109.3270	0.000	1	109.6615	0.224	2	109.7797	0.154	3	109.4311	1.352	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(CCO)(H)2	109.9960	0.000	1	109.6615	0.224	2	109.7797	0.154	3	109.4311	1.352	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	110.0160	0.000	1	110.0160	0.000	1	109.7797	0.154	3	109.4311	1.352	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(NOO)(H)2	107.0620	0.000	1	109.1697	2.389	4	109.1697	2.389	4	109.4311	1.352	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|S<2>}	C(CC[6a]C[5]H)(NOO)(H)2	109.8723	0.789	3	109.1697	2.389	4	109.1697	2.389	4	109.4311	1.352	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N[5]-2:O[5]-2:	C-4:C-3:H-1:H-1:	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[6a]C[6a]2)(CC[6a]CH)(N[5]C[5])(O[5]C[5])	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[6a]C[6a]2)(CC[6a]CH)(N[5]C[5])(O[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	111.0740	0.000	1	111.0740	0.000	1	111.0740	0.000	1	111.0740	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:3:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO){1|C<4>,3|H<1>}	C(CC[6a]C[5]H)(CCO)(H)2	110.8317	0.524	3	110.8317	0.275	3	110.8317	0.275	3	110.8317	0.275	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C(CC[6a]C[5]H)(CC[5a]O)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(CC[5a]O)(H)2	112.7430	0.000	1	112.7430	0.000	1	112.2225	1.709	4	111.9387	3.160	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(CH3)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(CH3){1|C<3>,1|H<1>}	C(CC[6a]C[5]H)(CCO)(H)2	112.1750	0.000	1	112.1750	0.000	1	112.2225	1.709	4	111.9387	3.160	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH){1|C<3>}	C(CC[6a]C[5]H)(CCO)(H)2	111.9860	2.178	2	111.9860	4.743	2	112.2225	1.709	4	111.9387	3.160	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(NOO)(H)2	111.3017	2.725	3	111.3017	7.425	3	111.3017	7.425	3	111.9387	3.160	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:S[5]-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3)	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3){1|C<3>,1|S<1>}	C(CC[6a]C[5]H)(CCO)(H)2	112.7150	0.000	1	112.7150	0.000	1	112.7150	0.000	1	111.9387	3.160	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:4:	4:4:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:N-4:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C(CC[6a]C[5]H)(NO3)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|C<4>,1|O<1>}	C(CC[6a]C[5]H)(NO3)(H)2	111.1840	0.000	1	111.1840	0.000	1	111.1840	0.000	1	110.6115	0.656	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:2:4:	4:4:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:S-4:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHS)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHS)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(SC[5a]OO)(H)2	110.0390	0.000	1	110.0390	0.000	1	110.0390	0.000	1	110.6115	0.656	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:3:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH){2|C<3>,6|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	108.1020	0.000	1	108.1020	0.000	1	108.1020	0.000	1	108.1020	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]CH)(H)	C(C[6a]C[6a]N[6a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]CH)(H){2|C<3>,4|H<1>}	C(C[6a]C[6a]N[6a])(CC[6a]C[5]H)(H)2	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	110.2020	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CH)(H)3	111.8180	0.000	1	111.8180	0.000	1	111.8180	0.000	1	112.3530	0.273	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(H)3	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]CH)(H){1|O<1>,3|C<3>}	C(CC[6a]C[5]H)(H)3	112.3800	0.000	1	112.3800	0.000	1	112.3800	0.000	1	112.3530	0.273	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5,6a]C[5]H)(NC[6a]H)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHN)(H){1|H<1>,2|C<3>}	C(CC[5]HN)(H)3	112.8610	0.000	1	112.8610	0.000	1	112.8610	0.000	1	112.3530	0.273	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|C<3>}	C(CC[6a]C[5]H)(CCO)(H)2	109.9850	0.000	1	109.9850	0.000	1	110.6533	0.416	3	110.6533	0.416	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	C(CC[6a]C[5]H)(CC[6a]O)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|C<3>}	C(CC[6a]C[5]H)(CC[6a]O)(H)2	111.2720	0.000	1	111.2720	0.000	1	110.6533	0.416	3	110.6533	0.416	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	C(CC[6a]C[5]H)(CCO)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|O<2>}	C(CC[6a]C[5]H)(CCO)(H)2	110.7030	0.000	1	110.7030	0.000	1	110.6533	0.416	3	110.6533	0.416	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	3:4:4:2:	4:4:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH)	C(CC[6a]C[5]H)(CHHO)(H)2	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH){2|C<3>,3|H<1>}	C(CC[6a]C[5]H)(CHHO)(H)2	113.5970	0.000	1	113.5970	0.000	1	113.5970	0.000	1	113.5970	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-3:C-4:H-1:	B[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C[5](B[5]C[6a]2O[5])(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C[5](B[5]C[6a]2O[5])(O[5]C[5])(CCCH)(H){1|B<4>,4|C<3>}	C(CC[5]CH)(H)3	108.0090	0.000	1	108.0090	0.000	1	108.0090	0.000	1	110.0735	8.524	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]Si[5])(CC[6a]CH)(H)	C(CC[6a]C[5]H)(H)3	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]Si[5])(CC[6a]CH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[6a]C[5]H)(H)3	112.1380	0.000	1	112.1380	0.000	1	112.1380	0.000	1	110.0735	8.524	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:2:4:1:	4:3:3:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]CH)(H)	C(CC[6a]C[5]H)(COO)2(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]CH)(H){1|C<3>,1|C<4>}	C(CC[6a]C[5]H)(COO)2(H)	110.2690	0.000	1	110.2690	0.000	1	110.2690	0.000	1	110.2690	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	112.4250	0.000	1	112.4250	0.000	1	112.4250	0.000	1	110.7649	2.831	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.4385	0.019	2	111.4385	0.000	2	111.4385	0.000	2	110.7649	2.831	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(C[6]C[6]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5]2H)(C[6]C[6]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6]CH)(H){1|C<3>,1|O<1>}	C(CC[5]C[6]H)(H)3	111.5795	0.192	2	111.5795	0.037	2	111.5795	0.037	2	110.7649	2.831	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:F-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]CF)(H)	C(CC[6a]C[5]F)(H)3	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]CF)(H){1|O<1>}	C(CC[6a]C[5]F)(H)3	111.4520	0.000	1	111.4520	0.000	1	111.4520	0.000	1	110.7649	2.831	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(H)3	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,1|O<2>}	C(CC[6a]C[5]H)(H)3	108.1030	0.379	2	108.1030	0.144	2	108.1030	0.144	2	110.7649	2.831	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:B[5]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(B[5]O[5]2)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CB[5]CH)(H)	C(CB[5]C[5]H)(OC)(H)2	C(C[5]C[5]2H)(B[5]O[5]2)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CB[5]CH)(H){2|C<3>,2|H<1>}	C(CB[5]C[5]H)(OC)(H)2	112.0640	0.000	1	112.0640	0.000	1	112.0640	0.000	1	112.0640	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:3:4:2:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:Se-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a])	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a]){2|C<3>}	C(CC[6a]C[5]H)(NOO)(H)2	112.7440	0.518	3	112.7440	0.268	3	112.7440	0.268	3	112.7440	0.268	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:F-1:	C[5]-4:C-4:N[5]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]N[5]HH)(CC[6a]CF)(N[5]C[5])(H)	C(CC[6a]C[5]F)(H)3	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]N[5]HH)(CC[6a]CF)(N[5]C[5])(H){2|C<3>}	C(CC[6a]C[5]F)(H)3	112.7790	0.216	2	112.7790	0.047	2	112.7790	0.047	2	112.0107	1.794	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(H)3	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H){1|C<3>,1|O<1>}	C(CC[6a]C[5]H)(H)3	110.4740	0.000	1	110.4740	0.000	1	110.4740	0.000	1	112.0107	1.794	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:2:1:	4:2:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(OC)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|S<4>}	C(CC[6a]C[5]H)(OC)(H)2	112.9605	3.606	2	112.9605	13.000	2	112.9605	13.000	2	112.9605	13.000	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]HO)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]HO)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>}	C(CC[6a]C[5]H)(NOO)(H)2	108.8740	0.000	1	108.8740	0.000	1	108.8740	0.000	1	108.8740	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:2:1:	4:4:2:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(CH3)(OC)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,2|H<1>}	C(CC[6a]C[5]H)(CH3)(OC)(H)	110.2780	0.000	1	110.2780	0.000	1	110.2780	0.000	1	110.2780	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:2:3:	3:4:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:N[5]-2:C-3:	C[5a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	108.2850	0.000	1	108.2850	0.000	1	108.2850	0.000	1	108.2850	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	111.5400	0.000	1	111.5400	0.000	1	111.5400	0.000	1	113.0215	0.989	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5a]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H)	C(CC[5a]C[5]H)(H)3	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H){2|C<4>,5|H<1>}	C(CC[5a]C[5]H)(H)3	113.5630	0.000	1	113.5630	0.000	1	113.5630	0.000	1	113.0215	0.989	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C(CC[5]C[6]H)(H)3	113.6270	0.000	1	113.6270	0.000	1	113.4915	0.037	2	113.0215	0.989	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C(CC[5]C[6]H)(H)3	113.3560	0.000	1	113.3560	0.000	1	113.4915	0.037	2	113.0215	0.989	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CHO)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H){2|C<4>,5|H<1>}	C(CC[6a]C[5]H)(CHO)(H)2	116.0210	0.000	1	116.0210	0.000	1	116.0210	0.000	1	109.9137	31.100	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(NOO)(H)2	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[6a]C[5]H)(NOO)(H)2	106.8600	2.500	2	106.8600	6.252	2	106.8600	6.252	2	109.9137	31.100	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:Br-1:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H)	C(CC[6a]C[5]O)(Br)(H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H){1|O<1>,1|O<2>}	C(CC[6a]C[5]O)(Br)(H)2	112.9460	0.000	1	112.9460	0.000	1	112.9460	0.000	1	112.9460	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:2:	4:3:4:1:	4:4:1:1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:F-1:F-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H)	C(CC[6a]C[5]O)(CF3)(F)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H){4|H<1>}	C(CC[6a]C[5]O)(CF3)(F)2	110.7660	0.000	1	110.7660	0.000	1	110.7660	0.000	1	110.7660	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:C-4:N[5]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]N[5]HH)(CC[6a]CO)(N[5]C[5])(H)	C(CC[6a]C[5]O)(H)3	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]N[5]HH)(CC[6a]CO)(N[5]C[5])(H){2|C<3>}	C(CC[6a]C[5]O)(H)3	109.9260	0.000	1	109.9260	0.000	1	109.9260	0.000	1	109.1087	0.621	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:2:	4:4:2:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H)	C(CC[6a]C[5]O)(H)3	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H){2|C<4>}	C(CC[6a]C[5]O)(H)3	108.7000	0.491	2	108.7000	0.241	2	108.7000	0.241	2	109.1087	0.621	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>}	C(CC[5]CO)(H)3	112.4495	0.595	2	112.4495	0.354	2	112.4495	0.354	2	112.4495	0.354	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:3:	3:2:4:1:	4:1:1:1:	C[5]-4:N-3:C-4:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCCN)(H){1|H<1>,1|O<1>}	C(CC[5]CN)(H)3	105.4350	0.000	1	105.4350	0.000	1	105.4350	0.000	1	105.4350	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:3:	3:3:4:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH)	C(CC[6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]C)(CCH)(H)2	110.8100	0.000	1	110.8100	0.000	1	110.3180	0.182	3	110.3180	0.182	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:3:	3:3:4:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH)	C(CC[6a]C[5]C)(CCH)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]C)(CCH)(H)2	110.0720	0.000	2	110.0720	0.000	2	110.3180	0.182	3	110.3180	0.182	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:3:	3:4:2:1:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C-4:O[5]-2:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CC)(O[5]N[5])(H)	C(CC[6a]C[5]C)(CCC)(H)2	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CC)(O[5]N[5])(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]C)(CCC)(H)2	110.8550	0.000	1	110.8550	0.000	1	110.8550	0.000	1	110.8550	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:4:	3:3:4:4:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3)	C(CC[6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3){1|H<1>,3|C<3>}	C(CC[6a]C[5]C)(H)3	108.1030	0.182	2	108.1030	0.033	2	108.1030	0.033	2	108.1030	0.033	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:4:	3:3:4:4:	4:3:1:1:	C[5]-4:C[6a]-3:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3)	C(CC[6a]C[5]C)(NHS)(H)2	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3){1|H<1>,3|C<3>}	C(CC[6a]C[5]C)(NHS)(H)2	107.7010	1.543	2	107.7010	2.381	2	107.7010	2.381	2	107.7010	2.381	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C[6a]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H)	C(CC[6a]C[5]C)(H)3	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[6a]C[5]C)(H)3	110.2860	1.795	2	110.2860	3.221	2	110.2860	3.221	2	110.2860	3.221	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:3:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:N-3:C-4:C-4:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(NC[6a]H)(CH3)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5]2H)(NC[6a]H)(CH3)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCN)(H){2|C<3>,2|H<1>}	C(CC[5]CN)(H)3	110.8985	0.330	2	110.8985	0.109	2	110.8985	0.109	2	110.8985	0.109	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:2:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-2:O[5]-2:O-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]O)(CH3)(H)2	C[5](N[5]C[5])(O[5]C[5])(OC[6a])(CCHH)	C(CC[5]HH)(H)3	C(C[5]N[5]O[5]O)(CH3)(H)2	C[5](N[5]C[5])(O[5]C[5])(OC[6a])(CCHH){1|C<3>,1|H<1>,1|O<2>}	C(CC[5]HH)(H)3	113.7190	1.211	2	113.7190	1.465	2	113.7190	1.465	2	113.7190	1.465	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]O[5]2H)(CC[6a]HH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]O[5]2H)(CC[6a]HH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	112.9280	0.000	1	112.9280	0.000	1	112.9280	0.000	1	112.9280	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	3:4:4:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[5]O[5]2H)(CC[6a]CH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(CCHO)(H)	C(C[5]O[5]2H)(CC[6a]CH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(CCHO)(H)	113.4570	0.000	1	113.4570	0.000	1	113.4570	0.000	1	113.4570	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:S-3:Cl-1:H-1:	C(C[5]O[5]2H)(CClHS)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(CC[5]HH)(SC[6a]O)(Cl)(H)	C(C[5]O[5]2H)(CClHS)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(CC[5]HH)(SC[6a]O)(Cl)(H)	112.4745	0.828	2	112.4745	0.686	2	112.4745	0.686	2	112.2543	0.488	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:S-3:H-1:H-1:	C(C[5]O[5]2H)(CHHS)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(CC[5]HH)(SC[6a]O)(H)2	C(C[5]O[5]2H)(CHHS)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(CC[5]HH)(SC[6a]O)(H)2	111.8140	0.000	1	111.8140	0.000	1	111.8140	0.000	1	112.2543	0.488	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]O[5]2H)(CCHH)(H)2	C[5](O[5]C[5,5,6])2(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]O[5]2H)(CCHH)(H)2	C[5](O[5]C[5,5,6])2(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	113.3750	0.000	1	113.3750	0.000	1	113.0957	0.087	3	113.5075	0.324	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]O[5]2H)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(CC[5]HH)(CCHN)(H)2	C(C[5]O[5]2H)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHN)(H)2	113.1250	0.000	1	113.1250	0.000	1	113.0957	0.087	3	113.5075	0.324	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]O[5]2H)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(CC[5a]CH)(CC[5]HH)(H)2	C(C[5]O[5]2H)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(CC[5a]CH)(CC[5]HH)(H)2	112.7870	0.000	1	112.7870	0.000	1	113.0957	0.087	3	113.5075	0.324	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C[4]-4:C-4:H-1:H-1:	C(C[5]O[5]2H)(CC[4]HH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(C[4]C[4]2H)(CC[5]HH)(H)2	C(C[5]O[5]2H)(CC[4]HH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(C[4]C[4]2H)(CC[5]HH)(H)2	114.1845	0.066	2	114.1845	0.004	2	114.1845	0.004	2	113.5075	0.324	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]O[5]2H)(CC[5]HH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(C[5]C[5,6a]N[5]C)(CC[5]HH)(H)2	C(C[5]O[5]2H)(CC[5]HH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(C[5]C[5,6a]N[5]C)(CC[5]HH)(H)2	113.3890	0.000	1	113.3890	0.000	1	113.3890	0.000	1	113.5075	0.324	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:C-4:C-2:H-1:	C(C[5]O[5]2H)(CCCH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(CC[5]HH)(CCHN)(CN)(H)	C(C[5]O[5]2H)(CCCH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHN)(CN)(H)	114.5560	0.000	1	114.5560	0.000	1	114.5560	0.000	1	113.1875	3.746	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]O[5]2H)(CCHO)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(CC[6a]CH)(CC[5]HH)(OH)(H)	C(C[5]O[5]2H)(CCHO)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(CC[6a]CH)(CC[5]HH)(OH)(H)	111.8190	0.000	1	111.8190	0.000	1	111.8190	0.000	1	113.1875	3.746	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:4:1:	C-4:C[5]-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C[5]-4:C[6]-4:C-4:H-1:	C(CC[5]C[6]H)(C[5]O[5]2H)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	C(CC[5]C[6]H)(C[5]O[5]2H)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	112.9260	0.000	1	112.9260	0.000	1	112.9260	0.000	1	112.9290	0.000	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]O[5]2H)(CC[5]CH)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(C[5]C[5]O[5]H)(CC[5]HH)(CCCH)(H)	C(C[5]O[5]2H)(CC[5]CH)(H)2	C[5](O[5]C[5])2(CCHH)(H){4|H<1>}	C(C[5]C[5]O[5]H)(CC[5]HH)(CCCH)(H)	112.9320	0.000	1	112.9320	0.000	1	112.9320	0.000	1	112.9290	0.000	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	3:3:4:2:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:O-2:	C(C[5]O[5]2C)(CC[6a]2O)(H)2	C[5](O[5]C[5])2(CCHH)(CH3)	C(C[6a]C[6a]2)2(CC[5]HH)(OH)	C(C[5]O[5]2C)(CC[6a]2O)(H)2	C[5](O[5]C[5])2(CCHH)(CH3){4|H<1>}	C(C[6a]C[6a]2)2(CC[5]HH)(OH)	119.3270	0.000	1	119.3270	0.000	1	119.3270	0.000	1	119.3270	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	3:4:3:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[6a]-3:C-4:C-3:H-1:	C(C[5]O[5]2C)(CC[6a]CH)(H)2	C[5](O[5]C[5])2(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	C(C[5]O[5]2C)(CC[6a]CH)(H)2	C[5](O[5]C[5])2(CCHH)(CH3){4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(CCN)(H)	114.9930	0.013	2	114.9930	0.000	2	114.9930	0.000	2	114.9930	0.000	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]O[5]2C)(CH3)(H)2	C[5](O[5]C[5,5])2(CCHH)2	C(CC[5]HH)(H)3	C(C[5]O[5]2C)(CH3)(H)2	C[5](O[5]C[5,5])2(CCHH)2{1|C<3>,1|C<4>,2|H<1>}	C(CC[5]HH)(H)3	114.2087	0.818	6	114.2087	0.669	6	114.2358	0.676	12	114.2358	0.676	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]O[5]2C)(CH3)(H)2	C[5](O[5]C[5])2(CCHH)2	C(CC[5]HH)(H)3	C(C[5]O[5]2C)(CH3)(H)2	C[5](O[5]C[5])2(CCHH)2{1|C<4>,3|H<1>}	C(CC[5]HH)(H)3	114.2630	0.904	6	114.2630	0.816	6	114.2358	0.676	12	114.2358	0.676	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-2:S[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5]S[5]C)(CCHH)(H)2	C[5](N[5]N[5])(S[5]C[5])(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5]S[5]C)(CCHH)(H)2	C[5](N[5]N[5])(S[5]C[5])(CCHH)2{1|N<2>}	C(CC[5]HH)(CCHH)(H)2	114.3800	0.000	1	114.3800	0.000	1	115.4010	2.085	2	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-2:S[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5]S[5]C)(CCHH)(H)2	C[5](N[5]N[5])(S[5]C[5])(CCHH)2	C(CC[5]HH)(CHHO)(H)2	C(C[5]N[5]S[5]C)(CCHH)(H)2	C[5](N[5]N[5])(S[5]C[5])(CCHH)2{1|N<2>}	C(CC[5]HH)(CHHO)(H)2	116.4220	0.000	1	116.4220	0.000	1	115.4010	2.085	2	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]O[5]2C)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)2	C(CC[5]HH)(CH3)(H)2	C(C[5]O[5]2C)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)2{4|H<1>}	C(CC[5]HH)(CH3)(H)2	115.7370	0.195	2	115.7370	0.038	2	114.9565	0.992	4	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]O[5]2C)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)2	C(CC[5]HH)(CHHO)(H)2	C(C[5]O[5]2C)(CCHH)(H)2	C[5](O[5]C[5])2(CCHH)2{4|H<1>}	C(CC[5]HH)(CHHO)(H)2	114.1760	0.707	2	114.1760	0.500	2	114.9565	0.992	4	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]O[5]2C)(CC[5]HH)(H)2	C[5](O[5]C[5])2(CCHH)2	C(C[5]C[5,5]O[5]H)(CC[5]HH)(H)2	C(C[5]O[5]2C)(CC[5]HH)(H)2	C[5](O[5]C[5])2(CCHH)2{4|H<1>}	C(C[5]C[5,5]O[5]H)(CC[5]HH)(H)2	113.5550	0.000	1	113.5550	0.000	1	113.5550	0.000	1	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]O[5]2C)(CC[6]HH)(H)2	C[5](O[5]C[5])2(CCHH)(CH3)	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C(C[5]O[5]2C)(CC[6]HH)(H)2	C[5](O[5]C[5])2(CCHH)(CH3){4|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	115.8770	0.000	1	115.8770	0.000	1	114.2773	2.074	3	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]O[5]2C)(CC[6]HH)(H)2	C[5](O[5]C[5])2(CCHH)(CH3)	C(C[6]C[6]N[6]H)(CC[5]HH)(H)2	C(C[5]O[5]2C)(CC[6]HH)(H)2	C[5](O[5]C[5])2(CCHH)(CH3){4|H<1>}	C(C[6]C[6]N[6]H)(CC[5]HH)(H)2	113.4775	0.556	2	113.4775	0.310	2	114.2773	2.074	3	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	S[5]-2:S[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]S[5]2C)(CCHH)(H)2	C[5](S[5]C[5,6a])2(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]S[5]2C)(CCHH)(H)2	C[5](S[5]C[5,6a])2(CCHH)2{2|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.0457	0.826	4	116.0457	0.683	4	116.0457	0.683	4	115.0856	1.501	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:C-4:O-2:H-1:	C(C[5]O[5]2C)(CCHO)(H)2	C[5](O[5]C[5])2(CCHH)2	C(CC[5]HH)(CCCH)(OH)(H)	C(C[5]O[5]2C)(CCHO)(H)2	C[5](O[5]C[5])2(CCHH)2{4|H<1>}	C(CC[5]HH)(CCCH)(OH)(H)	115.4460	0.000	1	115.4460	0.000	1	115.4460	0.000	1	115.9180	0.446	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[3]-4:C-4:O-2:H-1:	C(C[5]O[5]2C)(CC[3]HO)(H)2	C[5](O[5]C[5])2(CCHH)(CH3)	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	C(C[5]O[5]2C)(CC[3]HO)(H)2	C[5](O[5]C[5])2(CCHH)(CH3){4|H<1>}	C(C[3]C[3]2H)(CC[5]HH)(OC)(H)	116.3900	0.000	1	116.3900	0.000	1	116.3900	0.000	1	115.9180	0.446	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:2:4:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[5]O[5]2C)(CCCH)(H)2	C[5](O[5]C[5,6a])2(CCHH)2	C(CC[5]HH)(CH3)2(H)	C(C[5]O[5]2C)(CCCH)(H)2	C[5](O[5]C[5,6a])2(CCHH)2{2|C<3>}	C(CC[5]HH)(CH3)2(H)	116.8705	0.969	2	116.8705	0.940	2	116.8705	0.940	2	116.8705	0.940	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	2:4:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	O[5]-2:C-4:C[5]-3:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](O[5]C[5,6])(CC[5,5]HH)(C[5]C[5]C)(CCHH)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](O[5]C[5,6])(CC[5,5]HH)(C[5]C[5]C)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	115.2970	0.000	1	115.2970	0.000	1	115.2970	0.000	1	115.2970	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:O-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]O[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[6])(CCHH)	C(CC[5]HH)(CC[6]HH)(H)2	C(C[5]C[5,6a]O[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(OC[6])(CCHH){2|C<3>,3|H<1>}	C(CC[5]HH)(CC[6]HH)(H)2	114.4120	0.000	1	114.4120	0.000	1	114.4120	0.000	1	114.3738	1.331	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:O[5]-2:O[5]-2:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5a]O[5]2)(CC[5]HH)(H)2	C[5](C[5a]C[5a]S[5a])(O[5]C[5])2(CCHH)	C(C[5]C[5a]O[5]2)(CC[5]HH)(H)2	C(C[5]C[5a]O[5]2)(CC[5]HH)(H)2	C[5](C[5a]C[5a]S[5a])(O[5]C[5])2(CCHH){2|C<3>,5|H<1>}	C(C[5]C[5a]O[5]2)(CC[5]HH)(H)2	113.5680	0.468	2	113.5680	0.219	2	113.5680	0.219	2	114.3738	1.331	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:O[5]-2:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[6a]O[5]2)(CCHH)(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CCHH)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[6a]O[5]2)(CCHH)(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CCHH){1|H<1>,1|N<2>,1|O<2>,2|C<3>,2|C<4>}	C(CC[5]HH)(CHHO)(H)2	115.9470	0.000	1	115.9470	0.000	1	115.9470	0.000	1	114.3738	1.331	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	N[5]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CN[5]HH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H)	C(N[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CN[5]HH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>}	C(N[5]C[5]2)(CC[5]HH)(H)2	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	3:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[5]C[5,6a]O[5]H)(CC[6a]HO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]O[5]H)(CC[6a]HO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	114.6140	0.000	1	114.6140	0.000	1	114.6140	0.000	1	114.6140	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	3:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:N-3:H-1:	C(C[5]C[5,6a]O[5]H)(CC[6a]HN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	C(C[5]C[5,6a]O[5]H)(CC[6a]HN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	116.2730	0.000	1	116.2730	0.000	1	116.2730	0.000	1	116.2730	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H){1|H<1>,1|O<2>,3|C<3>}	C(CC[5]HH)(H)3	112.8820	0.323	3	112.8820	0.104	3	113.2496	0.191	8	113.2496	0.191	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|Cl<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(H)3	113.4670	0.000	1	113.4050	0.131	4	113.2496	0.191	8	113.2496	0.191	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(H)3	113.3843	0.441	3	113.4050	0.131	4	113.2496	0.191	8	113.2496	0.191	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5a,6a]C[5,6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]O[5]H)(CH3)(H)2	C[5](C[5,6a]C[5a,6a]C[5,6a])(O[5]C[5])(CCHH)(H){2|H<1>,3|C<3>}	C(CC[5]HH)(H)3	113.7310	0.000	1	113.7310	0.000	1	113.2496	0.191	8	113.2496	0.191	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CHHO)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5,6a]O[5]H)(CHHO)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(O[5]C[5])(CCHH)(H){1|O<1>,1|O<2>,2|C<3>}	C(CC[5]HH)(OC)(H)2	112.4750	0.000	1	112.4750	0.000	1	112.4750	0.000	1	112.4750	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:C-3:F-1:F-1:	C(C[5]C[5,6a]O[5]H)(CCFF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]O[5]H)(CCFF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(COO)(F)2	114.0920	0.000	1	114.0920	0.000	1	114.0920	0.000	1	113.5603	2.650	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]O[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CCO)(H)2	114.8560	0.000	1	114.8560	0.000	1	114.8560	0.000	1	113.5603	2.650	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]O)(N[5]C[5])(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]O)(N[5]C[5])(CCHH)(H){1|O<1>}	C(CC[5]HH)(COO)(H)2	111.7330	0.000	1	111.7330	0.000	1	111.7330	0.000	1	113.5603	2.650	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5]O[5]H)(CCHH)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5]O[5]H)(CCHH)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	113.6230	0.000	1	113.6230	0.000	1	113.6230	0.000	1	113.6230	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(CCHO)(OC)(H)	113.6500	0.000	1	113.6500	0.000	1	113.6500	0.000	1	113.6500	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCCO)(CH3)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CCCO)(CH3)(H)	117.2270	0.000	1	117.2270	0.000	1	117.2270	0.000	1	116.3200	1.645	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	115.4130	0.000	1	115.4130	0.000	1	115.4130	0.000	1	116.3200	1.645	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:2:	3:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C[5,6]-3:C-4:C-4:H-1:	C(C[5]C[5]O[5]O)(CC[5,6]CH)(H)2	C[5](C[5]C[5]C)(O[5]O[5])(CCHH)(OH)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]O)(CC[5,6]CH)(H)2	C[5](C[5]C[5]C)(O[5]O[5])(CCHH)(OH){2|C<4>}	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	114.0790	0.000	1	114.0790	0.000	1	114.0790	0.000	1	114.0790	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:2:	4:4:1:1:	C[5]-4:C-4:F-1:F-1:	C[5]-3:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(F)2	C[5](C[5]C[5]C)(O[5]C[5])(CCFF)(OH)	C(CC[5]FF)(CCHH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(F)2	C[5](C[5]C[5]C)(O[5]C[5])(CCFF)(OH){1|O<2>,2|C<3>}	C(CC[5]FF)(CCHH)(H)2	121.3525	0.428	2	121.3525	0.183	2	121.3525	0.183	2	118.8190	19.347	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OC)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OC){1|C<3>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	113.7520	0.000	1	113.7520	0.000	1	113.7520	0.000	1	118.8190	19.347	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:2:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C[3,5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(OC)	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(OC){1|C<4>,1|O<1>}	C(C[3,5]C[3,5]2O[3])(CC[5]HH)(CH3)(H)	115.1020	0.000	1	115.1020	0.000	1	116.1740	2.298	2	116.1740	2.298	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:2:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C[3,5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OH)	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]O)(CC[3,5]CH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(OH){1|C<4>,1|O<1>}	C(C[3,5]C[3,5,6]C[3]C[5])(CC[5]HH)(CH3)(H)	117.2460	0.000	1	117.2460	0.000	1	116.1740	2.298	2	116.1740	2.298	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:2:	4:4:4:3:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C-4:C-4:C-4:C-3:	C(C[5]C[5]O[5]O)(CC3)(H)2	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHH)(OH)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5]O[5]O)(CC3)(H)2	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHH)(OH){1|H<1>,3|C<4>}	C(CC[5]HH)(CCHH)(CH3)(CCO)	116.7020	0.000	1	116.7020	0.000	1	116.7020	0.000	1	116.7020	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:3:	3:4:4:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:S[5]-2:C-4:C-3:	C[6a]-3:C-4:C-4:H-1:	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH)	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH){1|N<3>}	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	118.4060	0.000	1	118.4060	0.000	1	118.4060	0.000	1	118.4060	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	3:4:4:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:S[5]-2:C-4:C-4:	C[6a]-3:C-4:C-4:H-1:	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	C(C[5]N[5]S[5]C)(CC[6a]CH)(H)2	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3){1|N<3>}	C(C[6a]C[6a]2)(CC[5]HH)(CH3)(H)	117.0960	0.000	1	117.0960	0.000	1	117.0960	0.000	1	117.0960	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]I[5,5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]I[5,5])(CCFF)2{1|H<1>,1|O<2>,2|C<3>}	C(CC[5]FF)(F)3	117.6485	2.952	4	117.6485	8.714	4	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]S[5,5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]S[5,5])(CCFF)2{1|H<1>,1|O<2>,2|C<3>}	C(CC[5]FF)(F)3	115.8840	1.220	2	115.8840	1.490	2	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]Se[5,5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,5,6a]C[6a])(O[5]Se[5,5])(CCFF)2{1|H<1>,1|O<2>,2|C<3>}	C(CC[5]FF)(F)3	116.3317	0.671	4	116.3317	0.450	4	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[5]FF)(F)3	119.1559	1.411	8	119.1752	2.715	12	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|H<1>,2|O<2>,3|C<3>}	C(CC[5]FF)(F)3	119.2138	2.304	4	119.1752	2.715	12	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[5]FF)(F)3	119.5684	1.956	8	119.1945	3.132	44	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2{1|H<1>,1|O<2>,4|C<3>}	C(CC[5]FF)(F)3	119.1114	1.744	36	119.1945	3.132	44	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]S[5])(CCFF)2{1|H<1>,2|C<3>}	C(CC[5]FF)(F)3	116.2963	0.672	4	116.2963	0.452	4	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Se[5])(CCFF)2	C(CC[5]FF)(F)3	C(C[5]C[5,6a]O[5]C)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]Se[5])(CCFF)2{1|H<1>,2|C<3>}	C(CC[5]FF)(F)3	116.1387	0.879	4	116.1387	0.773	4	118.5417	4.121	74	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(F)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CCFH)(CH3)	C(CC[5]FH)(H)3	C(C[5]C[5]O[5]C)(CH3)(F)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CCFH)(CH3){1|C<3>,1|O<1>}	C(CC[5]FH)(H)3	116.1475	0.938	2	116.1475	0.880	2	116.1475	0.880	2	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]O[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]O[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)2{1|H<1>,3|C<3>}	C(CC[5]HH)(H)3	114.9585	0.320	2	114.9585	0.103	2	114.9585	0.103	2	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH){2|C<3>}	C(CC[5]HH)(H)3	114.4500	0.000	1	114.4500	0.000	1	115.4370	0.357	6	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)2{1|H<1>,1|O<1>}	C(CC[5]HH)(H)3	114.9500	0.000	1	114.9500	0.000	1	115.4370	0.357	6	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[6a]C[5])(O[5]P[5])(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[6a]C[5])(O[5]P[5])(CCHH)2{1|S<1>,4|C<3>}	C(CC[5]HH)(H)3	115.8055	0.097	4	115.8055	0.009	4	115.4370	0.357	6	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2C)(CH3)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]N[5]2C)(CH3)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH)(CH3){1|S<1>,2|C<3>}	C(CC[5]HH)(H)3	114.4480	0.000	1	114.4480	0.000	1	114.4480	0.000	1	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]C)(CH3)(H)2	C[5](N[5]C[6a]C[5])(O[5]C[5])(CCHH)(CCl3)	C(CC[5]HH)(H)3	C(C[5]N[5]O[5]C)(CH3)(H)2	C[5](N[5]C[6a]C[5])(O[5]C[5])(CCHH)(CCl3){2|C<3>,4|H<1>}	C(CC[5]HH)(H)3	111.3160	0.000	1	111.3160	0.000	1	111.3160	0.000	1	118.0545	5.261	86	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:C-4:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C(CC[5]FF)(CF3)(F)2	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[5]FF)(CF3)(F)2	120.1119	2.841	8	119.2921	6.892	14	119.0517	6.320	20	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:C-4:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C(CC[5]FF)(CF3)(F)2	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|H<1>,1|I<1>,1|O<2>,3|C<3>}	C(CC[5]FF)(CF3)(F)2	118.1555	2.838	2	119.2921	6.892	14	119.0517	6.320	20	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:C-4:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2	C(CC[5]FF)(CF3)(F)2	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]As[5,5])(CCFF)2{1|H<1>,2|O<2>,3|C<3>}	C(CC[5]FF)(CF3)(F)2	118.2210	2.040	4	119.2921	6.892	14	119.0517	6.320	20	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:C-4:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2	C(CC[5]FF)(CF3)(F)2	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2{1|C<1>,1|H<1>,1|O<2>,3|C<3>}	C(CC[5]FF)(CF3)(F)2	118.0030	1.312	2	118.4908	5.559	6	119.0517	6.320	20	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:C-4:F-1:F-1:	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2	C(CC[5]FF)(CF3)(F)2	C(C[5]C[5,6a]O[5]C)(CCFF)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(CCFF)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C(CC[5]FF)(CF3)(F)2	118.7348	2.907	4	118.4908	5.559	6	119.0517	6.320	20	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5])(CCHH)(CH3){1|C<3>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.7150	0.000	1	114.7150	0.000	1	114.7150	0.000	1	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)2	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)2{1|C<3>,1|C<4>,1|N<3>}	C(CC[5]HH)(CH3)(H)2	115.1370	0.687	2	115.1370	0.472	2	115.5708	0.808	6	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(CH3){1|C<3>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.8270	0.946	2	115.8270	0.895	2	115.5708	0.808	6	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)2{1|C<3>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	115.7485	1.449	2	115.7485	2.099	2	115.5708	0.808	6	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	S-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CHHS)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)2	C(SC[5a]OO)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CHHS)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)2{1|H<1>,1|O<1>}	C(SC[5a]OO)(CC[5]HH)(H)2	112.4080	0.000	1	112.4080	0.000	1	112.4080	0.000	1	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:N[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5]2C)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5]2C)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(N[5]N[5])(CCHH)2{1|S<1>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.8085	1.050	2	114.8085	1.103	2	114.8085	1.103	2	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5]O[5]C)(CCHH)(H)2	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCFF)(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5]O[5]C)(CCHH)(H)2	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCFF)(CCHH){2|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.8370	2.461	2	114.8370	6.055	2	114.7420	3.380	4	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5]O[5]C)(CCHH)(H)2	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCHH)(CFFH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5]O[5]C)(CCHH)(H)2	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCHH)(CFFH){2|C<3>}	C(CC[5]HH)(CCHH)(H)2	113.2240	0.000	1	113.2240	0.000	1	114.7420	3.380	4	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5]O[5]C)(CCHH)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CH3)(H)2	C(C[5]N[5]O[5]C)(CCHH)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(CH3){1|C<4>,3|H<1>}	C(CC[5]HH)(CH3)(H)2	116.0700	0.000	1	116.0700	0.000	1	114.7420	3.380	4	117.3579	8.599	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:2:1:	C[5]-4:C-4:F-1:F-1:	N[5]-3:O[5]-2:C-4:C-4:	C[6]-4:C-4:O-2:H-1:	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCFF)(CCHH)	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	C(C[5]N[5]O[5]C)(CC[6]HO)(F)2	C[5](N[5]C[5,6a]C)(O[5]C[5,6a])(CCFF)(CCHH){2|C<3>}	C(C[6]C[6]2H)(CC[5]FF)(OH)(H)	117.2335	1.474	2	117.2335	2.174	2	117.2335	2.174	2	117.2335	2.174	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]C)(CCCH)(H)2	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]O[5]C)(CCCH)(H)2	C[5](C[5]C[6a]C[5])(O[5]C[5])(CCHH)(CH3){1|H<1>,3|C<3>}	C(CC[5]HH)(CH3)2(H)	118.4860	0.000	1	118.4860	0.000	1	118.4860	0.000	1	116.3653	5.212	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:O[5]-2:C[6]-4:C-4:	C[6]-4:C-4:C-4:H-1:	C(C[5]C[5]C[6]O[5])(CC[6]CH)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[6]C[6]2H)(CCHH)	C(C[6]C[6]O[6]H)(CC[5]HH)(CHHO)(H)	C(C[5]C[5]C[6]O[5])(CC[6]CH)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(C[6]C[6]2H)(CCHH){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6]C[6]O[6]H)(CC[5]HH)(CHHO)(H)	115.3050	1.918	2	115.3050	3.677	2	115.3050	3.677	2	116.3653	5.212	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:2:4:4:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	N[5]-3:S[5]-2:C-4:C-4:	C-4:C-4:C-4:C-4:	C(C[5]N[5]S[5]C)(CC3)(H)2	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3)	C(CC[5a]HH)(CC[5]HH)(CH3)2	C(C[5]N[5]S[5]C)(CC3)(H)2	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3){2|C<3>}	C(CC[5a]HH)(CC[5]HH)(CH3)2	124.5110	0.000	1	124.5110	0.000	1	124.5110	0.000	1	124.5110	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:2:4:	3:4:3:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[6a]-3:O[5]-2:C-4:	C[6a]-3:C-4:N-3:H-1:	C(C[5]C[6a]N[5]O[5])(CC[6a]HN)(H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CC[6a]HN)(H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH){2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a]H)(H)	113.0340	0.000	1	113.0340	0.000	1	113.0340	0.000	1	113.0340	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:2:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:N-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]N)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[5a])(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]N[5]N)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]Zn)(NC[5a])(CCHH){1|H<1>,1|N<2>,2|C<3>}	C(CC[5]HH)(H)3	113.3475	0.712	2	113.3475	0.507	2	113.3475	0.507	2	113.3475	0.507	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:2:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:S-2:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]S)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(CCHH)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]C[5]S)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(SC[6a])(CCHH){1|H<1>,2|C<3>}	C(CC[5]HH)(COO)(H)2	112.4180	0.000	1	112.4180	0.000	1	112.4180	0.000	1	112.4180	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[6a]C[5]O[5])(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[6a]C[5]O[5])(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	117.0830	0.000	1	117.0830	0.000	1	117.0830	0.000	1	117.0830	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:C[5]-3:N[5]-3:C-4:	N[5]-3:C-4:H-1:H-1:	C(C[5]C[5a]C[5]N[5])(CN[5]HH)(H)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH)	C(N[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5a]C[5]N[5])(CN[5]HH)(H)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(N[5]C[5]2)(CC[5]HH)(H)2	116.5190	0.000	1	116.5190	0.000	1	116.5190	0.000	1	116.5190	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	3:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	N[5]-3:C-4:C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CN[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[6a]C[5])(CN[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH){3|H<1>,5|C<3>}	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5a]-3:C[5,6a]-3:C[6a]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,5a]C[5,6a]C[6a])(CF3)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(F)3	C(C[5]C[5,5a]C[5,6a]C[6a])(CF3)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CCHH){3|H<1>,7|C<3>}	C(CC[5]HH)(F)3	116.7450	0.000	1	116.7450	0.000	1	116.7450	0.000	1	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2N[5])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[5]C[5]2)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]2N[5])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[5]C[5]2)(CCHH){1|Pd<4>,1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C(CC[5]HH)(H)3	112.8090	0.187	2	112.4830	0.134	6	112.4830	0.134	6	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2N[5])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[5]C[5]2)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]2N[5])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[5]C[5]2)(CCHH){1|Pd<4>,1|N<3>,3|H<1>,5|C<3>}	C(CC[5]HH)(H)3	112.3200	0.324	4	112.4830	0.134	6	112.4830	0.134	6	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]O)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(H)3	115.0220	0.000	1	115.0220	0.000	1	115.0220	0.000	1	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CH3)(H)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]Zn)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]N)(CH3)(H)2	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]Zn)(CCHH){1|H<1>,3|C<3>}	C(CC[5]HH)(H)3	117.3580	0.000	1	117.3580	0.000	1	117.3580	0.000	1	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){1|H<1>,2|C<4>}	C(CC[5]HH)(H)3	114.9840	0.000	1	114.7295	0.130	2	114.7295	0.130	2	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CC[6a]O)(CCHH){3|C<4>}	C(CC[5]HH)(H)3	114.4750	0.000	1	114.7295	0.130	2	114.7295	0.130	2	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[6a]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]C)(CCHH){1|Ru<8>,3|H<1>,4|C<3>}	C(CC[5]HH)(H)3	114.6860	0.000	1	114.6860	0.000	1	114.6860	0.000	1	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CH3)(H)2	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]C)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[6a]C[5]N[5])(CH3)(H)2	C[5](C[6a]C[6a]2)(C[5]O[5]O)(N[5]C[5]C)(CCHH){3|C<3>,3|H<1>}	C(CC[5]HH)(H)3	113.7520	0.000	1	113.7520	0.000	1	113.7520	0.000	1	113.9938	3.005	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C[5]-3:C-4:	C-4:N-2:H-1:H-1:	C(C[5]C[5,6a]C[5]2)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(C[5]N[5]O)(CCHH)	C(CC[5]HH)(NN)(H)2	C(C[5]C[5,6a]C[5]2)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(C[5]N[5]O)(CCHH){1|Cl<1>,1|C<4>,1|H<1>,1|S<4>,4|C<3>}	C(CC[5]HH)(NN)(H)2	113.6100	0.000	1	113.6100	0.000	1	113.6100	0.000	1	113.6100	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]N)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(NC[6a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[5]HH)(NCH)(H)2	114.8220	0.000	1	114.8220	0.000	1	114.8220	0.000	1	114.4342	1.038	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]N[5a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(CCHH)	C(CC[5]HH)(CC[6a]C)(H)2	C(C[5]C[5,6a]N[5a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(CCHH){2|C<4>,2|H<1>,4|C<3>}	C(CC[5]HH)(CC[6a]C)(H)2	115.7720	0.000	1	115.7720	0.000	1	115.7720	0.000	1	114.4342	1.038	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:C[5]-3:N[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5a]C[5]N[5])(CHHN)(H)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]N)(N[5]C[5,6a]H)(CCHH)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5a]C[5]N[5])(CHHN)(H)2	C[5](C[5a]C[5a]N[5a])(C[5]C[5,6a]N)(N[5]C[5,6a]H)(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5]HH)(NCH)(H)2	116.6850	0.000	1	116.6850	0.000	1	116.6850	0.000	1	114.4342	1.038	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH){1|O<1>,2|C<3>,3|H<1>}	C(CC[5]HH)(CCO)(H)2	113.8791	0.498	8	113.9923	0.332	9	113.9923	0.332	9	114.4342	1.038	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(CCHH){1|O<1>,2|H<1>,3|C<3>}	C(CC[5]HH)(CCO)(H)2	114.8980	0.000	1	113.9923	0.332	9	113.9923	0.332	9	114.4342	1.038	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O[5])(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]2C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]N[5]O[5])(CCHH){1|H<1>,3|C<4>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.0200	0.000	1	115.0200	0.000	1	115.0200	0.000	1	114.9760	1.654	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:N[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2N[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[5]C[5]2)(CCHH)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5,6a]2N[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(N[5]C[5]2)(CCHH){1|Pd<4>,1|N<3>,3|H<1>,5|C<3>}	C(CC[5]HH)(CH3)(H)2	113.8550	0.000	1	113.8550	0.000	1	113.8550	0.000	1	114.9760	1.654	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]C)(CCHH){3|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.6710	0.000	1	116.6710	0.000	1	116.6710	0.000	1	114.9760	1.654	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C[6a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C[5](C[5]C[5,6a]C[5])2(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C[5](C[5]C[5,6a]C[5])2(C[6a]C[6a]2)(CCHH){2|H<1>,8|C<3>}	C(CC[5]HH)(CCHH)(H)2	113.5960	0.000	1	113.5960	0.000	1	113.5960	0.000	1	114.9760	1.654	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5a]-3:C[5]-3:N[5]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5a]C[5]N[5])(CCHH)(H)2	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5a]C[5]N[5])(CCHH)(H)2	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(CCHH){1|H<1>,1|N<3>,4|C<3>}	C(CC[5]HH)(CHHO)(H)2	115.7380	0.000	1	115.7380	0.000	1	115.7380	0.000	1	114.9760	1.654	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:3:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:P-4:P-4:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CHPP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH)	C(CC[5]HH)(PO3)2(H)	C(C[5]C[5,6a]C[6a]C[5])(CHPP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH){3|H<1>,5|C<3>}	C(CC[5]HH)(PO3)2(H)	117.4830	0.000	1	117.4830	0.000	1	117.4830	0.000	1	117.4830	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,6a]2H)(CC[6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6a]2H)(CC[6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	116.0490	0.000	1	116.0490	0.000	1	116.0490	0.000	1	116.0490	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCFF)(H)	C(CC[5]FF)(F)3	C(C[5]C[5,6a]N[5]H)(CF3)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCFF)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]FF)(F)3	117.0060	0.000	1	117.0060	0.000	1	117.0060	0.000	1	114.1847	2.635	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]C[5]H)(CH3)(H)2	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5a]C[5]H)(CH3)(H)2	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[6a]C[5])(CCHH)(H){1|S<4>,5|C<3>}	C(CC[5]HH)(H)3	113.0880	0.000	1	113.0880	0.000	1	113.0880	0.000	1	114.1847	2.635	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(H){1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.0460	0.000	1	115.0460	0.000	1	115.6635	0.763	2	114.1847	2.635	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(H){2|C<4>,3|C<3>}	C(CC[5]HH)(H)3	116.2810	0.000	1	116.2810	0.000	1	115.6635	0.763	2	114.1847	2.635	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(H)3	114.5200	0.000	1	114.5200	0.000	1	113.2482	0.599	5	114.1847	2.635	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(H)3	112.9303	0.354	4	112.9303	0.125	4	113.2482	0.599	5	114.1847	2.635	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6a]2H)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H)	C(CC[5]HH)(OS)(H)2	C(C[5]C[5,6a]2H)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H){2|H<1>,4|C<3>}	C(CC[5]HH)(OS)(H)2	115.5430	0.000	1	115.5430	0.000	1	115.5430	0.000	1	114.2610	2.108	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHS)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(SC)(H)2	C(C[5]C[5]N[5]H)(CHHS)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(SC)(H)2	114.7580	0.000	1	114.1186	2.143	9	114.1186	2.143	9	114.2610	2.108	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHS)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(SC)(H)2	C(C[5]C[5]N[5]H)(CHHS)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){2|C<4>}	C(CC[5]HH)(SC)(H)2	114.0386	1.544	8	114.1186	2.143	9	114.1186	2.143	9	114.2610	2.108	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]2H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]2H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H){2|H<1>,4|C<3>}	C(CC[5]HH)(NCH)(H)2	114.2220	0.168	2	114.2220	0.028	2	114.2220	0.028	2	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:P-3:H-1:H-1:	C(C[5]C[5,6a]2H)(CHHP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H)	C(CC[5]HH)(PC[6a]2)(H)2	C(C[5]C[5,6a]2H)(CHHP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H){2|C<3>,2|H<1>,2|N<2>}	C(CC[5]HH)(PC[6a]2)(H)2	113.1030	0.000	1	113.1030	0.000	1	113.1030	0.000	1	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:Cl-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]Cl)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CCHH)(Cl)	C(CC[5]HH)(NCC)(H)2	C(C[5]C[5,6a]C[5]Cl)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CCHH)(Cl){2|C<4>,4|C<3>}	C(CC[5]HH)(NCC)(H)2	114.3890	0.000	1	114.3890	0.000	1	114.3890	0.000	1	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]F)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(F)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]F)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(F){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(NCH)(H)2	116.3020	0.000	1	116.3020	0.000	1	116.3020	0.000	1	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(NCH)(H)2	112.8280	0.000	1	112.8280	0.000	1	112.8280	0.000	1	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CC[5a]O)(H)2	113.3507	1.181	3	113.3507	1.396	3	112.8572	2.744	6	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(COO)(H)2	112.6080	3.018	2	112.6080	9.108	2	112.8572	2.744	6	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H){1|O<1>}	C(CC[5]HH)(COO)(H)2	111.8750	0.000	1	111.8750	0.000	1	112.8572	2.744	6	113.5174	2.411	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5,6]-3:C-4:H-1:	P-4:C-4:H-1:H-1:	C(C[5]C[5,6]2H)(CHHP)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH)(H)	C(PC[6a]2Ru)(CC[5]HH)(H)2	C(C[5]C[5,6]2H)(CHHP)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH)(H){2|C<3>,2|H<1>,2|N<3>}	C(PC[6a]2Ru)(CC[5]HH)(H)2	115.0340	0.000	1	115.0340	0.000	1	115.0340	0.000	1	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:N-4:H-1:H-1:	C(C[5]C[5,6a]2H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H)	C(CC[5]HH)(NCHH)(H)2	C(C[5]C[5,6a]2H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H){2|H<1>,4|C<3>}	C(CC[5]HH)(NCHH)(H)2	113.0500	0.000	1	113.0500	0.000	1	114.3863	1.696	3	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:N-4:H-1:H-1:	C(C[5]C[5,6a]2H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H)	C(CC[5]HH)(NSn2C)(H)2	C(C[5]C[5,6a]2H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(H){2|H<1>,4|C<3>}	C(CC[5]HH)(NSn2C)(H)2	115.0545	0.845	2	115.0545	0.714	2	114.3863	1.696	3	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]Si)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	113.8710	0.000	1	113.8710	0.000	1	113.8710	0.000	1	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:O-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(O)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(O){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	117.2710	0.000	1	117.2710	0.000	1	117.2710	0.000	1	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	114.7260	0.000	1	114.7260	0.000	1	114.6100	0.027	2	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCl3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(CCl3)(H)2	114.4940	0.000	1	114.4940	0.000	1	114.6100	0.027	2	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C(CC[5]HH)(CCHH)(H)2	112.0780	0.000	1	113.7250	5.425	2	113.7250	5.425	2	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.3720	0.000	1	113.7250	5.425	2	113.7250	5.425	2	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,6]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5,6]N[5]H)(CCHH)(H)2	C[5](N[5,6]C[5,6]C[6])(N[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5,6]N[5]H)(CCHH)(H)2	C[5](N[5,6]C[5,6]C[6])(N[5]N[5]C)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	113.1750	0.000	1	113.1750	0.000	1	113.1750	0.000	1	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5]2H)(CCHH)(H)2	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]N[5]2H)(CCHH)(H)2	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CCHH)(H){4|C<3>}	C(CC[5]HH)(CH3)(H)2	114.3770	0.000	1	114.3770	0.000	1	114.3770	0.000	1	114.4631	1.838	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5,5a]-3:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(CCHH)(H)	C(C[6]C[6]2H)(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(CCHH)(H){1|N<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CC[5]HH)(OH)(H)	114.9530	0.184	2	114.9530	0.034	2	114.9530	0.034	2	114.9530	0.034	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5,6a]N[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)(H)	C(C[5]C[5,6a]N[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H){1|H<1>,1|O<1>,4|C<3>}	C(CC[5]HH)(CH3)(CCH)(H)	116.8130	0.000	1	116.8130	0.000	1	116.8130	0.000	1	116.8130	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:3:2:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-3:O-2:	C(C[5]C[5]N[5]H)(CCCO)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCCH)(COO)(OH)	C(C[5]C[5]N[5]H)(CCCO)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>}	C(CC[5]HH)(CCCH)(COO)(OH)	114.5750	0.000	1	114.5750	0.000	1	114.5750	0.000	1	114.5750	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CCHH)(H){1|O<1>,4|C<3>}	C(CC[5]HH)(CH3)2(H)	114.8000	0.000	1	114.8000	0.000	1	114.8000	0.000	1	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	S-4:S-4:C-4:H-1:	C(C[5]C[5,6a]C[5]F)(CHSS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F)	C(SC[6a]OO)2(CC[5]HH)(H)	C(C[5]C[5,6a]C[5]F)(CHSS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F){1|H<1>,3|C<3>}	C(SC[6a]OO)2(CC[5]HH)(H)	114.6530	0.000	1	114.6530	0.000	1	114.6530	0.000	1	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5,5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5,5]O)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,1|O<2>}	C(CC[5]HH)(CH3)2(H)	116.2750	0.000	1	116.2750	0.000	1	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>}	C(CC[5]HH)(CH3)2(H)	114.9520	0.000	1	114.9520	0.000	1	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]HH)(CH3)2(H)	116.4130	0.000	1	116.4130	0.000	1	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]HH)(CH3)2(H)	115.4090	0.000	1	115.4090	0.000	1	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H){1|H<1>,1|S<1>}	C(CC[5]HH)(CH3)2(H)	115.2135	0.098	2	115.2135	0.010	2	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|H<1>,1|N<2>}	C(CC[5]HH)(CH3)2(H)	113.8110	0.000	1	114.5295	1.032	2	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|N<2>}	C(CC[5]HH)(CH3)2(H)	115.2480	0.000	1	114.5295	1.032	2	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CH3)2(H)	115.9450	0.000	1	115.9450	0.000	1	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]S[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]S[5]O)(N[5]C[5]H)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CH3)2(H)	114.3725	1.767	2	114.3725	3.123	2	115.2023	0.972	11	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	N[5,5,6]-3:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]N[5,5,6]C[5]H)(CCCH)(H)2	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]N[5,5,6]C[5]H)(CCCH)(H)2	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]N[5]O)(CCHH)(H){1|C<3>,1|O<1>,1|S<2>,2|C<4>}	C(CC[5]HH)(CH3)2(H)	116.3620	0.000	1	116.3620	0.000	1	116.3620	0.000	1	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](N[5]C[5]Br)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](N[5]C[5]Br)(C[5]N[5]O)(CCHH)(H){1|Br<1>,1|O<1>}	C(CC[5]HH)(CH3)2(H)	116.7500	0.000	1	116.7500	0.000	1	116.7500	0.000	1	115.3193	0.980	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	3:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	N[5]-3:C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CN[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CCHH)(OH)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[5]O)(CN[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CCHH)(OH){1|H<1>,4|C<3>}	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	115.0750	0.000	1	115.0750	0.000	1	115.0750	0.000	1	115.0750	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(CC[5]HH)(H)3	114.6710	0.000	1	114.6710	0.000	1	114.6710	0.000	1	115.2325	0.631	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]O)(CH3)(H)2	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]O)(CH3)(H)2	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>}	C(CC[5]HH)(H)3	115.7940	0.000	1	115.7940	0.000	1	115.7940	0.000	1	115.2325	0.631	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:2:1:1:	C[5]-4:C-4:Br-1:Br-1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH)	C(CC[5]Br2)(OC)(H)2	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]Br2)(OC)(H)2	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	115.4990	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(CC[5]HH)(CCO)(H)2	115.8355	0.885	2	115.8355	0.783	2	115.8355	0.783	2	115.2693	0.817	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(CCHH)(OH)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5])(CCHH)(OH){1|H<1>,1|N<3>,3|C<3>}	C(CC[5]HH)(NCH)(H)2	114.4480	0.000	1	114.4480	0.000	1	114.7970	1.351	3	115.2693	0.817	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(OH)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]N)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(NCH)(H)2	113.8490	0.000	1	113.8490	0.000	1	114.7970	1.351	3	115.2693	0.817	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CCHH)(OH)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5a]N[5])(CCHH)(OH){2|H<1>,4|C<3>}	C(CC[5]HH)(NCH)(H)2	116.0940	0.000	1	116.0940	0.000	1	114.7970	1.351	3	115.2693	0.817	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]N[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(OH)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]N[5]O)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(OH){1|H<1>,1|O<1>,4|C<3>}	C(CC[5]HH)(NCH)(H)2	115.5940	0.000	1	115.5940	0.000	1	115.5940	0.000	1	115.2693	0.817	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]O)(CHHN)(H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH)	C(CC[5]HH)(NC[6a]C)(H)2	C(C[5]C[5]N[5]O)(CHHN)(H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH){2|C<3>}	C(CC[5]HH)(NC[6a]C)(H)2	115.2290	0.000	1	115.2290	0.000	1	115.2290	0.000	1	115.2693	0.817	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5,6a]C[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(CC[5]HH)(CH3)(H)2	115.4760	0.000	1	115.4760	0.000	1	115.4760	0.000	1	115.8590	2.633	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.4620	0.000	1	114.4620	0.000	1	116.0505	5.047	2	115.8590	2.633	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH)	C(CC[5]HH)(CHHN)(H)2	C(C[5]C[5,6a]N[5]O)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CHHN)(H)2	117.6390	0.000	1	117.6390	0.000	1	116.0505	5.047	2	115.8590	2.633	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]O)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]O)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC){2|C<3>}	C(CC[5]HH)(CH3)2(H)	118.7920	0.000	1	118.7920	0.000	1	118.8783	0.172	3	118.8783	0.172	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:2:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]O)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]O)(CCCH)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH){2|C<3>}	C(CC[5]HH)(CH3)2(H)	118.9215	0.578	2	118.9215	0.334	2	118.8783	0.172	3	118.8783	0.172	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:3:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]N)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(H)3	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	114.6657	1.364	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:3:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO){1|C<4>,1|O<1>}	C(CC[5]HH)(H)3	114.1340	0.000	1	114.1340	0.000	1	114.1340	0.000	1	114.6657	1.364	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:3:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH){1|C<4>,1|O<1>,3|C<3>}	C(CC[5]HH)(H)3	116.0050	0.000	1	116.0050	0.000	1	116.0050	0.000	1	114.6657	1.364	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(COO){2|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	113.0205	1.033	2	113.0205	1.067	2	113.0205	1.067	2	113.2070	0.638	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:N-4:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	C(CC[5]HH)(NCHH)(H)2	C(C[5]C[5,6a]C[5]N)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){2|C<3>,2|C<4>}	C(CC[5]HH)(NCHH)(H)2	113.5800	0.000	1	113.5800	0.000	1	113.5800	0.000	1	113.2070	0.638	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:3:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6a]C[5]N)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,6a]C[5]N)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NHS){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)2(H)	116.5920	0.000	1	116.5920	0.000	1	116.5920	0.000	1	116.5920	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	3:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	N[5]-3:C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CN[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]C[5,6a]C[5]C)(CN[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH){1|H<1>,2|C<3>}	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	114.2530	0.000	1	114.2530	0.000	1	114.2530	0.000	1	114.2530	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5a]-3:C[5,5a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]2C)(CH3)(H)2	C[5](C[5,5a]C[5,5a]C[5a])2(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,5a]2C)(CH3)(H)2	C[5](C[5,5a]C[5,5a]C[5a])2(CCHH)2{2|C<3>,2|H<1>,2|S<2>}	C(CC[5]HH)(H)3	115.7570	0.811	6	115.7570	0.658	6	115.7570	0.658	6	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5,6]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]2C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]2C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])2(CCHH)2{2|C<3>,2|H<1>,2|N<3>}	C(CC[5]HH)(H)3	115.8890	1.205	2	115.8890	1.452	2	115.8890	1.452	2	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCHH)2{1|C<4>,1|H<1>,4|C<3>}	C(CC[5]HH)(H)3	114.5587	0.451	3	114.3685	0.162	19	114.9751	0.671	87	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCHH)2{1|H<1>,5|C<3>}	C(CC[5]HH)(H)3	114.3328	0.398	16	114.3685	0.162	19	114.9751	0.671	87	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(H)3	115.2798	0.831	57	115.2798	0.691	57	114.9751	0.671	87	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH){2|H<1>,4|C<3>}	C(CC[5]HH)(H)3	114.5940	0.000	1	114.5940	0.000	1	114.9751	0.671	87	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]2C)(CH3)(H)2	C[5](C[5,6a]C[5a,6a]C[5,6a])(C[5,6a]C[5,6a]C[6a])(CCHH)2{1|H<1>,5|C<3>}	C(CC[5]HH)(H)3	114.4293	0.280	10	114.4293	0.078	10	114.9751	0.671	87	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:Br-1:Br-1:Br-1:	C(C[5]C[5,6a]C[5]C)(CBr3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3)	C(CC[5]HH)(Br)3	C(C[5]C[5,6a]C[5]C)(CBr3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(Br)3	121.3520	0.000	1	121.3520	0.000	1	121.3520	0.000	1	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]N[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCHH)2{1|H<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.0070	1.175	4	115.0070	1.381	4	115.0070	1.381	4	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5,5]O)(C[5]N[5]O)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.0670	1.001	4	115.0670	1.001	4	114.2155	2.015	14	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.9950	0.000	1	115.9950	0.000	1	114.2155	2.015	14	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]O)(C[5]N[5]C)(CCHH)2{1|Fe<5>,1|C<3>}	C(CC[5]HH)(H)3	114.5485	0.141	4	114.5485	0.020	4	114.2155	2.015	14	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCHH)2{1|C<4>,1|H<1>,3|C<3>}	C(CC[5]HH)(H)3	115.2270	0.000	1	115.2270	0.000	1	114.2155	2.015	14	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCHH)(CH3){1|C<3>}	C(CC[5]HH)(H)3	112.3333	0.689	4	112.3333	0.474	4	114.2155	2.015	14	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]C)(N[5]C[5]S)(CCHH)2{1|C<4>,3|H<1>}	C(CC[5]HH)(H)3	116.7387	0.941	4	116.7387	0.886	4	116.4968	0.957	5	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2{1|C<4>,1|H<1>}	C(CC[5]HH)(H)3	115.5290	0.000	1	115.5290	0.000	1	116.4968	0.957	5	115.0591	1.368	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CHHO)(H)2	C[5](C[5,6]C[5,6,6]C[6])(C[5]O[5]O)(CCHH)2	C(CC[5]HH)(OSi)(H)2	C(C[5]C[5,6]C[5]C)(CHHO)(H)2	C[5](C[5,6]C[5,6,6]C[6])(C[5]O[5]O)(CCHH)2{1|H<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(OSi)(H)2	113.3150	0.000	1	113.3150	0.000	1	113.3150	0.000	1	114.3019	1.370	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(CN)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(CN)(H)2	114.4982	1.847	4	114.4982	3.413	4	114.4982	3.413	4	114.3019	1.370	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6a]2C)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(OH)(H)2	C(C[5]C[5,6a]2C)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(OH)(H)2	114.3495	0.405	2	114.3495	0.164	2	114.3495	0.164	2	114.3019	1.370	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH)	C(CC[5]HH)(OSi)(H)2	C(C[5]C[5,6a]C[5]C)(CHHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(OSi)(H)2	113.7360	0.000	2	113.7360	0.000	2	113.7360	0.000	2	114.3019	1.370	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:S-2:H-1:H-1:	C(C[5]C[5]N[5]C)(CHHS)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(SC)(H)2	C(C[5]C[5]N[5]C)(CHHS)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(CH3){2|C<4>}	C(CC[5]HH)(SC)(H)2	114.3070	0.000	1	114.3070	0.000	1	114.3070	0.000	1	114.3019	1.370	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,6]-3:C[6a]-3:C[5]-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]N[5,6]C[6a]C[5])(CHHO)(H)2	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]O[5]HH)(CCHH)	C(CC[5]HH)(OC)(H)2	C(C[5]N[5,6]C[6a]C[5])(CHHO)(H)2	C[5](N[5,6]C[5,6]S[6])(C[6a]C[6a]2)(C[5]O[5]HH)(CCHH){1|O<2>,2|H<1>,2|O<1>,4|C<3>}	C(CC[5]HH)(OC)(H)2	115.5350	0.000	1	115.5350	0.000	1	115.5350	0.000	1	114.3019	1.370	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(COO)(H)2	114.0911	0.395	7	114.0911	0.156	7	114.0911	0.156	7	115.0922	3.089	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:C-4:	C-4:C-3:F-1:F-1:	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(CCHH)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5,6a]2C[5])(CCFF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2C)(CCHH){2|H<1>,8|C<3>}	C(CC[5]HH)(COO)(F)2	118.6690	0.198	2	118.6690	0.039	2	118.6690	0.039	2	115.0922	3.089	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)(CH3)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)(CH3){1|O<1>,1|O<2>,2|C<3>}	C(CC[5]HH)(CCO)(H)2	114.9010	0.000	1	114.9010	0.000	1	114.9010	0.000	1	115.0922	3.089	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH)	C(CC[5]HH)(NCS)(H)2	C(C[5]C[5,6a]C[5]C)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(NCS)(H)2	114.6880	0.000	1	114.6880	0.000	1	114.6880	0.000	1	115.0922	3.089	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCHH)2	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCHH)2{1|H<1>,2|C<3>}	C(CC[5]HH)(CC[6a]O)(H)2	115.5410	0.000	1	115.5410	0.000	1	115.5410	0.000	1	115.0922	3.089	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5a]C[5,6a]C)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5a]C[5,6a]C)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CCHH)2{1|H<1>,1|O<2>,1|S<2>,3|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.7113	0.776	4	115.9175	0.479	11	115.6785	0.781	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5a]C[5,6a]C)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5a]C[5,6a]C)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CCHH)2{1|S<2>,2|H<1>,3|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.0353	0.674	7	115.9175	0.479	11	115.6785	0.781	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5a]C[5,6a]C)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5a]C[5,6a]C)(CCHH)(H)2	C[5](C[5,5a]C[5,5a]S[5a])(C[5,6a]C[5,6a]C[6a])(CCHH)2{1|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.0215	1.123	4	115.0215	1.260	4	115.6785	0.781	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCHH)2{1|H<1>,5|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.8641	0.803	8	114.8641	0.645	8	115.5891	1.010	95	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(CH3)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(CH3){2|H<1>,4|C<3>}	C(CC[5]HH)(CHHO)(H)2	115.1030	0.000	1	115.1030	0.000	1	115.5891	1.010	95	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.6893	0.969	71	115.6893	0.939	71	115.5891	1.010	95	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(CH3)(H)2	115.7730	1.041	13	115.7730	1.084	13	115.5891	1.010	95	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]2C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CCHH){2|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	113.9800	0.981	2	113.9800	0.963	2	115.5891	1.010	95	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]2C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2H)(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]2C[5])(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(C[5]C[5,6a]2H)(CCHH){2|H<1>,8|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.5990	0.000	1	114.5990	0.000	1	114.5990	0.000	1	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)(H)2	115.4575	1.076	2	115.4575	1.157	2	114.1937	2.538	4	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)2	C(CC[5]HH)(CCFF)(H)2	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)2{1|H<1>,2|C<3>}	C(CC[5]HH)(CCFF)(H)2	112.9300	0.263	2	112.9300	0.069	2	114.1937	2.538	4	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3)	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	114.0280	0.000	1	114.0280	0.000	1	114.0280	0.000	1	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	Se-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CSeHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3)	C(SeC[6a]OO)(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5]C)(CSeHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3){1|H<1>,3|C<3>}	C(SeC[6a]OO)(CC[5]HH)(H)2	113.7322	1.603	8	113.7322	2.569	8	113.7322	2.569	8	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6a]N[5]C)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)2	C(C[5]O[5]2H)(CC[5]HH)(H)2	C(C[5]C[5,6a]N[5]C)(CC[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)2{1|H<1>,2|C<3>,2|O<1>}	C(C[5]O[5]2H)(CC[5]HH)(H)2	112.9060	0.000	1	112.9060	0.000	1	112.9060	0.000	1	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCHH)2	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCHH)2{1|H<1>,2|C<3>}	C(CC[5]HH)(CHHO)(H)2	116.6570	0.000	1	116.6570	0.000	1	115.5180	2.595	2	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]N[5]O)2(CCCH)(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]N[5]O)2(CCCH)(CCHH){2|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.3790	0.000	1	114.3790	0.000	1	115.5180	2.595	2	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]C)2(CCHH)(CH3)	C(C[6]C[6]2C)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]C)2(CCHH)(CH3){1|O<1>,1|O<2>}	C(C[6]C[6]2C)(CC[5]HH)(H)2	115.4680	0.000	1	115.4680	0.000	1	115.4680	0.000	1	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(CH3){1|C<4>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	116.5240	0.000	1	116.5240	0.000	1	116.8226	1.331	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2{1|C<4>,1|N<2>}	C(CC[5]HH)(CCHH)(H)2	118.8640	1.755	2	116.9741	1.519	12	116.8226	1.331	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2{1|C<4>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	116.7695	0.681	8	116.9741	1.519	12	116.8226	1.331	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)2{1|H<1>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	115.9025	0.780	2	116.9741	1.519	12	116.8226	1.331	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]S)(N[5]C[5]H)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]N[5]S)(N[5]C[5]H)(CCHH)2{1|H<1>,1|S<1>}	C(CC[5]HH)(CCHH)(H)2	116.0630	0.634	2	116.0630	0.401	2	116.8226	1.331	15	115.5465	1.559	143	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:N-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3)	C(CC[5]HH)(CHHO)(NCS)(H)	C(C[5]C[5,6a]C[5]C)(CCHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CHHO)(NCS)(H)	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6a]2C)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(CCHH)2(H)	C(C[5]C[5,6a]2C)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)2(H)	117.0955	0.170	2	117.0955	0.029	2	117.0955	0.029	2	117.0955	0.029	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:C-4:C-2:	C(C[5]C[5,6a]C[5]C)(CC3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3)	C(CC[5]HH)(CH3)2(CN)	C(C[5]C[5,6a]C[5]C)(CC3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)2(CN)	121.7270	0.000	1	121.7270	0.000	1	121.7270	0.000	1	121.7270	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:3:4:4:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:C-4:C-4:	C(C[5]C[5,6a]C[5]C)(CC3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3)	C(CC[5]HH)(CF3)(CH3)2	C(C[5]C[5,6a]C[5]C)(CC3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CF3)(CH3)2	120.9315	0.402	2	120.9315	0.162	2	120.9315	0.162	2	120.9315	0.162	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:2:4:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[5a]-3:C-4:H-1:H-1:	C(C[5]C[6a]C[5]O[5])(CC[5a]HH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[6a]C[5]O[5])(CC[5a]HH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<1>,3|C<3>,3|H<1>}	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	117.7730	0.000	1	117.7730	0.000	1	117.7730	0.000	1	117.7730	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:2:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O[5])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(O[5]C[5])(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]O[5])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]H)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(CC[5]HH)(H)3	114.3510	0.000	1	114.3510	0.000	1	114.3510	0.000	1	115.0505	0.979	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:2:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C-4:F-1:F-1:H-1:	C(C[5]C[6a]C[5]O[5])(CFFH)(H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(O[5]C[5])(CCHH)	C(CC[5]HH)(F)2(H)	C(C[5]C[6a]C[5]O[5])(CFFH)(H)2	C[5](C[6a]C[6a]2)(C[5]N[5]HH)(O[5]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	C(CC[5]HH)(F)2(H)	115.7500	0.000	1	115.7500	0.000	1	115.7500	0.000	1	115.0505	0.979	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH){1|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.3310	0.000	1	114.3310	0.000	1	113.6795	0.849	2	113.6795	0.849	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH){1|C<3>}	C(CC[5]HH)(CH3)(H)2	113.0280	0.000	1	113.0280	0.000	1	113.6795	0.849	2	113.6795	0.849	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5]-4:C-4:Br-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CBrCH)	C(CC[5]BrH)(H)3	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CBrCH){2|C<3>,6|H<1>}	C(CC[5]BrH)(H)3	117.1240	0.000	1	117.1240	0.000	1	117.1240	0.000	1	116.1476	6.514	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5]-4:C-4:Br-1:H-1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH)	C(CC[5]BrH)(H)3	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH){2|C<3>,6|H<1>}	C(CC[5]BrH)(H)3	113.1830	0.000	1	113.1830	0.000	1	113.1830	0.000	1	116.1476	6.514	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]2)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]2)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(CC[5]HH)(H)3	113.6620	0.000	1	113.6620	0.000	1	113.6620	0.000	1	116.1476	6.514	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[6a]C[5]N[5])(CF3)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH)	C(CC[5]HH)(F)3	C(C[5]C[6a]C[5]N[5])(CF3)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CCHH){2|C<3>,2|C<4>,4|H<1>}	C(CC[5]HH)(F)3	118.3845	0.357	2	118.3845	0.128	2	118.3845	0.128	2	116.1476	6.514	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:3:4:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C-4:C-4:N-3:H-1:	C(C[5]C[5,6a]C[5]2)(CCHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C(CC[5]HH)(CHHO)(NCS)(H)	C(C[5]C[5,6a]C[5]2)(CCHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(CC[5]HH)(CHHO)(NCS)(H)	115.8710	1.281	2	115.8710	1.642	2	115.8710	1.642	2	116.7627	3.206	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:3:4:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C-4:C-4:C-3:H-1:	C(C[5]C[6a]C[5]2)(CCCH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CCHH)	C(CC[5]HH)(CH3)(CCH)(H)	C(C[5]C[6a]C[5]2)(CCCH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CCHH){2|C<3>,6|H<1>}	C(CC[5]HH)(CH3)(CCH)(H)	118.5460	0.000	1	118.5460	0.000	1	118.5460	0.000	1	116.7627	3.206	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,5a]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,5a]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,5a]N[5,5a]N[5a])(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	113.6890	0.000	1	113.6890	0.000	1	113.6890	0.000	1	114.2078	1.784	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(CCHH)(H){1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	112.0530	0.000	1	112.0530	0.000	1	112.0530	0.000	1	114.2078	1.784	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CC[6a]HH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5,5]C[5]H)(CC[6a]HH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<4>,2|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.3075	0.139	2	114.3075	0.019	2	114.3075	0.019	2	114.2078	1.784	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CC[6a]HH)(H)2	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]N[5,6]C[5]H)(CC[6a]HH)(H)2	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	115.4450	0.953	2	115.4450	0.909	2	115.4450	0.909	2	114.2078	1.784	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]C[5]H)(CF3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(F)3	C(C[5]C[5,6a]C[5]H)(CF3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(F)3	113.8890	0.000	1	113.8890	0.000	1	113.8890	0.000	1	113.0795	1.460	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(H)3	112.0103	1.299	3	112.0103	1.689	3	112.0103	1.689	3	113.0795	1.460	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]N[5]H)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]CC)(CCHH)(H){2|C<3>,3|H<1>}	C(CC[5]HH)(H)3	111.3990	0.000	1	111.3990	0.000	1	111.3990	0.000	1	113.0795	1.460	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:Br-1:Br-1:H-1:	C(C[5]N[5,5]C[5]H)(CBr2H)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(Br)2(H)	C(C[5]N[5,5]C[5]H)(CBr2H)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(CC[5]HH)(Br)2(H)	113.0530	0.000	1	113.0530	0.000	1	113.0530	0.000	1	113.0795	1.460	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]N[5]H)(CF3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(F)3	C(C[5]C[5]N[5]H)(CF3)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<3>,4|H<1>}	C(CC[5]HH)(F)3	114.3260	0.392	2	114.3260	0.153	2	114.3260	0.153	2	113.0795	1.460	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](N[5]P[5,6]H)(C[5]O[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](N[5]P[5,6]H)(C[5]O[5]HH)(CCHH)(H){2|N<2>}	C(CC[5]HH)(H)3	113.6167	0.308	3	113.6167	0.095	3	113.6167	0.095	3	113.0795	1.460	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CHHO)(H)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5,5]C[5]H)(CHHO)(H)2	C[5](C[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(H){2|H<1>,4|C<3>}	C(CC[5]HH)(OH)(H)2	115.1285	1.170	4	115.1285	1.369	4	115.1285	1.369	4	114.0237	4.972	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:N-2:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(NS)(H)2	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C(CC[5]HH)(NS)(H)2	110.0670	0.000	1	110.0670	0.000	1	110.0670	0.000	1	114.0237	4.972	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHO)(H)2	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]N[5]H)(CHHO)(H)2	C[5](N[5]C[5]N[5])(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|C<3>}	C(CC[5]HH)(OC)(H)2	113.5610	0.000	1	113.5610	0.000	1	113.5610	0.000	1	114.0237	4.972	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CCHH)(H)	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CCHH)(H){1|H<1>,1|N<2>,2|C<3>}	C(CC[5]HH)(CHH)(H)2	107.2180	0.000	1	107.2180	0.000	1	107.2180	0.000	1	112.7413	9.390	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5,6a]C[5]H)(CHHN)(H)2	C[5](C[5,6a]C[5,6a]2)(C[5]C[5]HH)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]HH)(NCH)(H)2	112.7500	0.000	1	112.7500	0.000	1	112.7500	0.000	1	112.7413	9.390	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>}	C(CC[5]HH)(COO)(H)2	114.9730	0.585	2	114.7763	0.792	4	114.7763	0.792	4	112.7413	9.390	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|Ni<4>,1|C<3>,1|C<4>,1|O<1>}	C(CC[5]HH)(COO)(H)2	114.5795	1.371	2	114.7763	0.792	4	114.7763	0.792	4	112.7413	9.390	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]N[5,6a]C[5]H)(CCHH)(H)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CN[5]O)(H)2	C(C[5]N[5,6a]C[5]H)(CCHH)(H)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(H){1|O<1>,3|C<3>}	C(CC[5]HH)(CN[5]O)(H)2	110.1160	0.000	1	110.1160	0.000	1	110.1160	0.000	1	112.7413	9.390	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:3:3:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(COO)2(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|H<1>,3|C<3>}	C(CC[5]HH)(COO)2(H)	111.8350	2.837	2	111.8350	8.048	2	111.8350	8.048	2	111.8350	8.048	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:Cl-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CClCH)(H)	C(CC[5]ClH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CClCH)(H){2|C<3>,3|C<4>}	C(CC[5]ClH)(CCHH)(H)2	117.4790	0.000	1	117.4790	0.000	1	117.4790	0.000	1	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5,6]HH)(CCHH)(H)	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5,6])(C[5]C[5,6]HH)(CCHH)(H){2|C<3>,4|C<4>}	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	114.2440	0.000	1	114.2440	0.000	1	114.2440	0.000	1	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5,5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(CCHH)(H)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5,6a]C[5,5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2O[5])(CCHH)(H){1|O<2>,2|C<4>,3|C<3>,3|H<1>}	C(CC[5]HH)(CHHO)(H)2	113.0590	0.000	1	113.0590	0.000	1	113.0590	0.000	1	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,3|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.0820	0.000	1	115.0820	0.000	1	114.2473	0.663	7	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H){2|C<3>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.1520	0.000	1	114.1520	0.000	1	114.2473	0.663	7	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H){1|H<1>,1|S<4>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	113.8983	0.886	4	113.8983	0.785	4	114.2473	0.663	7	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H)	C(CC[6a]HH)(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H){1|H<1>,1|S<4>,2|C<3>}	C(CC[6a]HH)(CC[5]HH)(H)2	114.9040	0.000	1	114.9040	0.000	1	114.2473	0.663	7	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)2(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]O)(C[5]C[5]HH)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)2(H)2	115.1110	0.000	1	115.1110	0.000	1	113.6171	0.774	8	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]N[5])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>}	C(CC[5]HH)(CH3)(H)2	113.9175	0.105	2	113.9175	0.011	2	113.6171	0.774	8	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HN)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HN)(CCHH)(H){1|H<1>,4|C<3>}	C(CC[5]HH)(CH3)(H)2	113.1075	0.807	4	113.1075	0.651	4	113.6171	0.774	8	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]N[5])(C[5]O[5]CH)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCHH)(H)2	113.5610	0.000	1	113.5610	0.000	1	113.6171	0.774	8	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5,6]C[5])(C[5]C[5]HH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5,6]C[5])(C[5]C[5]HH)(CCHH)(H){3|C<4>,3|H<1>}	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	115.2700	0.000	1	115.2700	0.000	1	115.2700	0.000	1	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.7130	0.000	1	114.7130	0.000	1	113.4417	1.559	3	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]N[5,5]C[5]H)(CCHH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HH)(CH3)(H)2	112.8060	0.833	2	112.8060	0.694	2	113.4417	1.559	3	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:Cl-1:H-1:	C(C[5]C[5]N[5]H)(CClCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	C(C[5]C[5]N[5]H)(CClCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|C<3>,2|H<1>}	C(CC[6a]HH)(CC[5]HH)(Cl)(H)	114.3770	0.000	1	114.3770	0.000	1	114.3770	0.000	1	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:F-1:F-1:	C(C[5]C[5]N[5]H)(CCFF)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CF3)(F)2	C(C[5]C[5]N[5]H)(CCFF)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<3>,4|H<1>}	C(CC[5]HH)(CF3)(F)2	114.6600	0.000	1	114.6600	0.000	1	114.6600	0.000	1	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(CC[6]HH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](N[5]C[5]C[6])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C(CC[5]HH)(CC[6]HH)(H)2	114.3960	0.000	1	114.3960	0.000	1	113.4555	4.866	4	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H)	C(CC[6a]HH)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CCHH)(H){1|Rh<6>,3|C<3>}	C(CC[6a]HH)(CC[5]HH)(H)2	113.1420	2.590	3	113.1420	6.709	3	113.4555	4.866	4	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:I-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)(I)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CCHI)(H)	C(CC[5]HI)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)(I)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CCHI)(H){2|C<3>,3|C<4>}	C(CC[5]HI)(CCHH)(H)2	115.8090	0.000	1	115.8090	0.000	1	115.8090	0.000	1	114.0591	1.759	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[5]HO)(H)2	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CC[5]HO)(H)2	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	113.4050	0.000	1	113.4050	0.000	1	113.4050	0.000	1	113.4050	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	S-4:S-4:C-4:H-1:	C(C[5]C[5,6a]C[5,5]H)(CHSS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)(H)	C(SC[6a]OO)2(CC[5]HH)(H)	C(C[5]C[5,6a]C[5,5]H)(CHSS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]H)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	C(SC[6a]OO)2(CC[5]HH)(H)	112.4020	0.000	1	112.4020	0.000	1	112.4020	0.000	1	114.6610	2.271	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(CH3)(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(CCHH)(CH3)(H)	115.3430	0.000	1	115.3430	0.000	1	115.3430	0.000	1	114.6610	2.271	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5,6a]C[5]H)(CC[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	C(C[5]C[5,6a]C[5]H)(CC[5]CH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	115.4150	0.000	1	115.4150	0.000	1	115.4150	0.000	1	114.6610	2.271	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5,5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,5]N[5,5]H)(CCCH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,5]N[5,5]H)(CCCH)(H)2	C[5](N[5,5]N[5,5]C[5])(C[5,5]C[5]3)(CCHH)(H){1|H<1>,2|C<4>,3|C<3>,3|O<1>}	C(CC[5]HH)(CH3)2(H)	115.4840	0.000	1	115.4840	0.000	1	115.4840	0.000	1	114.6610	2.271	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5,6a]C[5]H)(CC3)(H)2	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)3	C(C[5]C[5,6a]C[5]H)(CC3)(H)2	C[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CH3)3	119.7930	3.340	2	119.7930	11.158	2	119.7930	11.158	2	119.7930	11.158	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:2:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C-4:O-2:	N[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5,6]O)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(OH)	C(N[5]C[5,6]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]O)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(OH){2|C<4>,4|C<3>,4|H<1>}	C(N[5]C[5,6]C[5])(CC[5]HH)(H)2	115.8020	0.000	1	115.8020	0.000	1	115.8020	0.000	1	115.8020	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(OC)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(OC){1|Si<4>,1|O<1>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.1690	0.000	1	115.1690	0.000	1	115.1690	0.000	1	114.5645	0.731	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5]HH)(H)2	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C(C[5]C[5]2O)(CC[5]HH)(H)2	C[5](C[5]C[5,5]O)(C[5]O[5]CC)(CCHH)(OH){1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	113.9600	0.000	1	113.9600	0.000	1	113.9600	0.000	1	114.5645	0.731	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	N[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO)	C(N[5]C[5,6]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(CHO){2|C<4>,4|C<3>,4|H<1>}	C(N[5]C[5,6]C[5])(CC[5]HH)(H)2	114.1680	0.000	1	114.1680	0.000	1	117.4015	7.425	6	117.4015	7.425	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C-4:C-3:	N[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO)	C(N[5]C[5,6]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6a]C[5,6]C)(CN[5]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])(CCHH)(COO){2|C<4>,4|C<3>,4|H<1>}	C(N[5]C[5,6]C[5])(CC[5]HH)(H)2	118.0482	2.479	5	118.0482	6.145	5	117.4015	7.425	6	117.4015	7.425	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:3:	3:4:3:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:C-3:	N[5]-3:C-4:C-3:H-1:	C(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO)	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	C(C[5]N[5,5]C[5]C)(CN[5]CH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO){1|O<1>,1|O<2>,2|C<4>}	C(N[5]C[5]2)(CC[5]HH)(COO)(H)	115.7250	0.468	2	115.7250	0.219	2	115.7250	0.219	2	115.7250	0.219	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|O<1>,2|C<4>}	C(CC[5]HH)(CCHH)(H)2	116.4520	0.000	1	116.4520	0.000	1	116.4520	0.000	1	116.1095	0.235	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]C[5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.7670	0.000	1	115.7670	0.000	1	115.7670	0.000	1	116.1095	0.235	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|H<1>,3|C<4>}	C(CC[5]HH)(H)3	115.8319	1.542	7	115.6246	0.933	23	115.5685	0.826	27	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|Cu<2>,1|Cu<3>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.4735	0.420	4	115.6246	0.933	23	115.5685	0.826	27	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|O<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	114.9253	0.541	4	115.6246	0.933	23	115.5685	0.826	27	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|S<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.4170	0.300	4	115.6246	0.933	23	115.5685	0.826	27	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHH)2{2|Cu<2>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	116.3197	0.211	4	115.6246	0.933	23	115.5685	0.826	27	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|P<3>,3|C<4>}	C(CC[5]HH)(H)3	115.2460	0.390	4	115.2460	0.152	4	115.5685	0.826	27	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Al<4>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.6416	0.402	8	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|B<3>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.7332	0.595	10	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|B<4>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.6602	0.655	12	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|B<5>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	116.0736	0.673	26	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Br<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.2922	0.689	4	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Ge<3>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.7551	0.681	12	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Ge<4>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.5063	0.756	10	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|H<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	116.0485	1.018	159	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|O<2>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.9532	0.733	4	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|P<2>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	114.9573	0.622	4	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|P<3>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.9672	0.858	4	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Si<3>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.9337	0.617	46	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)2{1|Si<4>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.7777	0.723	4	115.9369	0.768	303	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[6]O[5]H)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[6]O[5]H)(CCHH)2{2|C<4>,3|C<3>}	C(CC[5]HH)(H)3	116.2115	0.118	2	116.2115	0.014	2	115.9387	0.763	305	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C[6]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C[6])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]2H)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6a]C[5]C[6])(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(C[6]C[6]2H)(CCHH){2|C<3>,2|O<1>,2|O<2>,3|H<1>}	C(CC[5]HH)(H)3	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:N[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6a]N[5]C)(CH3)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]HH)(CCHH)2{1|H<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(H)3	116.2812	0.296	4	116.2812	0.088	4	116.2812	0.088	4	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|P<2>,1|P<3>,2|C<4>}	C(CC[5]HH)(H)3	116.5623	0.894	4	116.3785	0.612	6	115.9458	0.665	12	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[4]N[5])(C[5]C[5]HH)(CCHH)2{1|C<3>,1|P<2>,1|P<4>,2|C<4>}	C(CC[5]HH)(H)3	116.0110	0.511	2	116.3785	0.612	6	115.9458	0.665	12	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6]N[5])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6]N[5])(C[5]C[5]HH)(CCHH)2{2|C<4>,3|C<3>}	C(CC[5]HH)(H)3	115.5132	0.634	6	115.5132	0.402	6	115.9458	0.665	12	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5,6]-3:C[5,6]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5,6]C[5,6]C)(CH3)(H)2	C[5](N[5,5,6]C[5,5,6]N[5,5,6])(C[5,6]C[5,6]C[6]H)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]N[5,5,6]C[5,6]C)(CH3)(H)2	C[5](N[5,5,6]C[5,5,6]N[5,5,6])(C[5,6]C[5,6]C[6]H)(CCHH)2{1|C<3>,1|O<2>,3|C<4>,5|H<1>}	C(CC[5]HH)(H)3	114.5330	0.190	2	114.5330	0.036	2	114.5330	0.036	2	115.9038	0.770	351	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:2:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C-4:O-2:O-2:H-1:	C(C[5]C[5]2C)(CHOO)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3)	C(CC[5]HH)(OC[6])(OC)(H)	C(C[5]C[5]2C)(CHOO)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(CC[5]HH)(OC[6])(OC)(H)	111.3030	0.000	1	111.3030	0.000	1	111.3030	0.000	1	111.3030	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]HS)(CCHH)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[6a]C[5]2)(CCHH)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]O[5]HS)(CCHH){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(CC[5]HH)(CCO)(H)2	116.6490	0.000	1	116.6490	0.000	1	116.6490	0.000	1	116.6490	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[3,5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[3,5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]O[3])(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6a]C[3,5]C)(CCHH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]O[3])(CCHH)(CH3){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.7790	0.000	1	116.7790	0.000	1	116.7790	0.000	1	116.3000	1.478	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)2{2|H<1>,3|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.1525	0.622	2	116.1525	0.386	2	116.1525	0.386	2	116.3000	1.478	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2{1|C<3>,1|H<1>,1|N<3>}	C(CC[5]HH)(CCHH)(H)2	116.0305	1.705	4	116.2770	2.017	8	116.2770	2.017	8	116.3000	1.478	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5,5]C[5]C)(CCHH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)2{1|Pd<4>,1|C<3>,1|N<3>}	C(CC[5]HH)(CCHH)(H)2	116.5235	1.279	4	116.2770	2.017	8	116.2770	2.017	8	116.3000	1.478	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C-4:C-4:O-2:H-1:	C(C[5]C[6a]C[5]2)(CCHO)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C(CC[5]HH)(CH3)(OC)(H)	C(C[5]C[6a]C[5]2)(CCHO)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){2|C<3>,6|H<1>}	C(CC[5]HH)(CH3)(OC)(H)	116.6070	0.000	1	116.6070	0.000	1	116.6070	0.000	1	116.6070	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	3:4:4:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:C-4:C-4:F-1:	C(C[5]C[5,6a]C[5]C)(CCCF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(CH3)	C(CC[5]HH)(CF3)2(F)	C(C[5]C[5,6a]C[5]C)(CCCF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CCHH)(CH3){1|H<1>,3|C<3>}	C(CC[5]HH)(CF3)2(F)	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:O-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(OC[6])(CCHH)	C(CC[5]HH)(CClCH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(O[5]C[5,5])(OC[6])(CCHH){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CClCH)(H)2	113.8760	0.000	1	113.8760	0.000	1	113.8760	0.000	1	113.8760	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CN[5]O)(CCHH){1|C<3>,1|C<4>}	C(CC[5]HH)(H)3	114.8290	0.000	1	114.8290	0.000	1	114.8290	0.000	1	115.4105	0.676	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O[5])(CH3)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(C[5]N[5]2)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5]2O[5])(CH3)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(C[5]N[5]2)(CCHH){2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(H)3	115.9920	0.000	1	115.9920	0.000	1	115.9920	0.000	1	115.4105	0.676	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CC[5]O)(CCHH){3|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.2965	1.119	2	116.2965	1.253	2	116.2965	1.253	2	116.2965	1.253	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	B[5,5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]B[5,5]O[5]H)(CC[6a]HH)(H)2	C[5](B[5,5]O[5]3)(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]B[5,5]O[5]H)(CC[6a]HH)(H)2	C[5](B[5,5]O[5]3)(O[5]C[5])(CCHH)(H){1|N<3>,2|C<4>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.8895	0.800	2	114.8895	0.640	2	114.8895	0.640	2	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(H)2	C[5](C[5,6]C[5,6]C[5]C[6])(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(H)2	C[5](C[5,6]C[5,6]C[5]C[6])(O[5]C[5])(CCHH)(H){1|B<3>,1|C<4>,2|C<3>,5|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	110.3200	0.000	1	110.3200	0.000	1	110.3200	0.000	1	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	116.7160	0.774	2	116.7160	0.598	2	116.7160	0.598	2	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5,6a]C[6a]C)(O[5]C[5,6a])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5,6a]C[6a]C)(O[5]C[5,6a])(CCHH)(H){4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.2310	0.000	1	114.2310	0.000	1	113.9788	12.968	5	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	120.1480	0.000	1	120.1480	0.000	1	113.9788	12.968	5	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	111.8300	0.000	1	111.8300	0.000	1	113.9788	12.968	5	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,1|S<4>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	111.8050	0.000	1	111.8050	0.000	1	113.9788	12.968	5	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	111.8800	0.000	1	111.8800	0.000	1	113.9788	12.968	5	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CN[5]HH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(N[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CN[5]HH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(N[5]C[5]2)(CC[5]HH)(H)2	111.4750	0.000	1	111.4750	0.000	1	111.4750	0.000	1	114.0818	8.929	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5,6]C[5,5,6]C[5,6])(CC[5]HH)(CH3)(H)	113.8460	0.785	6	113.8460	0.616	6	113.8460	0.616	6	114.8363	3.826	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2)(CC[5]HH)(CH3)(H)	117.8070	0.406	2	117.8070	0.165	2	117.8070	0.165	2	114.8363	3.826	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	3:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CC[5]CO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	C(C[5]C[5]O[5]H)(CC[5]CO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2)(CC[5]HH)(CH3)(OH)	116.6560	0.000	1	116.6560	0.000	1	116.6560	0.000	1	116.6560	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:Br-1:F-1:F-1:	C(C[5]C[5]O[5]H)(CBrFF)(F)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCFF)(H)	C(CC[5]FF)(Br)(F)2	C(C[5]C[5]O[5]H)(CBrFF)(F)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCFF)(H){1|C<3>,1|H<1>}	C(CC[5]FF)(Br)(F)2	116.0030	1.031	2	116.0030	1.063	2	116.0030	1.063	2	114.4336	17.648	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CH3)(H)2	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6]O[5]H)(CH3)(H)2	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HH)(H)3	111.9880	0.546	2	111.9880	0.298	2	111.9880	0.298	2	114.4336	17.648	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,2|O<2>}	C(CC[5]HH)(H)3	112.3380	0.000	1	112.3380	0.000	1	114.7840	30.579	5	114.4336	17.648	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|H<1>,1|N<2>,1|O<1>}	C(CC[5]HH)(H)3	111.9550	0.000	1	111.9550	0.000	1	114.7840	30.579	5	114.4336	17.648	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){4|H<1>}	C(CC[5]HH)(H)3	113.0280	0.000	1	113.0280	0.000	1	114.7840	30.579	5	114.4336	17.648	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	124.6450	0.000	1	124.6450	0.000	1	114.7840	30.579	5	114.4336	17.648	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]O[5]CC)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]H)(CH3)(H)2	C[5](C[5]O[5]CC)(O[5]C[5])(CCHH)(H){2|C<4>}	C(CC[5]HH)(H)3	111.9540	0.000	1	111.9540	0.000	1	114.7840	30.579	5	114.4336	17.648	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C(CC[5]BrH)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|Br<1>,1|C<4>,2|H<1>}	C(CC[5]BrH)(OC)(H)2	116.5470	0.000	1	116.5470	0.000	1	116.5470	0.000	1	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5,6]HO)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(OC)(H)2	111.2330	0.000	1	111.2330	0.000	1	112.2091	2.192	9	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(OC)(H)2	111.6610	0.403	2	111.6610	0.162	2	112.2091	2.192	9	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OS)(H)2	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(OS)(H)2	114.8560	0.000	1	114.8560	0.000	1	112.2091	2.192	9	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCHH)(H)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(OH)(H)2	109.5290	0.000	1	109.5290	0.000	1	112.2091	2.192	9	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HH)(OC)(H)2	112.9320	0.000	1	112.9320	0.000	1	112.2091	2.192	9	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]N[5a]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]N[5a]C[5]H)(O[5]C[5])(CCHH)(H){2|C<3>,4|H<1>}	C(CC[5]HH)(OC)(H)2	112.3925	0.094	2	112.3925	0.009	2	112.2091	2.192	9	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(H)2	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHH)(H){2|C<3>,2|C<4>}	C(CC[5]HH)(OH)(H)2	113.2250	0.000	1	113.2250	0.000	1	112.2091	2.192	9	112.6429	3.830	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:2:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-2:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CN)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CN)(OC)(H)	110.4010	0.953	3	110.4010	0.908	3	110.4010	0.908	3	110.4010	0.908	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C(CC[5]BrH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|Cl<1>,1|C<4>,2|H<1>}	C(CC[5]BrH)(CCH)(H)2	118.4554	0.594	5	118.4554	0.353	5	118.4554	0.353	5	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:S[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHH)(H)2	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(CC[5]HH)(CHH)(H)2	115.2600	0.000	1	115.2600	0.000	1	115.2600	0.000	1	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]HH)(CCH)(H)2	114.9080	0.000	1	114.9080	0.000	1	114.9080	0.000	1	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:F-1:F-1:	C(C[5]C[5]O[5]H)(CCFF)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H){2|C<3>}	C(CC[5]HH)(COO)(F)2	114.0460	0.000	1	114.0460	0.000	1	114.0460	0.000	1	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCO)(H)2	112.1350	0.957	2	112.1350	0.917	2	110.8110	20.891	7	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCO)(H)2	104.3915	0.419	2	104.3915	0.176	2	110.8110	20.891	7	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CBrC)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(CC[5]HH)(CBrC)(H)2	114.7310	0.000	1	114.7310	0.000	1	110.8110	20.891	7	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(CC[5]HH)(CCH)(H)2	115.2310	0.000	1	115.2310	0.000	1	110.8110	20.891	7	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CO)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CO)(O[5]C[5])(CCHH)(H){2|C<4>}	C(CC[5]HH)(CCH)(H)2	112.6620	0.000	1	112.6620	0.000	1	110.8110	20.891	7	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHN)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CCHH)(H)	C(CC[5]HH)(NCC)(H)2	C(C[5]C[5]O[5]H)(CHHN)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CCHH)(H){1|C<4>,2|C<3>}	C(CC[5]HH)(NCC)(H)2	114.4090	0.000	1	114.4090	0.000	1	114.4090	0.000	1	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:O-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:Br-1:F-1:	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H)	C(CC[5]HO)(COO)(Br)(F)	C(C[5]C[5]O[5]H)(CBrCF)(H)(O)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H){2|C<4>}	C(CC[5]HO)(COO)(Br)(F)	108.0760	0.000	1	108.0760	0.000	1	108.0760	0.000	1	113.8031	20.888	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5,5])(CCHH)(H)	C(CC[5]HH)(CCH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]ClH)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CCH)(OC)(H)	116.2900	0.000	1	116.2900	0.000	1	116.2900	0.000	1	116.2900	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H)	C(CC[5]HH)(CNO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H){1|C<3>}	C(CC[5]HH)(CNO)2(H)	111.5375	0.441	2	111.5375	0.194	2	111.5375	0.194	2	112.2530	1.633	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:3:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:N-3:H-1:	C(C[5]C[5]O[5]H)(CCHN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(COO)(NCH)(H)	C(C[5]C[5]O[5]H)(CCHN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|N<3>,1|O<2>,2|H<1>}	C(CC[5]HH)(COO)(NCH)(H)	113.6840	0.000	1	113.6840	0.000	1	113.6840	0.000	1	112.2530	1.633	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C(CC[5]BrH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|C<4>,3|H<1>}	C(CC[5]BrH)(CCHH)(H)2	116.5673	0.860	3	116.5673	0.739	3	116.5673	0.739	3	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CClCH)(H)	C(CC[5]ClH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CClCH)(H){2|C<4>}	C(CC[5]ClH)(CCHH)(H)2	114.4360	0.000	1	114.4360	0.000	1	114.4360	0.000	1	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|N<2>,1|O<1>,1|O<2>}	C(CC[5]HH)(CCHH)(H)2	114.0020	0.000	1	114.0020	0.000	1	113.0650	4.531	5	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[5]HH)(CCHH)(H)2	109.8860	0.000	1	109.8860	0.000	1	113.0650	4.531	5	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	112.8870	0.571	2	112.8870	0.326	2	113.0650	4.531	5	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]3)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)2(H)2	C(C[5]C[5,5]O[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]3)(O[5]C[5])(CCHH)(H){1|O<1>,4|C<4>,4|H<1>}	C(CC[5]HH)2(H)2	115.6630	0.000	1	115.6630	0.000	1	113.0650	4.531	5	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CC[5]HH)(H)2	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C(C[5]O[5]2C)(CC[5]HH)(H)2	C(C[5]C[5,5]O[5]H)(CC[5]HH)(H)2	C[5](C[5,5]N[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>,2|H<1>}	C(C[5]O[5]2C)(CC[5]HH)(H)2	114.2320	0.000	1	114.2320	0.000	1	114.2320	0.000	1	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:S[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	113.5924	1.236	5	114.3674	3.377	7	114.3674	3.377	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:S[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]S[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]N[5]H)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<3>,4|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.3050	1.909	2	114.3674	3.377	7	114.3674	3.377	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[3,6]C[5,6]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(CCHH)(H)2	113.3860	0.000	1	113.3860	0.000	1	114.2454	0.904	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[3,6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[3,6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|O<2>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	113.3540	0.000	1	113.3540	0.000	1	114.2454	0.904	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|O<2>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	114.2430	0.000	1	114.2430	0.000	1	114.2454	0.904	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHH)(H){1|O<1>,3|C<4>,5|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.9560	0.000	1	115.9560	0.000	1	114.2454	0.904	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]N[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	113.4590	0.000	1	113.4590	0.000	1	114.2454	0.904	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(O[5]C[5,6,6])(CCHH)(H){2|H<1>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	114.6600	0.028	2	114.6600	0.001	2	114.2454	0.904	7	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	112.8090	0.000	1	112.8090	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(O[5]N[5,6])(CCHH)(H)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(O[5]N[5,6])(CCHH)(H){1|H<1>,2|C<4>}	C(CC[5]HH)(CHHO)(H)2	110.9970	0.000	1	110.9970	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[5]HH)(CH3)(H)2	114.3570	0.000	1	114.3570	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CN[5]HH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]HH)(CN[5]HH)(H)2	113.9090	0.000	1	113.9105	0.000	2	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CN[5]HH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]2H)(O[5]C[5])(CCHH)(H){1|N<3>,3|C<4>,3|H<1>}	C(CC[5]HH)(CN[5]HH)(H)2	113.9120	0.000	1	113.9105	0.000	2	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	114.3640	0.000	1	115.8717	1.976	3	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	117.1460	0.000	1	115.8717	1.976	3	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.1050	0.000	1	115.8717	1.976	3	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[5]HH)(CH3)(H)2	113.9190	0.000	1	113.9190	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5])(CCHH)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.1040	0.000	1	115.1040	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,5])(CCHH)(H){1|C<3>,1|H<1>,2|O<2>}	C(CC[5]HH)(CH3)(H)2	115.2220	0.000	1	115.2220	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]HH)(CCHO)(H)2	113.0700	0.000	1	113.0700	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CHHO)(H)2	113.6990	0.000	1	113.6990	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H){1|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.0720	0.000	1	116.0720	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHH)(H)	C(CC[5]HH)(CCHO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CCHO)(H)2	112.3265	0.346	2	112.3265	0.120	2	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]C[6a]N[5]H)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CHHO)(H)2	114.3770	0.000	1	114.3770	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	111.2760	0.000	1	111.2760	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCHH)(H)2	113.3050	0.000	1	113.3050	0.000	1	113.9103	2.590	19	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H)	C(C[5]C[5,6a]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C[5](C[5]C[5]CC)(O[5]N[5])(CCHH)(H){1|C<3>}	C(C[5]C[5,6a]C[5]C)(CC[5]HH)(H)2	113.8870	0.000	1	113.8870	0.000	1	115.2326	3.968	9	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C[5](C[5]O[5]CH)(O[5]B[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	C[5](C[5]O[5]CH)(O[5]B[5])(CCHH)(H){1|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HH)(H)2	115.4008	2.060	8	115.4008	4.244	8	115.2326	3.968	9	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	S-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHS)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(SC[5a]OO)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CHHS)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(SC[5a]OO)(CC[5]HH)(H)2	110.7430	0.000	1	110.7430	0.000	1	110.7430	0.000	1	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]S[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]S[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(S[5]S[5])(CCHH)(H){2|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.8375	0.515	2	114.8375	0.266	2	114.1250	1.656	3	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]S[5]H)(CCHH)(H)2	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]S[5]H)(CCHH)(H)2	C[5](C[5]N[5]CH)(S[5]C[5])(CCHH)(H){1|H<1>,1|S<1>}	C(CC[5]HH)(CCHH)(H)2	112.7000	0.000	1	112.7000	0.000	1	114.1250	1.656	3	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:O-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(H)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CBrCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(H)(O)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CBrCH)(H)2	116.5700	0.000	1	116.5700	0.000	1	116.5700	0.000	1	114.2993	3.191	57	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CBrCH)(H)	C(CC[5]BrH)(CH3)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CBrCH)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	C(CC[5]BrH)(CH3)(OC)(H)	116.1770	0.000	1	116.1770	0.000	1	116.1770	0.000	1	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,5]O[5]H)(CCHO)(H)2	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]C[5,5])(CCHH)(H)	C(CC[5]HH)2(OC)(H)	C(C[5]C[5,5]O[5]H)(CCHO)(H)2	C[5](C[5,5]C[5,5]C[5]N[5])(O[5]C[5,5])(CCHH)(H){2|C<4>,3|O<2>,4|H<1>}	C(CC[5]HH)2(OC)(H)	117.5700	0.000	1	117.5700	0.000	1	117.5700	0.000	1	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5])(CCHH)(H)	C(CC[5]HH)2(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5])(CCHH)(H){3|C<4>}	C(CC[5]HH)2(OC)(H)	114.1830	0.000	1	114.1830	0.000	1	115.6114	2.097	10	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]BrH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]BrH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHO)(OC)(H)	116.1810	0.000	1	116.1810	0.000	1	115.6114	2.097	10	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CCHH)(H){1|H<1>,2|C<4>}	C(CC[5]HH)(CCHO)(OH)(H)	117.8440	1.369	2	117.8440	1.874	2	115.6114	2.097	10	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CH3)(OC)(H)	115.3662	0.361	4	115.3662	0.131	4	115.6114	2.097	10	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHHO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CHHO)(OH)(H)	113.7580	0.000	1	113.7580	0.000	1	115.6114	2.097	10	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(H)2	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>,2|O<2>}	C(CC[5]HH)(CCHO)(OC)(H)	114.8390	0.000	1	114.8390	0.000	1	115.6114	2.097	10	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CC[6]HO)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H)	C(C[6]C[6]O[6]H)(CC[5]HH)(OH)(H)	C(C[5]C[5]O[5]H)(CC[6]HO)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CCHH)(H){1|H<1>,2|C<4>}	C(C[6]C[6]O[6]H)(CC[5]HH)(OH)(H)	117.9783	1.265	3	117.9783	1.599	3	117.9783	1.599	3	116.2531	2.633	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCC)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C(CC[5]HH)(CH3)(CCC)(H)	113.7975	0.555	4	113.7975	0.308	4	113.7268	0.256	5	113.7268	0.256	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCO)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CH3)(CCO)(H)	113.4440	0.000	1	113.4440	0.000	1	113.7268	0.256	5	113.7268	0.256	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:3:3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:C-3:	C(C[5]C[5]O[5]H)(CC3)(H)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(CCO)(COO)	C(C[5]C[5]O[5]H)(CC3)(H)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<3>}	C(CC[5]HH)(CCHH)(CCO)(COO)	115.3050	0.000	1	115.3050	0.000	1	115.3050	0.000	1	115.3050	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[4,5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[4,5,6]O[5]H)(CCCH)(H)2	C[5](C[4,5,6]C[4,5,6]C[4,6]N[6])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[4,5,6]O[5]H)(CCCH)(H)2	C[5](C[4,5,6]C[4,5,6]C[4,6]N[6])(O[5]C[5])(CCHH)(H){2|C<3>,2|C<4>,4|H<1>}	C(CC[5]HH)(CH3)2(H)	116.1520	0.000	1	116.1520	0.000	1	116.1520	0.000	1	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5,5]O[5]H)(CC[5]CH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C(C[5]C[5,5]O[5]H)(CC[5]CH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	112.5980	0.460	2	112.5980	0.211	2	112.5980	0.211	2	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5])(CCHH)(H){1|C<3>}	C(CC[5]HH)(CH3)2(H)	115.7460	0.000	1	115.7460	0.000	1	115.7460	0.000	1	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCCH)(CH3)(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5,5,6]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C(CC[5]HH)(CCCH)(CH3)(H)	116.2980	0.000	1	116.2980	0.000	1	115.3375	1.845	2	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]O[5]H)(CCCH)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C(CC[5]HH)(CH3)2(H)	114.3770	0.000	1	114.3770	0.000	1	115.3375	1.845	2	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<1>,1|O<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	113.4540	0.000	1	114.4697	1.871	3	114.3693	0.898	7	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	116.0250	0.000	1	114.4697	1.871	3	114.3693	0.898	7	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CC[5]HH)(CH3)(H)	113.9300	0.000	1	114.4697	1.871	3	114.3693	0.898	7	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,5,6]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5,5,6]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5,5,6]C[5,5]C[5,6]2)(CC[5]HH)(CH3)(H)	114.2940	0.728	4	114.2940	0.530	4	114.3693	0.898	7	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	117.6330	0.000	1	117.6330	0.000	1	117.3045	3.701	12	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	116.1247	1.655	3	117.7154	3.842	9	117.3045	3.701	12	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	118.5108	1.666	6	117.7154	3.842	9	117.3045	3.701	12	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	115.6330	0.000	1	115.6330	0.000	1	117.3045	3.701	12	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	114.9490	0.000	1	114.9490	0.000	1	117.3045	3.701	12	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]S[5]H)(CCCH)(H)2	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]S[5]H)(CCCH)(H)2	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H){1|O<2>,3|H<1>}	C(CC[5]HH)(CH3)2(H)	115.7260	0.000	1	115.7260	0.000	1	115.7260	0.000	1	115.8359	4.427	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5,6]O[5]H)(CCCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(CH3)(OH)	C(C[5]C[5,6]O[5]H)(CCCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCHO)(CH3)(OH)	118.0010	0.000	1	118.0010	0.000	1	118.0010	0.000	1	118.1500	8.469	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:O-2:	C(C[5]C[5,6]O[5]H)(CC[5]CO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	C(C[5]C[5,6]O[5]H)(CC[5]CO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	122.2170	0.000	1	122.2170	0.000	1	122.2170	0.000	1	118.1500	8.469	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CCCO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(CH3)(OC)	C(C[5]C[5]O[5]H)(CCCO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(CC[5]HH)(CCHO)(CH3)(OC)	110.5240	0.000	1	110.5240	0.000	1	117.7147	8.303	9	118.1500	8.469	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CCCO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	C(C[5]C[5]O[5]H)(CCCO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	118.6135	1.086	8	118.6135	1.179	8	117.7147	8.303	9	118.1500	8.469	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	C(CC[5]BrH)(CH3)3	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|O<1>,2|H<1>}	C(CC[5]BrH)(CH3)3	119.0780	0.000	1	119.0780	0.000	1	119.0780	0.000	1	118.0577	2.551	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-2:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)3	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5])(CCHH)(H){1|C<1>,1|C<4>,1|H<1>}	C(CC[5]HH)(CH3)3	116.2170	0.000	1	116.2170	0.000	1	116.2170	0.000	1	118.0577	2.551	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:I-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(CC3)(H)(I)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHI)(H)	C(CC[5]HI)(CH3)3	C(C[5]C[5]O[5]H)(CC3)(H)(I)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHI)(H){1|O<1>,2|H<1>}	C(CC[5]HI)(CH3)3	118.8780	0.000	1	118.8780	0.000	1	118.8780	0.000	1	118.0577	2.551	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(OO)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]O)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(OO){2|C<4>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:F-1:F-1:F-1:	C(C[5]C[5]O[5]O)(CF3)(F)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCFF)(OH)	C(CC[5]FF)(F)3	C(C[5]C[5]O[5]O)(CF3)(F)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCFF)(OH){1|C<4>,1|H<1>,2|O<2>}	C(CC[5]FF)(F)3	118.8170	0.000	1	118.8170	0.000	1	118.8170	0.000	1	115.5830	20.918	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]O)(CH3)(H)2	C[5](C[5,5]C[5,5,6]C[5,5]H)(O[5]C[5,6])(CCHH)(OH)	C(CC[5]HH)(H)3	C(C[5]C[5,5]O[5]O)(CH3)(H)2	C[5](C[5,5]C[5,5,6]C[5,5]H)(O[5]C[5,6])(CCHH)(OH){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]HH)(H)3	112.3490	0.000	1	112.3490	0.000	1	112.3490	0.000	1	115.5830	20.918	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN)	C(CC[5]HH)(CCCH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(CN){2|C<4>,2|H<1>}	C(CC[5]HH)(CCCH)(H)2	114.2050	0.000	1	114.2050	0.000	1	114.2050	0.000	1	115.0148	1.966	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5,5]BrH)(O[5]C[5,5])(CCHH)(OC)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5,5]BrH)(O[5]C[5,5])(CCHH)(OC){1|C<4>,1|H<1>,2|O<2>}	C(CC[5]HH)(CCHH)(H)2	117.2840	0.000	1	117.2840	0.000	1	115.1768	2.261	5	115.0148	1.966	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(OH)	C(CC[5]HH)(CC[6]CH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CCHH)(OH){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CC[6]CH)(H)2	115.9110	0.000	1	115.9110	0.000	1	115.1768	2.261	5	115.0148	1.966	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(OO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(OO){1|C<4>,1|N<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.2297	0.828	3	114.2297	0.686	3	115.1768	2.261	5	115.0148	1.966	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:2:	4:4:4:3:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:O-2:	C-4:C-4:C-4:C-3:	C(C[5]C[5,5]O[5]O)(CC3)(H)2	C[5](C[5,5]C[5,5]O[5]O)(O[5]C[5])(CCHH)(OH)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5,5]O[5]O)(CC3)(H)2	C[5](C[5,5]C[5,5]O[5]O)(O[5]C[5])(CCHH)(OH){1|H<1>,4|C<4>}	C(CC[5]HH)(CCHH)(CH3)(CCO)	115.9420	0.000	1	115.9420	0.000	1	115.9420	0.000	1	115.9420	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	3:4:1:1:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO)	C(C[6a]C[6a]2)(CC[5]ClH)(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]ClH)(H)2	112.6500	0.000	1	112.6500	0.000	1	112.6500	0.000	1	112.6500	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CCH)	C(CC[5]HH)(H)3	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CCH){3|C<4>,4|H<1>}	C(CC[5]HH)(H)3	112.9910	0.000	1	112.9910	0.000	1	112.9910	0.000	1	113.5335	0.589	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(CCH)	C(CC[5]HH)(H)3	C(C[5]C[5]O[5]C)(CH3)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)(CCH){1|C<3>,1|C<4>}	C(CC[5]HH)(H)3	114.0760	0.000	1	114.0760	0.000	1	114.0760	0.000	1	113.5335	0.589	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(COO){1|O<1>,1|O<2>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.1150	0.000	1	116.1150	0.000	1	115.1340	1.925	2	115.1633	0.965	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(CCHH)(CHO){1|O<1>,3|C<3>}	C(CC[5]HH)(CH3)(H)2	114.1530	0.000	1	114.1530	0.000	1	115.1340	1.925	2	115.1633	0.965	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:N-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]N)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC)	C(CC[5]HH)(CCCH)(H)2	C(C[5]C[5]O[5]N)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC){2|C<4>,2|H<1>}	C(CC[5]HH)(CCCH)(H)2	115.2220	0.000	1	115.2220	0.000	1	115.2220	0.000	1	115.1633	0.965	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:N-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCHN)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO)	C(CC[5]HH)(NH3)(COO)(H)	C(C[5]C[5]O[5]C)(CCHN)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C(CC[5]HH)(NH3)(COO)(H)	115.0540	0.000	1	115.0540	0.000	1	115.0540	0.000	1	115.0540	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:3:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-2:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6]N[5]C)(CCCH)(H)2	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,6]N[5]C)(CCCH)(H)2	C[5](C[5,6]C[6,6a]C[6]O[5])(N[5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C(CC[5]HH)(CH3)2(H)	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2{2|C<4>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.3820	0.000	1	114.3820	0.000	1	114.3820	0.000	1	114.3820	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CH3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,5]O[5]C)(CH3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(CC[5]HH)(H)3	114.6500	0.000	1	114.6500	0.000	1	114.6500	0.000	1	115.5513	3.297	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CH3){3|C<4>,4|H<1>}	C(CC[5]HH)(H)3	115.0390	0.021	2	115.0390	0.000	2	115.6114	3.470	15	115.5513	3.297	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CHHO)	C(CC[5]HH)(H)3	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)(CHHO){3|C<4>,4|H<1>}	C(CC[5]HH)(H)3	114.7850	0.000	1	114.7850	0.000	1	115.6114	3.470	15	115.5513	3.297	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2{1|C<3>,2|C<4>,4|H<1>}	C(CC[5]HH)(H)3	114.9095	1.152	2	115.7757	4.266	12	115.6114	3.470	15	115.5513	3.297	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5,6]O[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2{3|C<4>,4|H<1>}	C(CC[5]HH)(H)3	115.9489	2.206	10	115.7757	4.266	12	115.6114	3.470	15	115.5513	3.297	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CH3)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CH3){2|C<4>,2|H<1>}	C(CC[5]HH)(OC)(H)2	111.9810	0.000	1	111.9810	0.000	1	114.0473	4.338	3	114.0473	4.338	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CHHO)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCHH)(CHHO){2|C<4>,2|H<1>}	C(CC[5]HH)(OH)(H)2	114.0150	0.000	1	114.0150	0.000	1	114.0473	4.338	3	114.0473	4.338	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CHHO)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]O[5]C)(CHHO)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CHHO){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(OC)(H)2	116.1460	0.000	1	116.1460	0.000	1	114.0473	4.338	3	114.0473	4.338	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5])(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[3x5,6]C[5]H)(O[5]C[5,5])(CCHH)(CH3){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]HH)(CCC)(H)2	113.1520	1.221	4	113.1520	1.492	4	113.3232	1.332	6	113.6986	2.097	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C(CC[5]HH)(CCH)(H)2	112.7080	0.000	1	113.6655	1.834	2	113.3232	1.332	6	113.6986	2.097	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(O[5]C[5,6])(CCHH)(CH3){2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCH)(H)2	114.6230	0.000	1	113.6655	1.834	2	113.3232	1.332	6	113.6986	2.097	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CC[5]HH)(CCHH){1|O<1>,2|H<1>}	C(CC[5]HH)(CCC)(H)2	115.9510	0.000	1	115.9510	0.000	1	115.9510	0.000	1	113.6986	2.097	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5,6]O[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCHH)2{3|C<4>,4|H<1>}	C(CC[5]HH)(CH3)(H)2	116.5453	2.728	6	116.5453	7.444	6	116.5453	7.444	6	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(CH3)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(CH3){1|C<4>,1|H<1>,1|O<2>}	C(CC[5]HH)(CH3)(H)2	111.7070	0.000	3	111.7070	0.000	3	113.9080	6.952	6	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2{1|C<4>,1|H<1>,2|O<2>}	C(CC[5]HH)(CCHH)(H)2	117.7550	0.000	1	117.7550	0.000	1	113.9080	6.952	6	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.1880	0.000	1	116.1880	0.000	1	113.9080	6.952	6	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.3840	0.000	1	114.3840	0.000	1	113.9080	6.952	6	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)2{1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	117.1040	0.000	1	117.1040	0.000	1	117.0838	0.536	5	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,6])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	116.7300	0.553	2	116.7300	0.306	2	117.0838	0.536	5	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH)	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]CO)(O[5]C[5,5])(CC[5,5]HH)(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	118.2490	0.000	1	118.2490	0.000	1	117.0838	0.536	5	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C[5](C[5]C[5]C[6]H)(O[5]C[5,6])(CC[5,6]HH)(CCHH){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	116.6060	0.000	1	116.6060	0.000	1	117.0838	0.536	5	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C(C[6]C[6]2Cl)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){2|C<4>,2|H<1>}	C(C[6]C[6]2Cl)(CC[5]HH)(H)2	119.3380	0.000	1	119.3380	0.000	1	119.3380	0.000	1	115.9709	7.010	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[4]-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]C)(CC[4]HO)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3)	C(C[4]C[4]2O)(CC[5]HH)(OH)(H)	C(C[5]C[5]O[5]C)(CC[4]HO)(H)2	C[5](C[5]C[5]CO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[4]C[4]2O)(CC[5]HH)(OH)(H)	118.7160	0.000	1	118.7160	0.000	1	118.7160	0.000	1	118.7160	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[5]C[5,5]O[5]C)(CCCH)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CCHH)(CH3)(H)	C(C[5]C[5,5]O[5]C)(CCCH)(H)2	C[5](C[5,5]C[5,5]C[5,6]H)(O[5]C[5])(CCHH)(CH3){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(CH3)(H)	116.9540	0.000	1	116.9540	0.000	1	116.9540	0.000	1	118.2795	3.514	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[6]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]C)(CC[6]CH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3)	C(C[6]C[6]O[6]H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]O[5]C)(CC[6]CH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(CH3){1|O<1>}	C(C[6]C[6]O[6]H)(CC[5]HH)(CH3)(H)	119.6050	0.000	1	119.6050	0.000	1	119.6050	0.000	1	118.2795	3.514	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:2:4:4:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:C-4:O-2:	C(C[5]C[5]O[5]C)(CCCO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO)	C(CC[5]HH)(CC[5]HO)(CCHO)(OH)	C(C[5]C[5]O[5]C)(CCCO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO){1|O<1>,2|C<4>}	C(CC[5]HH)(CC[5]HO)(CCHO)(OH)	123.1950	0.660	2	123.1950	0.436	2	123.1950	0.436	2	123.1950	0.436	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:2:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O[5])(CH3)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]2)(O[5]C[5])(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5]2O[5])(CH3)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]2)(O[5]C[5])(CCHH){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[5]HH)(H)3	114.4740	0.000	1	114.4740	0.000	1	114.4740	0.000	1	114.4740	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O[5])(CCHH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2O[5])(CCHH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHH){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	114.8165	0.534	2	114.8165	0.285	2	114.8165	0.285	2	114.7030	0.181	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[6a]C[5]O[5])(CCHH)(H)2	C[5](C[5]C[5,6a]HO)(C[6a]C[6a]2)(O[5]C[5,6a])(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[6a]C[5]O[5])(CCHH)(H)2	C[5](C[5]C[5,6a]HO)(C[6a]C[6a]2)(O[5]C[5,6a])(CCHH){2|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.4760	0.000	1	114.4760	0.000	1	114.4760	0.000	1	114.7030	0.181	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:2:4:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:S-2:C-4:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2S)(CCHO)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a])(CCHH)	C(CC[5]HH)(CClHH)(OH)(H)	C(C[5]C[5]2S)(CCHO)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(SC[6a])(CCHH){1|C<4>,1|H<1>}	C(CC[5]HH)(CClHH)(OH)(H)	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[6a]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[6a]C[5])(CH3)(H)2	C[5](C[5,5]C[5]N[5]S[5])(C[6a]C[6a]2)(C[5]O[5]O)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,5]C[6a]C[5])(CH3)(H)2	C[5](C[5,5]C[5]N[5]S[5])(C[6a]C[6a]2)(C[5]O[5]O)(CCHH){2|C<4>,2|H<1>,4|C<3>}	C(CC[5]HH)(H)3	115.3030	0.000	1	115.3030	0.000	1	115.3030	0.000	1	114.6917	1.081	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[6a]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[6a]C[5])(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]O[5]O)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[6a]C[5])(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(C[5]O[5]O)(CCHH){1|N<2>,3|H<1>,4|C<3>}	C(CC[5]HH)(H)3	113.4910	0.000	1	113.4910	0.000	1	113.4910	0.000	1	114.6917	1.081	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C[6a]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(CC[5]HH)(H)3	115.2810	0.000	1	115.2810	0.000	1	115.2810	0.000	1	114.6917	1.081	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:3:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-3:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5,6a]C[5,5]C[5])(CHHO)(H)2	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH){1|Br<1>,1|N<2>,1|N<3>,2|C<4>,3|H<1>,4|C<3>}	C(CC[5]HH)(OH)(H)2	112.6600	0.000	1	112.6600	0.000	1	112.6600	0.000	1	114.6450	7.880	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:3:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C-4:C-2:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(CN)(H)2	C(C[5]C[6a]C[5]N[5])(CCHH)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(CC[5]HH)(CN)(H)2	116.6300	0.000	1	116.6300	0.000	1	116.6300	0.000	1	114.6450	7.880	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH)	C(CC[6a]HH)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]C)(CC[6a]O)(CCHH){1|S<4>,2|H<1>}	C(CC[6a]HH)(CC[5]HH)(H)2	115.6960	0.000	1	115.6960	0.000	1	115.6960	0.000	1	116.6144	0.728	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:3:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	C(CC[6a]HH)(CC[5]HH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	C(CC[6a]HH)(CC[5]HH)(H)2	116.7456	0.830	7	116.7456	0.689	7	116.7456	0.689	7	116.6144	0.728	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[6a]-3:C-4:Cl-1:H-1:	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(Cl)(H)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]ClH)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(Cl)(H)	117.4670	0.000	1	117.4670	0.000	1	117.4670	0.000	1	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	114.3630	0.000	1	114.3630	0.000	1	115.0780	0.602	3	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]S)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	114.9680	0.000	1	114.9680	0.000	1	115.0780	0.602	3	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(H)	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]2)(CC[5]HH)(H)2	115.9030	0.000	1	115.9030	0.000	1	115.0780	0.602	3	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6a]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(H){1|Cl<1>,1|S<4>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.8410	0.000	1	114.8410	0.000	1	114.8410	0.000	1	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|S<4>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.2670	0.402	2	114.2670	0.161	2	114.2670	0.161	2	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCHH)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	110.5330	0.000	1	110.5330	0.000	1	112.5947	1.749	6	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.0690	0.000	1	114.0690	0.000	1	112.5947	1.749	6	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	113.9570	0.000	1	113.9570	0.000	1	112.5947	1.749	6	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	112.5420	0.000	1	112.5420	0.000	1	112.5947	1.749	6	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]O[5]HP)(N[5]S[5]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]O[5]HP)(N[5]S[5]H)(CCHH)(H){2|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	112.2335	0.448	2	112.2335	0.200	2	112.5947	1.749	6	113.9726	3.192	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[6a]HO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	115.1610	0.000	1	115.1610	0.000	1	115.1610	0.000	1	113.8810	3.277	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	C(C[5]C[5]N[5]H)(CC[6a]HO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(OH)(H)	112.6010	0.000	1	112.6010	0.000	1	112.6010	0.000	1	113.8810	3.277	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	3:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:C-4:C-4:	C(C[5]C[5]2H)(CC[6a]CC)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(CH3)2	C(C[5]C[5]2H)(CC[6a]CC)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(CH3)2	115.7060	0.000	1	115.7060	0.000	1	115.7060	0.000	1	115.7060	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,3x6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,3x6]C[5]H)(CH3)(H)2	C[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,3x6]C[5]H)(CH3)(H)2	C[5](C[5,3x6]C[6,6,6a]2C[5,6,6])(C[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>,4|C<3>}	C(CC[5]HH)(H)3	112.5260	0.000	1	112.5260	0.000	1	112.5260	0.000	1	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5]C[5]O)(CCHH)(H){1|S<4>,3|C<3>}	C(CC[5]HH)(H)3	117.9050	0.000	1	117.9050	0.000	1	116.2920	5.204	2	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]C[5]N[5]2)(C[5]N[5]C)(CCHH)(H){2|C<4>,4|C<3>}	C(CC[5]HH)(H)3	114.6790	0.000	1	114.6790	0.000	1	116.2920	5.204	2	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]HH)(H)3	112.6070	0.000	1	112.6070	0.000	1	113.9227	4.071	6	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]HH)(H)3	112.5360	0.000	1	112.5360	0.000	1	113.9227	4.071	6	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[5]HH)(H)3	115.6523	0.878	3	114.5983	4.958	4	113.9227	4.071	6	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CCHH)(H){3|C<4>,3|H<1>}	C(CC[5]HH)(H)3	111.4360	0.000	1	114.5983	4.958	4	113.9227	4.071	6	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]N[6]H)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]N[6]H)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[5]HH)(H)3	112.9570	0.000	1	112.9570	0.000	1	112.9570	0.000	1	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]HH)(H)3	114.8718	1.018	5	114.8718	1.036	5	114.7679	1.063	11	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,6]N[5]H)(CH3)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]S)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]HH)(H)3	114.6813	1.130	6	114.6813	1.277	6	114.7679	1.063	11	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:Cl-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2Cl)(CF3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(Cl)	C(CC[5]HH)(F)3	C(C[5]C[5]2Cl)(CF3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(Cl){1|C<3>,2|H<1>}	C(CC[5]HH)(F)3	116.1390	0.000	1	116.1390	0.000	1	116.1390	0.000	1	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2H)(CF3)(H)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH)(H)	C(CC[5]HH)(F)3	C(C[5]C[5]2H)(CF3)(H)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C(CC[5]HH)(F)3	114.7380	0.000	1	114.7380	0.000	1	114.7380	0.000	1	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>}	C(CC[5]HH)(H)3	114.3990	0.000	1	114.3990	0.000	1	113.1096	2.023	8	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>}	C(CC[5]HH)(H)3	112.1930	0.000	1	112.1930	0.000	1	113.1096	2.023	8	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C(CC[5]HH)(H)3	111.9720	0.000	1	111.9720	0.000	1	113.1096	2.023	8	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(H)3	113.3420	0.605	2	113.3420	0.366	2	113.1096	2.023	8	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HN)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HN)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[5]HH)(H)3	115.5320	0.000	1	115.5320	0.000	1	113.1096	2.023	8	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]O[5]CO)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]O[5]CO)(C[5]C[5]O)(CCHH)(H){2|C<4>}	C(CC[5]HH)(H)3	111.1080	0.000	1	111.1080	0.000	1	113.1096	2.023	8	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]S[5]HH)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]S[5]HH)(C[5]N[5]O)(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(H)3	112.9890	0.000	1	112.9890	0.000	1	113.1096	2.023	8	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]N[5]H)(CF3)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(F)3	C(C[5]C[5]N[5]H)(CF3)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHH)(H){1|C<3>}	C(CC[5]HH)(F)3	112.1330	0.000	1	112.1330	0.000	1	112.1330	0.000	1	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(H)3	113.6730	0.479	2	113.6730	0.230	2	112.2230	1.956	12	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HS)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HS)(N[5]C[5]S)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(H)3	112.9460	0.000	1	112.9460	0.000	1	112.2230	1.956	12	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(H)3	112.2035	0.528	2	112.2035	0.279	2	112.2230	1.956	12	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCHH)(H){1|C<3>}	C(CC[5]HH)(H)3	111.7470	0.000	1	111.7470	0.000	1	112.2230	1.956	12	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCHH)(H){1|C<3>}	C(CC[5]HH)(H)3	112.0267	2.066	4	112.0267	4.270	4	112.2230	1.956	12	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H){1|C<3>}	C(CC[5]HH)(H)3	111.5040	0.000	1	111.5040	0.000	1	112.2230	1.956	12	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Te)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Te)(CCHH)(H){1|C<3>}	C(CC[5]HH)(H)3	110.6190	0.000	1	110.6190	0.000	1	112.2230	1.956	12	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:I-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)(I)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHI)(H)	C(CC[5]HI)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)(I)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHI)(H){4|H<1>}	C(CC[5]HI)(H)3	110.2320	0.000	1	110.2320	0.000	1	110.2320	0.000	1	113.5299	3.392	45	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[4,5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[4,5]C[5]H)(CHHO)(H)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(OSi)(H)2	C(C[5]C[4,5]C[5]H)(CHHO)(H)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]O[5]O)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(OSi)(H)2	112.7335	0.554	2	112.7335	0.307	2	112.7335	0.307	2	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CHHO)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5,5,6]C[5]H)(CHHO)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCHH)(H){3|C<4>,3|H<1>}	C(CC[5]HH)(OC)(H)2	114.2430	0.000	1	114.2430	0.000	1	114.2430	0.000	1	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(CC[5]HH)(OH)(H)2	112.4020	0.000	1	112.4020	0.000	1	112.4020	0.000	1	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CN)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CN)(H)2	111.7250	0.000	1	111.7250	0.000	1	111.7250	0.000	1	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(OC)(H)2	112.8970	0.000	1	112.8970	0.000	1	113.4206	0.889	7	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]O[5]O)(CCHH)(H){1|H<1>,3|C<3>}	C(CC[5]HH)(OH)(H)2	113.1020	0.000	1	113.1020	0.000	1	113.4206	0.889	7	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(OC)(H)2	114.9990	0.000	1	114.9990	0.000	1	113.4206	0.889	7	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(OC)(H)2	113.2365	0.882	4	113.2365	0.778	4	113.4206	0.889	7	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CN)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CN)(H)2	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHO)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(OSi)(H)2	C(C[5]C[5]N[5]H)(CHHO)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHH)(H){1|O<1>}	C(CC[5]HH)(OSi)(H)2	113.2955	0.756	8	113.2955	0.572	8	113.2955	0.572	8	113.1505	0.787	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[3x5,6]-4:N[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[3x5,6]N[5]H)(CHHN)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(NCC)(H)2	C(C[5]C[3x5,6]N[5]H)(CHHN)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H){1|O<1>,3|C<4>,3|H<1>}	C(CC[5]HH)(NCC)(H)2	114.9640	1.097	3	114.9640	1.203	3	114.9640	1.203	3	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,3x6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,3x6]C[5]H)(CCHH)(H)2	C[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,3x6]C[5]H)(CCHH)(H)2	C[5](C[5,3x6]C[6,6,6a]C[5,6,6]C[6,6])(C[5]C[5]O)(CCHH)(H){1|C<4>,2|H<1>,3|C<3>}	C(CC[5]HH)(CCH)(H)2	112.7030	0.301	2	112.7030	0.091	2	112.7030	0.091	2	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(COO)(H)2	112.2080	0.000	1	112.2080	0.000	1	113.6695	4.272	2	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CCH)(H)2	115.1310	0.000	1	115.1310	0.000	1	113.6695	4.272	2	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[5]HH)(CCO)(H)2	113.3270	0.000	1	113.3270	0.000	1	113.3270	0.000	1	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HH)(CCC)(H)2	114.9502	1.510	8	115.1059	2.212	9	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HH)(CCC)(H)2	116.3510	0.000	1	115.1059	2.212	9	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCO)(H)2	114.0585	0.291	2	114.0585	0.084	2	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C(CC[5]HH)(COO)(H)2	112.1520	0.000	1	112.1520	0.000	1	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(CCC)(H)2	115.8785	0.674	2	115.8785	0.454	2	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C(CC[5]HH)(CNO)(H)2	114.8202	1.749	10	114.2087	3.030	15	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C(CC[5]HH)(CNO)(H)2	112.9856	0.958	5	114.2087	3.030	15	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,1|C<3>}	C(CC[5]HH)(COO)(H)2	112.8750	0.197	2	112.6828	3.493	5	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<5>,2|C<4>}	C(CC[5]HH)(COO)(H)2	111.9950	0.000	1	112.6828	3.493	5	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,1|C<3>}	C(CC[5]HH)(COO)(H)2	115.4170	0.000	1	112.6828	3.493	5	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]C)(CCHH)(H){1|Co<6>,2|C<4>}	C(CC[5]HH)(COO)(H)2	110.2520	0.000	1	112.6828	3.493	5	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(H){1|C<3>}	C(CC[5]HH)(COO)(H)2	113.2270	0.000	1	113.2270	0.000	1	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(COO)(H)2	112.0185	0.773	2	112.0185	0.597	2	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CC[5]C)(H)2	112.1440	0.000	1	112.8460	1.904	8	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CC[5]C)(H)2	110.8570	0.000	1	112.8460	1.904	8	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HH)(CC[5]C)(H)2	113.2945	1.239	6	112.8460	1.904	8	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]H)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|C<3>}	C(CC[5]HH)(CC[5]H)(H)2	119.7020	0.000	1	119.7020	0.000	1	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(CCH)(H)2	115.5110	0.000	1	115.5110	0.000	1	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]2)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]2)(CCHH)(H){1|S<4>,2|C<4>,2|H<1>}	C(CC[5]HH)(CC[5]C)(H)2	113.5580	0.000	1	113.5580	0.000	1	114.0276	3.690	48	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CC)(N[5]N[5]S)(CCHH)(H){1|C<3>}	C(CC[5]HH)(CCC)(H)2	114.1625	2.063	2	114.1625	4.254	2	114.1592	6.734	5	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<2>,3|H<1>}	C(CC[5]HH)(COO)(H)2	110.3320	0.000	1	110.3320	0.000	1	114.1592	6.734	5	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(CCH)(H)2	116.0695	0.858	2	116.0695	0.736	2	114.1592	6.734	5	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHN)(H)2	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[5]N[5]H)(CHHN)(H)2	C[5](C[5]C[5,6]C[6a]H)(N[5]N[5,6]C)(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[5]HH)(NCH)(H)2	112.2830	0.000	1	112.2830	0.000	1	112.2830	0.000	1	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:I-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHN)(H)(I)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H)	C(CC[5]HI)(NC[6a]C)(H)2	C(C[5]C[5]N[5]H)(CHHN)(H)(I)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHI)(H){1|O<1>}	C(CC[5]HI)(NC[6a]C)(H)2	113.3475	3.494	2	113.3475	12.207	2	113.3475	12.207	2	113.9698	3.652	64	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HH)(CC[5]C)(OH)(H)	113.9930	0.000	1	113.9930	0.000	1	114.1987	4.676	4	114.1987	4.676	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(OC)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCC)(OC)(H)	111.3440	0.000	1	111.3440	0.000	1	114.1987	4.676	4	114.1987	4.676	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCC)(OH)(H)	114.9700	0.000	1	114.9700	0.000	1	114.1987	4.676	4	114.1987	4.676	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(OO)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCC)(OO)(H)	116.4880	0.000	1	116.4880	0.000	1	114.1987	4.676	4	114.1987	4.676	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H)	C(CC[5]BrH)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H){4|H<1>}	C(CC[5]BrH)(CH3)(H)2	116.2300	0.000	1	116.2300	0.000	1	115.4455	1.885	4	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H)	C(CC[5]BrH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H){1|O<1>}	C(CC[5]BrH)(CCHH)(H)2	113.4760	0.000	1	113.4760	0.000	1	115.4455	1.885	4	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H)	C(CC[5]BrH)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H){1|O<1>}	C(CC[5]BrH)(CH3)(H)2	116.0380	0.677	2	116.0380	0.459	2	115.4455	1.885	4	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[3x5,6]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[3x5,6]N[5]H)(CCHH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[3x5,6]N[5]H)(CCHH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.1210	0.000	1	116.1210	0.000	1	116.1210	0.000	1	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]O)(CCHH)(H){2|H<1>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	112.8230	0.000	1	112.8230	0.000	1	113.5895	1.175	2	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|H<1>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	114.3560	0.000	1	114.3560	0.000	1	113.5895	1.175	2	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CN[6]HH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H){1|C<3>,1|N<3>,2|C<4>,5|H<1>}	C(CC[5]HH)(CN[6]HH)(H)2	113.6790	0.000	1	113.4317	0.065	3	113.4317	0.065	3	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CN[6]HH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(H){1|N<4>,3|C<4>,6|H<1>}	C(CC[5]HH)(CN[6]HH)(H)2	113.3080	0.197	2	113.4317	0.065	3	113.4317	0.065	3	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]C[5,6]O)(CCHH)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	114.7970	0.000	1	114.7970	0.000	1	114.4114	6.832	10	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[5]HH)(CCHH)(H)2	117.0270	0.000	1	117.0270	0.000	1	114.4114	6.832	10	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CHHN)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]HH)(CHHN)(H)2	115.0845	0.241	2	115.8025	9.296	4	114.4114	6.832	10	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CHHN)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]HH)(CHHN)(H)2	116.5205	5.076	2	115.8025	9.296	4	114.4114	6.832	10	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(CCHH)(H)2	112.2700	0.418	4	112.2700	0.174	4	114.4114	6.832	10	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]N[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.0020	0.926	2	116.0020	0.858	2	116.0020	0.858	2	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CC[6]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]C)(CCHH)(H)	C(C[6]C[6]O[6]H)(CC[5]HH)(H)2	C(C[5]C[5,6]N[5]H)(CC[6]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]O[5]C)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(C[6]C[6]O[6]H)(CC[5]HH)(H)2	115.7195	0.158	2	115.7195	0.025	2	115.7195	0.025	2	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CH)(C[5]N[5]C)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.5750	0.000	1	116.5750	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|C<4>}	C(CC[5]HH)(CC[5]HO)(H)2	116.0910	0.000	1	116.0910	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]OO)(C[5]C[5,5]H)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]OO)(C[5]C[5,5]H)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	112.4700	0.000	1	112.4700	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5,5,6]CO)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5,5,6]CO)(CC[5]HH)(H)2	115.8080	0.000	1	115.8080	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(CCCH)(H)2	116.9000	0.000	1	116.9000	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CH3)(H)2	115.1880	0.000	1	115.1880	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.6780	0.000	1	114.6780	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CC[6]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CC[6]CH)(H)2	112.9800	0.368	2	112.9800	0.135	2	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){3|H<1>}	C(CC[5]HH)(CCHO)(H)2	114.4655	0.316	2	114.4655	0.100	2	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(H)2	113.9660	0.000	1	113.9660	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.2490	0.000	1	115.2490	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.1980	0.000	1	115.1980	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[6]CH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6]O[5]H)(C[5]C[5]C)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(CC[6]CH)(H)2	113.7310	0.000	1	113.7310	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)(H)2	113.8000	0.000	1	113.8000	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]N[5]O)(CCHH)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	111.6140	0.000	1	111.6140	0.000	1	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]N[5]C)(CCHH)(H){1|O<1>,2|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.8980	0.902	4	114.8980	0.814	4	114.5596	1.877	21	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:P-4:H-1:H-1:	C(C[5]C[5]2H)(CHHP)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(PO3)(H)2	C(C[5]C[5]2H)(CHHP)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(PO3)(H)2	113.6370	0.000	1	113.6370	0.000	1	113.6370	0.000	1	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>}	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	117.1660	0.000	1	117.1660	0.000	1	114.9855	9.509	2	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	112.8050	0.000	1	112.8050	0.000	1	114.9855	9.509	2	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5,6]C[5]H)(C[5]C[5,6]O)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	112.6830	0.000	1	112.6830	0.000	1	113.7206	1.284	5	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]O)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	114.3280	0.000	1	114.3280	0.000	1	113.7206	1.284	5	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]O[5]CC)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	113.8640	1.347	3	113.8640	1.814	3	113.7206	1.284	5	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	114.2630	0.000	1	114.2630	0.000	1	114.2660	0.689	4	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	114.3090	1.434	2	114.2670	1.033	3	114.2660	0.689	4	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	114.1830	0.000	1	114.2670	1.033	3	114.2660	0.689	4	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	S-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CHHS)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C(SC[6a]OO)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CHHS)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(SC[6a]OO)(CC[5]HH)(H)2	113.3840	0.000	1	113.3840	0.000	1	113.3840	0.000	1	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCHH)(H)2	116.0070	0.000	1	116.0070	0.000	1	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	113.9290	0.000	1	113.9290	0.000	1	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CHHO)(H)2	115.6840	0.000	1	115.6840	0.000	1	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]HO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHH)(H){2|C<4>}	C(CC[5]HH)(CC[5]HO)(H)2	115.3480	0.369	2	115.3480	0.136	2	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.0590	3.640	2	115.1427	6.646	3	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.3100	0.000	1	115.1427	6.646	3	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.7740	0.000	1	116.7740	0.000	1	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	112.3020	2.192	2	112.3020	4.805	2	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]N[5,5a]HH)(N[5]C[5,5a]S)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]N[5,5a]HH)(N[5]C[5,5a]S)(CCHH)(H){1|C<3>,1|N<2>}	C(CC[5]HH)(CCHH)(H)2	116.3690	0.000	1	116.3690	0.000	1	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCHH)(H)2	114.3980	1.062	2	114.3980	1.128	2	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHI)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCHI)(H)2	118.4570	2.891	2	118.4570	8.356	2	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]S[5]CH)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]S[5]CH)(N[5]C[5]H)(CCHH)(H){1|S<1>}	C(CC[5]HH)(CCHH)(H)2	114.6250	0.000	1	114.6250	0.000	1	115.2839	4.602	17	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:Si-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CSiHH)(H)2	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCHH)(H)	C(CC[5]HH)(SiC3)(H)2	C(C[5]C[5]N[5]H)(CSiHH)(H)2	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCHH)(H){1|C<4>,2|O<1>}	C(CC[5]HH)(SiC3)(H)2	113.8600	0.000	1	113.8600	0.000	1	113.8600	0.000	1	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[5]HH)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHH)(H)	C(C[5]C[5]N[5]H)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[5]HH)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]H)(CC[5]HH)(H)2	113.1402	0.767	5	113.1402	0.588	5	113.1402	0.588	5	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:I-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)(I)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHI)(H)	C(CC[5]HI)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)(I)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHI)(H){1|C<3>,3|H<1>}	C(CC[5]HI)(CCHH)(H)2	116.2140	0.000	1	116.2140	0.000	1	116.2140	0.000	1	114.5969	3.043	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[3]C[3]O[3]C)(CC[5]HH)(OC)(H)	115.7860	0.000	1	115.7860	0.000	1	115.4320	0.251	2	114.1668	2.326	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	115.0780	0.000	1	115.0780	0.000	1	115.4320	0.251	2	114.1668	2.326	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]N[5]H)(CCHO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)2(OC)(H)	C(C[5]C[5]N[5]H)(CCHO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(CC[5]HH)2(OC)(H)	112.9015	0.569	2	112.9015	0.324	2	112.9015	0.324	2	114.1668	2.326	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<2>,2|H<1>}	C(CC[5]HH)(CCHH)(CCC)(H)	115.8180	0.000	1	115.8180	0.000	1	115.8180	0.000	1	116.8480	2.122	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[5]C[5]N[5]H)(CCHN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCHH)(NCH)(H)	C(C[5]C[5]N[5]H)(CCHN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(NCH)(H)	117.8780	0.000	1	117.8780	0.000	1	117.8780	0.000	1	116.8480	2.122	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:3:3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)2(COO)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)2(COO)2	114.7575	0.118	2	114.7575	0.014	2	115.0072	0.183	4	115.0072	0.183	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:3:3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-3:C-3:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)2(COO)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHH)(H){2|H<1>}	C(CC[5]HH)2(COO)2	115.2570	0.533	2	115.2570	0.284	2	115.0072	0.183	4	115.0072	0.183	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,5]N[5]H)(CCCH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,5]N[5]H)(CCCH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(CC[5]HH)(CH3)2(H)	116.5600	0.000	1	116.5600	0.000	1	116.5600	0.000	1	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(CC[5]HH)(CH3)2(H)	116.5752	1.599	5	116.5752	2.556	5	116.1307	1.446	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(CH3)2(H)	116.3808	0.375	4	115.8131	0.665	7	116.1307	1.446	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,6]N[5]H)(CCCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(CH3)2(H)	115.0563	0.531	3	115.8131	0.665	7	116.1307	1.446	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	116.7570	0.000	1	116.7570	0.000	1	116.7570	0.000	1	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5]O[5])(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5]O[5])(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C(CC[5]HH)(CH3)2(H)	115.4300	0.000	1	115.4300	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CH3)2(H)	116.4740	0.000	1	116.4740	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(CH3)2(H)	115.9310	0.000	1	115.9310	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCHH)(H){1|C<3>}	C(CC[5]HH)(CH3)2(H)	116.2340	0.000	1	116.2340	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CCHH)(H){2|C<4>}	C(CC[5]HH)(CH3)2(H)	112.3890	0.000	1	112.3890	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCHH)(H){1|C<3>}	C(CC[5]HH)(CH3)2(H)	113.6990	0.000	1	113.6990	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCHH)(H){1|C<3>}	C(CC[5]HH)(CH3)2(H)	114.3012	1.318	4	114.3012	1.737	4	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCHH)(H){1|C<3>}	C(CC[5]HH)(CH3)2(H)	114.3340	0.000	1	114.3340	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]P[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]O[5]HH)(N[5]P[5]H)(CCHH)(H){1|N<3>,1|O<1>}	C(CC[5]HH)(CH3)2(H)	114.3730	0.000	1	114.3730	0.000	1	114.6724	1.815	12	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	N[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CCHH)(H){3|C<4>}	C(CC[5]HH)(CH3)2(H)	115.0760	0.000	1	115.0760	0.000	1	115.0760	0.000	1	115.4826	1.990	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5,5,6]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5,5,6]N[5]H)(CCCO)(H)2	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)2(OC)	C(C[5]C[5,5,6]N[5]H)(CCCO)(H)2	C[5](C[5,5,6]C[5,6]2C[5])(N[5]C[5]C)(CCHH)(H){3|C<4>,7|H<1>}	C(CC[5]HH)(CH3)2(OC)	116.7010	0.000	1	116.7010	0.000	1	116.7010	0.000	1	115.0600	1.269	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]2H)(CCCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(CCCH)(CCHH)(OH)	C(C[5]C[5]2H)(CCCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){2|C<4>}	C(CC[5]HH)(CCCH)(CCHH)(OH)	114.3735	0.315	2	114.3735	0.099	2	114.5130	0.108	3	115.0600	1.269	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]2H)(CCCO)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(CH3)(OH)	C(C[5]C[5]2H)(CCCO)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(CCHH)(CH3)(OH)	114.7920	0.000	1	114.7920	0.000	1	114.5130	0.108	3	115.0600	1.269	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:N-3:	C(C[5]C[5]N[5]H)(CCCN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(CH3)2(NCH)	C(C[5]C[5]N[5]H)(CCCN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CH3)2(NCH)	116.8580	0.000	1	116.8580	0.000	1	116.8580	0.000	1	116.8580	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClCH)(H)	C(CC[5]ClH)(CH3)3	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClCH)(H){1|O<1>,2|H<1>}	C(CC[5]ClH)(CH3)3	117.2130	0.000	1	117.2130	0.000	1	117.2130	0.000	1	117.0777	0.020	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5,5]C[5]H)(CC3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)3	C(C[5]C[5,5]C[5]H)(CC3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(CC[5]HH)(CH3)3	117.0100	0.113	2	117.0100	0.013	2	117.0100	0.013	2	117.0777	0.020	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CCHH)(CN){1|S<4>,2|C<3>,2|H<1>}	C(CC[5]HH)(H)3	113.3950	0.000	1	113.3950	0.000	1	113.3950	0.000	1	114.4770	0.998	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(CC[5]HH)(H)3	C(C[5]C[5]2O)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){1|C<4>,1|H<1>}	C(CC[5]HH)(H)3	115.0180	0.489	2	115.0180	0.239	2	115.0180	0.239	2	114.4770	0.998	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2O)(CHHO)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5]2O)(CHHO)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(OH){1|H<1>,2|C<3>}	C(CC[5]HH)(OH)(H)2	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	117.5220	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:2:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C-4:O-2:O-2:H-1:	C(C[5]C[5,6a]C[5,5]C)(CHOO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C(CC[5]HH)(OC)2(H)	C(C[5]C[5,6a]C[5,5]C)(CHOO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C(CC[5]HH)(OC)2(H)	114.8750	0.137	2	114.8750	0.019	2	114.8750	0.019	2	114.8750	0.019	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CN){4|H<1>}	C(CC[5]HH)(CC[6a]O)(H)2	113.3123	0.686	4	113.3123	0.470	4	113.3123	0.470	4	113.9968	2.696	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){3|H<1>}	C(CC[5]HH)(CCC)(H)2	116.7350	0.000	1	116.7350	0.000	1	116.7350	0.000	1	113.9968	2.696	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6,6]C[5]O)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(OH)	C(CC[5]HH)(CN[6]HH)(H)2	C(C[5]C[5,6,6]C[5]O)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]O)(CCHH)(OH){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C(CC[5]HH)(CN[6]HH)(H)2	118.1700	0.000	1	118.1700	0.000	1	118.1700	0.000	1	116.0260	3.448	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(OH)	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C(C[5]C[5]2O)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(OH){1|C<4>,1|O<1>}	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	114.9540	0.000	2	114.9540	0.000	2	114.9540	0.000	2	116.0260	3.448	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2O)(CCHO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH)	C(CC[5]CH)(CC[5]HH)(OH)(H)	C(C[5]C[5]2O)(CCHO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>}	C(CC[5]CH)(CC[5]HH)(OH)(H)	117.7777	0.670	3	117.7777	0.448	3	117.7777	0.448	3	117.7777	0.448	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:C-4:O-2:	C(C[5]C[5]2O)(CCCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(CC[5]HH)(CCCH)(CCHH)(OH)	C(C[5]C[5]2O)(CCCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){2|C<4>}	C(CC[5]HH)(CCCH)(CCHH)(OH)	118.9940	0.000	1	118.9940	0.000	1	118.9940	0.000	1	117.7130	3.282	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:2:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:C-4:O-2:	C(C[5]C[5]2O)(CC[5]CO)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(OH)	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	C(C[5]C[5]2O)(CC[5]CO)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(OH){1|H<1>,1|O<2>,3|C<4>}	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	116.4320	0.000	1	116.4320	0.000	1	116.4320	0.000	1	117.7130	3.282	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	115.4490	0.000	1	115.4490	0.000	1	115.4490	0.000	1	115.0633	3.204	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	113.1120	0.000	1	113.1120	0.000	1	114.8705	6.185	2	115.0633	3.204	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	116.6290	0.000	1	116.6290	0.000	1	114.8705	6.185	2	115.0633	3.204	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(COO){1|C<4>,1|O<2>,2|C<3>}	C(CC[5]HH)(H)3	114.8280	0.000	1	114.8280	0.000	1	114.8280	0.000	1	113.3575	4.325	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C(CC[5]HH)(H)3	111.8870	0.000	1	111.8870	0.000	1	111.8870	0.000	1	113.3575	4.325	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[3,5]-4:N[5]-3:C-4:C-3:	C-4:S-2:H-1:H-1:	C(C[5]C[3,5]N[5]C)(CHHS)(H)2	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(SC)(H)2	C(C[5]C[3,5]N[5]C)(CHHS)(H)2	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO){3|C<3>,3|H<1>}	C(CC[5]HH)(SC)(H)2	114.1950	0.000	1	114.1950	0.000	1	114.1950	0.000	1	113.9347	0.604	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-2:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO)	C(CC[5]HH)(CN)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C(CC[5]HH)(CN)(H)2	114.5480	0.000	1	114.5480	0.000	1	113.8045	1.106	2	113.9347	0.604	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-2:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO)	C(CC[5]HH)(CN)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(CCO){1|C<3>,2|H<1>}	C(CC[5]HH)(CN)(H)2	113.0610	0.000	1	113.0610	0.000	1	113.8045	1.106	2	113.9347	0.604	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]N[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5,5]N[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]HH)(COO)(H)2	112.6180	0.000	1	112.6180	0.000	1	112.6180	0.000	1	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(CC[5]HH)(CC[5]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,4|C<4>}	C(CC[5]HH)(CC[5]O)(H)2	116.1490	0.000	1	116.1490	0.000	1	117.0070	1.472	2	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(CC[5]HH)(CC[6]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6,6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,1|H<1>,3|C<4>}	C(CC[5]HH)(CC[6]O)(H)2	117.8650	0.000	1	117.8650	0.000	1	117.0070	1.472	2	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(COO){1|H<1>,3|C<4>}	C(CC[5]HH)(CCO)(H)2	115.4990	0.000	1	115.4990	0.000	1	115.3484	0.470	10	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO)	C(CC[5]HH)(COS)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(COO){2|C<3>}	C(CC[5]HH)(COS)(H)2	115.0450	0.000	1	115.0450	0.000	1	115.3484	0.470	10	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C(CC[5]HH)(CCO)(H)2	115.8610	0.738	2	115.8610	0.545	2	115.3484	0.470	10	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CNO){4|H<1>}	C(CC[5]HH)(CCO)(H)2	115.2030	0.764	6	115.2030	0.583	6	115.3484	0.470	10	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC)	C(CC[5]HH)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C(CC[5]HH)(NCS)(H)2	114.2415	0.374	2	114.2415	0.140	2	114.3869	0.233	9	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]HH)(NC[6]S)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C(CC[5]HH)(NC[6]S)(H)2	113.9975	0.036	2	113.9975	0.001	2	114.3869	0.233	9	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]HH)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|C<4>,3|H<1>}	C(CC[5]HH)(NCS)(H)2	115.1460	0.079	2	114.6008	0.288	5	114.3869	0.233	9	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]HH)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){1|H<1>,3|C<4>}	C(CC[5]HH)(NCS)(H)2	113.9210	0.000	1	114.6008	0.288	5	114.3869	0.233	9	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC)	C(CC[5]HH)(NCS)(H)2	C(C[5]C[5]2C)(CHHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(CCC){2|C<4>,2|H<1>}	C(CC[5]HH)(NCS)(H)2	114.3955	0.054	2	114.6008	0.288	5	114.3869	0.233	9	114.9817	1.233	22	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C-4:F-1:F-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-4:F-1:F-1:	C(C[5]C[5]2C)(CCFF)(F)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO)	C(CC[5]FF)(CCFF)(F)2	C(C[5]C[5]2C)(CCFF)(F)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCFF)(COO){2|C<3>}	C(CC[5]FF)(CCFF)(F)2	116.4610	1.421	2	116.4610	2.020	2	116.4610	2.020	2	115.4913	1.234	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(C[5]N[5,6]O)(CCHH)(COO){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCHH)(H)2	115.6907	0.279	3	115.6907	0.078	3	115.6907	0.078	3	115.4913	1.234	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5]O)(CCHH)(COO){1|C<3>,1|H<1>,1|O<2>}	C(CC[5]HH)(CCHH)(H)2	114.2225	0.100	2	114.2225	0.010	2	114.2225	0.010	2	115.4913	1.234	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2N)(CCCH)(H)2	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]2N)(CCCH)(H)2	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH){2|H<1>}	C(CC[5]HH)(CH3)2(H)	118.4185	0.071	2	118.4185	0.005	2	118.4185	0.005	2	117.4280	3.895	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO){1|O<1>,2|H<1>}	C(CC[5]HH)(CH3)2(H)	114.8340	0.000	1	114.8340	0.000	1	116.9327	5.509	4	117.4280	3.895	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]HH)(CH3)2(H)	116.8180	0.000	1	118.5275	5.845	2	116.9327	5.509	4	117.4280	3.895	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	C(CC[5]HH)(CH3)2(H)	120.2370	0.000	1	118.5275	5.845	2	116.9327	5.509	4	117.4280	3.895	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:3:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]C)(CCCH)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|O<1>,3|C<3>}	C(CC[5]HH)(CH3)2(H)	115.8420	0.000	1	115.8420	0.000	1	116.9327	5.509	4	117.4280	3.895	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2C)(CF3)(F)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF)	C(CC[5]FF)(F)3	C(C[5]C[5]2C)(CF3)(F)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF){1|C<4>,2|H<1>}	C(CC[5]FF)(F)3	118.9470	0.484	2	118.9470	0.234	2	118.9470	0.234	2	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(CH3){1|C<3>,1|C<4>,3|H<1>}	C(CC[5]HH)(H)3	115.3140	0.000	1	115.3140	0.000	1	115.3140	0.000	1	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2{1|C<4>,2|H<1>}	C(CC[5]HH)(H)3	115.1230	0.000	1	115.1230	0.000	1	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]B)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]B)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.6059	1.209	8	115.6059	1.462	8	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Be)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.9832	0.812	4	115.9832	0.660	4	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]C)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.3743	1.083	23	115.3743	1.173	23	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Cu)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Cu)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.3773	0.819	4	115.3773	0.671	4	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Ir)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Ir)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.5215	1.127	4	115.5215	1.269	4	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Se)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]Se)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.2500	0.563	2	115.2500	0.317	2	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]C)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]C)(CCHH)2{1|C<3>}	C(CC[5]HH)(H)3	116.3155	1.753	2	116.3155	3.073	2	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]C)(CCHH)(CH3){1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C(CC[5]HH)(H)3	113.4410	0.000	1	113.4410	0.000	1	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)2{1|C<4>,1|N<3>,2|C<3>}	C(CC[5]HH)(H)3	115.1505	1.487	2	115.1505	2.211	2	115.4506	1.137	51	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[6a]-3:C[5]-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[6a]C[5]2)(CH3)(H)2	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)(CCHH){1|O<2>,4|C<3>,5|H<1>}	C(CC[5]HH)(H)3	116.8485	0.426	2	116.8485	0.182	2	116.8485	0.182	2	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)(CHHO){1|O<1>,2|H<1>}	C(CC[5]HH)(H)3	117.0180	0.000	1	117.0180	0.000	1	116.6261	0.622	8	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,2|C<4>}	C(CC[5]HH)(H)3	116.1185	0.371	2	116.7902	0.429	6	116.6261	0.622	8	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]O)(CCHH)2{1|H<1>,3|C<4>}	C(CC[5]HH)(H)3	117.1260	0.467	4	116.7902	0.429	6	116.6261	0.622	8	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHH)(CHHO)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHH)(CHHO){1|O<1>}	C(CC[5]HH)(H)3	115.2500	0.000	1	115.2500	0.000	1	116.6261	0.622	8	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:I-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(H)(I)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHI)(CH3)	C(CC[5]HI)(H)3	C(C[5]C[5]N[5]C)(CH3)(H)(I)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCHI)(CH3){1|O<1>}	C(CC[5]HI)(H)3	115.3630	0.000	1	115.3630	0.000	1	115.3630	0.000	1	115.7424	1.493	65	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C-2:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(CN)(H)2	C(C[5]C[5]N[5]C)(CCHH)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>}	C(CC[5]HH)(CN)(H)2	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3){1|Br<1>,1|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CC[6a]O)(H)2	117.0860	0.000	1	117.0125	0.011	2	117.0125	0.011	2	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3)	C(CC[5]HH)(CC[6a]O)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]O)(CCHH)(CH3){1|Cl<1>,1|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CC[6a]O)(H)2	116.9390	0.000	1	117.0125	0.011	2	117.0125	0.011	2	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:F-1:F-1:	C(C[5]C[5]2C)(CCFF)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(COO)(F)2	C(C[5]C[5]2C)(CCFF)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C(CC[5]HH)(COO)(F)2	119.4056	1.826	7	119.4056	3.335	7	119.4056	3.335	7	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CHHO){1|C<4>,1|H<1>}	C(CC[5]HH)(CC[5]C)(H)2	116.1890	0.000	1	116.1890	0.000	1	115.2973	1.351	11	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<4>,1|H<1>}	C(CC[5]HH)(CNO)(H)2	115.6294	0.669	5	115.6294	0.447	5	115.2973	1.351	11	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<4>,1|H<1>}	C(CC[5]HH)(COO)(H)2	114.1930	0.000	1	113.3155	1.540	2	115.2973	1.351	11	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<4>,1|H<1>}	C(CC[5]HH)(COO)(H)2	112.4380	0.000	1	113.3155	1.540	2	115.2973	1.351	11	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2{4|H<1>}	C(CC[5]HH)(CCO)(H)2	115.7677	0.396	3	115.7677	0.157	3	115.2973	1.351	11	116.9067	5.566	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5,5,6]-4:C-4:H-1:H-1:	C(CC[5,5,6]HH)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[5,5,6]C[5,6]2O[5,5])(CC[5]HH)(H)2	C(CC[5,5,6]HH)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C(C[5,5,6]C[5,6]2O[5,5])(CC[5]HH)(H)2	117.1810	0.000	1	117.1810	0.000	1	117.1810	0.000	1	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	C(CC[5]BrH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3){4|H<1>}	C(CC[5]BrH)(CCHH)(H)2	114.0400	0.000	1	114.0400	0.000	1	115.6405	5.123	2	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	C(CC[5]BrH)(CCCH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3){1|O<1>}	C(CC[5]BrH)(CCCH)(H)2	117.2410	0.000	1	117.2410	0.000	1	115.6405	5.123	2	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	117.8140	0.000	1	117.7085	0.022	2	117.7085	0.022	2	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]C)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]2H)(C[5]C[5]O)(CCHH)(CH3){2|H<1>,2|O<2>,3|C<4>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	117.6030	0.000	1	117.7085	0.022	2	117.7085	0.022	2	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3)	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[5]C[5]O[5]C)(CC[5]HH)(H)2	118.2458	0.206	4	118.2458	0.042	4	118.2458	0.042	4	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(CCHH)(CHHO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]H)(CCHH)(CHHO){1|H<1>,2|O<2>}	C(CC[5]HH)(CCHH)(H)2	115.8920	0.000	1	115.8920	0.000	1	116.4502	1.086	9	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.7270	0.000	1	116.7270	0.000	1	116.4502	1.086	9	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)2{4|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.9030	0.678	3	116.9030	0.460	3	116.4502	1.086	9	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2	C(CC[5]HH)(CHHN)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)2{1|C<4>,2|H<1>}	C(CC[5]HH)(CHHN)(H)2	115.8570	0.000	1	115.8570	0.000	1	116.4502	1.086	9	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.2890	1.780	3	116.2890	3.168	3	116.4502	1.086	9	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCHH)(CH3)	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCHH)(CH3){1|C<3>,2|O<2>,3|H<1>}	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	118.1500	0.000	1	118.1500	0.000	1	116.8205	3.535	2	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(C[6]C[6]2C)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[6]C[6]2C)(CC[5]HH)(H)2	115.4910	0.000	1	115.4910	0.000	1	116.8205	3.535	2	116.9277	1.638	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:3:4:4:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-4:C-4:C-4:	C(C[5]C[5]2C)(CC3)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C(CC[5]HH)(CCHH)(CH3)2	C(C[5]C[5]2C)(CC3)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C(CC[5]HH)(CCHH)(CH3)2	121.2795	0.114	2	121.2795	0.013	2	121.2795	0.013	2	121.2795	0.013	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH)	C(CC[5]HH)(CC3)(H)2	C(C[5]C[5,5]O[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(CC[5,5]HH)(O[5]C[5])(CCHH){2|C<4>,2|H<1>,3|O<2>}	C(CC[5]HH)(CC3)(H)2	116.1580	0.000	1	116.1580	0.000	1	116.1580	0.000	1	114.2308	2.709	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[3]HH)(H)2	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH)	C(C[3]C[3]2C)(CC[5]HH)(H)2	C(C[5]C[5]O[5]C)(CC[3]HH)(H)2	C[5](C[5]C[5]CH)(CC[5,5]HO)(O[5]C[5])(CCHH){1|C<4>,1|O<1>,1|O<2>}	C(C[3]C[3]2C)(CC[5]HH)(H)2	113.0730	0.596	3	113.0730	0.355	3	113.0730	0.355	3	114.2308	2.709	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:2:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O[5])(CCHH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2O[5])(CCHH)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]HH)(O[5]C[5])(CCHH){1|O<1>,3|H<1>,4|C<4>}	C(CC[5]HH)(CCHH)(H)2	115.7770	0.000	1	115.7770	0.000	1	115.7770	0.000	1	114.2308	2.709	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	3:3:4:1:	C-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	B[6a]-3:B[5]-3:C-4:H-1:	C(CB[6a]B[5]H)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)2(CCHH)(H)	C(B[6a]N[6a]2)(B[5]O[5]2)(CC[5]HH)(H)	C(CB[6a]B[5]H)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	C(B[6a]N[6a]2)(B[5]O[5]2)(CC[5]HH)(H)	113.4800	0.393	3	113.4800	0.154	3	113.4800	0.154	3	113.4800	0.154	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(H)	C(C[5]C[5]2)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C(C[5]C[5]2)(CC[5]HH)(H)2	114.1225	0.515	2	114.1225	0.266	2	114.1225	0.266	2	114.9951	2.821	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	115.6510	0.000	1	117.4305	6.333	2	117.4305	6.333	2	114.9951	2.821	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5,5]C[5])(CC[5]HH)(H)2	119.2100	0.000	1	117.4305	6.333	2	117.4305	6.333	2	114.9951	2.821	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-3:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C(C[6]C[5,6]2)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[6]C[5,6]2)(CC[5]HH)(H)2	115.6890	0.000	1	115.6890	0.000	1	115.6890	0.000	1	114.9951	2.821	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.3585	1.031	6	114.3585	1.062	6	114.3585	1.062	6	114.9951	2.821	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	C(CC[5]ClH)(H)3	C(C[5]C[5]2H)(CH3)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	C(CC[5]ClH)(H)3	113.5797	0.479	3	113.5797	0.229	3	113.5797	0.229	3	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:F-1:F-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2H)(CF3)(F)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCFF)(H)	C(CC[5]FF)(F)3	C(C[5]C[5]2H)(CF3)(F)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCFF)(H){4|H<1>}	C(CC[5]FF)(F)3	114.8750	0.000	1	114.8750	0.000	1	114.8750	0.000	1	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	B[5]-4:P[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]B[5]P[5]H)(CH3)(H)2	C[5](B[5]C[6a]2O[5])(P[5]C[6a]2C[5])(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]B[5]P[5]H)(CH3)(H)2	C[5](B[5]C[6a]2O[5])(P[5]C[6a]2C[5])(CCHH)(H){1|H<1>,9|C<3>}	C(CC[5]HH)(H)3	114.5070	2.506	2	114.5070	6.280	2	114.5070	6.280	2	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[4,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[4,5]C[5]H)(CH3)(H)2	C[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5,5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[4,5]C[5]H)(CH3)(H)2	C[5](C[4,5]C[4,5,5]C[4,5]H)(C[5]C[5,5]HH)(CCHH)(H){1|O<2>,2|H<1>,3|C<4>}	C(CC[5]HH)(H)3	113.5160	0.000	1	113.5160	0.000	1	113.6765	0.052	2	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[4,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[4,5]C[5]H)(CH3)(H)2	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[4,5]C[5]H)(CH3)(H)2	C[5](C[4,5]C[4,5]2H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(H)3	113.8370	0.000	1	113.8370	0.000	1	113.6765	0.052	2	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CH3)(H)2	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5,6]C[5]H)(CH3)(H)2	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|C<4>,4|H<1>}	C(CC[5]HH)(H)3	113.0720	0.000	1	113.0720	0.000	1	113.0720	0.000	1	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]2H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]2H)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]3)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|N<3>,1|O<2>,2|O<1>,3|H<1>}	C(CC[5]HH)(H)3	112.7150	0.000	1	112.7150	0.000	1	112.7150	0.000	1	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[5]HH)(H)3	112.0270	0.000	1	112.0270	0.000	1	112.0270	0.000	1	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCHH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(H)3	113.3930	0.000	1	113.3930	0.000	1	112.9476	0.427	10	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HH)(H)3	112.0510	0.000	1	112.0510	0.000	1	112.9476	0.427	10	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<4>,3|H<1>}	C(CC[5]HH)(H)3	111.6070	0.000	1	111.6070	0.000	1	112.9476	0.427	10	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(CC[5]HH)(H)3	113.1650	0.000	1	113.1650	0.000	1	112.9476	0.427	10	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[5]HH)(H)3	113.3818	0.176	4	113.3818	0.031	4	112.9476	0.427	10	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(CC[5]HH)(H)3	113.1270	0.000	1	113.1270	0.000	1	112.9476	0.427	10	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]2H)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(H)3	112.6060	0.000	1	112.6060	0.000	1	112.9476	0.427	10	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:I-1:	C(C[5]C[5]2H)(CHHI)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(H)2(I)	C(C[5]C[5]2H)(CHHI)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(CC[5]HH)(H)2(I)	113.0650	0.000	1	113.0650	0.000	1	113.0650	0.000	1	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]N[5]H)(CH3)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]HH)(H)3	111.7830	0.037	2	111.7830	0.001	2	111.7830	0.001	2	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)(H)2	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(H)3	C(C[5]C[5]P[5]H)(CH3)(H)2	C[5](P[5]C[6a]C[5]Rh)(C[5]C[5]HH)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]HH)(H)3	113.6674	0.544	8	113.6674	0.296	8	113.6674	0.296	8	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:H-1:I-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(H)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H)	C(CC[5]HI)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(H)(I)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHI)(H){2|C<4>,5|H<1>}	C(CC[5]HI)(H)3	115.6375	2.563	2	115.6375	6.570	2	115.6375	6.570	2	113.4269	1.350	34	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H)	C(CC[5]ClH)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]ClH)(OC)(H)2	116.3560	0.000	1	116.3560	0.000	1	116.3560	0.000	1	113.3652	4.388	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]HH)(OH)(H)2	112.6220	0.000	1	112.6220	0.000	1	112.9520	0.218	2	113.3652	4.388	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(CC[5]HH)(OC)(H)2	113.2820	0.000	1	113.2820	0.000	1	112.9520	0.218	2	113.3652	4.388	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CN)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CN)(H)2	114.7730	0.000	1	114.7730	0.000	1	114.7730	0.000	1	113.3652	4.388	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[5]H)(CCHH)(H)	C(CC[5]HH)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[5]H)(CCHH)(H){1|H<1>,2|C<4>,4|C<3>}	C(CC[5]HH)(OH)(H)2	113.0060	0.000	1	113.0060	0.000	1	111.5790	4.073	2	113.3652	4.388	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|C<3>}	C(CC[5]HH)(OC)(H)2	110.1520	0.000	1	110.1520	0.000	1	111.5790	4.073	2	113.3652	4.388	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3]2C[5])(C[5]C[3]O[5]H)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3]2C[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	C(CC[5]HH)(CCC)(H)2	114.9670	0.000	1	114.9670	0.000	1	114.9670	0.000	1	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[4,5]-4:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[4,5]C[5]H)(CHHN)(H)2	C[5](C[4,5]C[4,6a]C[4,5]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(NCH)(H)2	C(C[5]C[4,5]C[5]H)(CHHN)(H)2	C[5](C[4,5]C[4,6a]C[4,5]H)(C[5]C[5]HH)(CCHH)(H){2|C<3>,3|H<1>}	C(CC[5]HH)(NCH)(H)2	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5,5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCC)(H)2	113.1990	0.000	1	113.1990	0.000	1	112.5930	0.734	2	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCC)(H)2	111.9870	0.000	1	111.9870	0.000	1	112.5930	0.734	2	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HH)(CCC)(H)2	115.7900	0.916	6	115.7900	0.838	6	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HH)(CCHH)(H){1|H<1>,3|C<4>}	C(CC[5]HH)(CCH)(H)2	112.1930	0.000	1	112.1930	0.000	1	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(CCH)(H)2	113.1620	0.000	1	113.1620	0.000	1	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCC)(H)2	113.3787	0.700	3	113.3787	0.490	3	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(COO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CCHH)(H){2|C<3>}	C(CC[5]HH)(COO)(H)2	112.7440	0.000	2	112.7440	0.000	2	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCO)(H)2	113.4980	0.000	1	113.4980	0.000	1	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)2(CCHH)(H)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)2(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCO)(H)2	113.2020	0.561	2	113.2020	0.315	2	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CC[5]C)(H)2	112.7583	0.676	4	112.6254	0.431	5	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CC[5]C)(H)2	112.0940	0.000	1	112.6254	0.431	5	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HH)(CC[5]C)(H)2	112.9415	1.828	2	112.9415	3.341	2	113.6796	2.223	23	113.5745	2.199	27	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCO)(OC)(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[3x5]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<1>,2|O<2>}	C(CC[5]HH)(CCO)(OC)(H)	113.0450	0.000	1	113.0450	0.000	1	114.3745	3.535	2	114.6930	3.849	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[3]O[5]H)(CCHH)(H)	C(CC[5]HH)(CCC)(OH)(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>,1|O<2>,3|H<1>}	C(CC[5]HH)(CCC)(OH)(H)	115.7040	0.000	1	115.7040	0.000	1	114.3745	3.535	2	114.6930	3.849	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CCC)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HH)(CCC)(OH)(H)	115.2639	1.223	10	115.2639	1.496	10	114.7509	4.242	11	114.6930	3.849	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(CCC)(OO)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCC)(OO)(H)	109.6210	0.000	1	109.6210	0.000	1	114.7509	4.242	11	114.6930	3.849	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H)	C(CC[5]BrH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]BrH)(CH3)(H)2	112.3170	0.000	1	112.3170	0.000	1	112.3170	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H)	C(CC[5]ClH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H){1|S<4>,2|H<1>}	C(CC[5]ClH)(CH3)(H)2	114.8350	0.000	1	114.8350	0.000	1	114.7245	0.024	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	C(CC[5]ClH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	C(CC[5]ClH)(CH3)(H)2	114.6140	0.000	1	114.6140	0.000	1	114.7245	0.024	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	B[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]B[5,5]C[5]H)(CCHH)(H)2	C[5](B[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]B[5,5]C[5]H)(CCHH)(H)2	C[5](B[5,5]C[5,6a]N[5,5]H)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	116.2750	0.000	1	116.2750	0.000	1	116.2750	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5,5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[3,5]C[5,5]H)(CC[5]HH)(H)2	C[5](C[3,5]C[3]C[5]O[3])(C[5,5]C[5,5]O[5]H)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[3,5]C[5,5]H)(CC[5]HH)(H)2	C[5](C[3,5]C[3]C[5]O[3])(C[5,5]C[5,5]O[5]H)(CCHH)(H){3|C<4>,4|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	116.1470	0.000	1	116.1470	0.000	1	116.1470	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3,5]C[3]N)(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3,5]C[3]N)(C[5]C[5]CC)(CCHH)(H){5|H<1>}	C(CC[5]HH)(CCHH)(H)2	117.0400	0.000	1	117.0400	0.000	1	117.5980	0.623	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CC[6]HO)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(H)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CC[6]HO)(H)2	118.1560	0.000	1	118.1560	0.000	1	117.5980	0.623	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	112.5580	0.000	1	112.5580	0.000	1	114.3457	7.199	7	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.6010	0.000	1	114.6010	0.000	1	114.3457	7.199	7	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCHH)(H){1|C<3>,1|O<2>,5|H<1>}	C(CC[5]HH)(CCHH)(H)2	112.8580	0.000	1	112.8580	0.000	1	114.3457	7.199	7	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCCH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HH)(CCCH)(H)2	109.9910	0.000	1	109.9910	0.000	1	114.3457	7.199	7	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(H){1|C<2>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	117.4450	0.000	1	117.4450	0.000	1	114.3457	7.199	7	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CC[5]HS)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,6|H<1>}	C(CC[5]HH)(CC[5]HS)(H)2	116.4040	0.000	1	116.4835	0.013	2	114.3457	7.199	7	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CC[5]HS)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HH)(CCHH)(H){2|C<4>,6|H<1>}	C(CC[5]HH)(CC[5]HS)(H)2	116.5630	0.000	1	116.4835	0.013	2	114.3457	7.199	7	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	113.7965	0.252	4	113.7965	0.064	4	114.6277	3.104	14	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	112.8870	0.562	3	112.8870	0.316	3	114.6277	3.104	14	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2O)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2O)(CC[5]HH)(H)2	112.1360	0.000	1	112.1360	0.000	1	114.6277	3.104	14	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H){2|C<4>,3|H<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	116.4725	0.588	4	116.4725	0.346	4	114.6277	3.104	14	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]CO)(CCHH)(H){2|C<4>,3|H<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	116.4575	0.343	2	116.4575	0.118	2	114.6277	3.104	14	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[6]C[5,6]C[6]H)(CC[5]HH)(H)2	114.9380	0.000	1	114.9380	0.000	1	114.3045	0.803	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C[5](C[5,5]C[5,6,6]C[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C(C[5]C[5,5]C[5]H)(CC[6]HH)(H)2	C[5](C[5,5]C[5,6,6]C[5,5]O)(C[5]C[5]HH)(CCHH)(H){3|H<1>,4|C<4>}	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	113.6710	0.000	1	113.6710	0.000	1	114.3045	0.803	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H)	C(CC[5]HH)(CN[6]HH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H){1|N<3>,1|O<2>,3|C<4>,5|H<1>}	C(CC[5]HH)(CN[6]HH)(H)2	114.6325	0.489	2	114.6325	0.239	2	114.7870	1.177	4	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5,6,6]C[5]H)(CCHH)(H)2	C[5](C[5,6,6]C[5,6]C[6,6]C[6])(C[5]C[5]HH)(CCHH)(H){1|H<1>,2|O<1>,2|O<2>,3|C<4>}	C(CC[5]HH)(CH3)(H)2	114.9415	1.788	2	114.9415	3.198	2	114.7870	1.177	4	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H)	C(CC[5]HH)(CCHO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]HH)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]HH)(CCHO)(H)2	111.2930	0.000	1	111.2930	0.000	1	111.2930	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6,6]C[5,6]C)(C[5]N[5,6]HH)(CCHH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	116.7260	0.000	1	116.7260	0.000	1	116.7260	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCHH)(H)	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HH)(H)2	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|H<1>,2|C<4>}	C(C[6]C[5,6]C[6]O)(CC[5]HH)(H)2	116.1450	0.000	1	116.1450	0.000	1	116.1450	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:F-1:F-1:	C(C[5]C[5]2H)(CCFF)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CCFF)(F)2	C(C[5]C[5]2H)(CCFF)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CCFF)(F)2	114.0780	0.000	1	114.0780	0.000	1	114.0780	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3,5]O[5]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]CH)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[3,5]O[5]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[5]CH)(CC[5]HH)(H)2	115.5317	0.508	3	115.5317	0.258	3	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[4,5,5,3x6]CH)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[4,4,5,6,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C(CC[4,5,5,3x6]CH)(CC[5]HH)(H)2	114.5960	0.000	1	114.5960	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5,5]CO)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5,6]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C(CC[5,5]CO)(CC[5]HH)(H)2	117.9010	0.000	1	117.9010	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HH)(CCHH)(H){1|C<4>,1|N<2>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.2020	0.000	1	114.2020	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]HH)(CCHH)(H){1|O<1>,1|S<2>,3|C<3>}	C(CC[5]HH)(CH3)(H)2	112.5490	0.000	1	112.5490	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CCHH)(H){2|H<1>,2|S<2>}	C(CC[5]HH)(CCHH)(H)2	115.5115	0.098	2	115.5115	0.010	2	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,5]HO)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|O<2>}	C(CC[5]HH)(CCHH)(H)2	119.3140	0.000	1	119.3140	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.8200	0.000	1	114.8200	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	118.4130	0.000	1	118.4130	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CCHH)(H)2	115.2850	0.000	1	121.2295	70.674	2	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<2>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	127.1740	0.000	1	121.2295	70.674	2	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.3280	0.000	1	115.3280	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(CCHO)(H)2	113.5780	0.000	1	113.5780	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCCH)(H)2	113.0725	0.112	2	113.0725	0.013	2	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(CC[5]CO)(CC[5]HH)(H)2	114.3640	0.000	1	114.3640	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.6260	0.000	1	114.6260	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCCO)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCCO)(H)2	115.7910	0.000	1	115.7910	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	118.1910	0.000	1	115.4245	15.307	2	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(H)2	112.6580	0.000	1	115.4245	15.307	2	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCCH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCCH)(H)2	112.1490	0.000	1	112.1490	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHH)(H){1|C<4>,1|O<2>}	C(CC[5]HH)(CH3)(H)2	115.3075	0.026	2	115.3075	0.001	2	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCHH)(H)2	115.7700	0.000	1	115.7700	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(CCHH)(H)2	117.2970	0.000	1	117.2970	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H)	C(CC[5]CH)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]BrC)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>}	C(CC[5]CH)(CC[5]HH)(H)2	112.0780	0.000	1	112.0780	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CO)(CC[5]HH)(H)2	113.8950	0.910	3	114.2310	1.003	4	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,3|C<4>}	C(CC[5]CO)(CC[5]HH)(H)2	115.2390	0.000	1	114.2310	1.003	4	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H){1|N<2>,2|H<1>,3|C<3>}	C(CC[5]HH)(CCHH)(H)2	114.1700	0.000	1	114.1700	0.000	1	115.3399	7.484	34	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	114.5290	0.000	1	114.5290	0.000	1	114.6410	0.627	9	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|H<1>}	C(C[3]C[3]O[3]C)(CC[5]HH)(H)2	116.4550	0.000	1	116.4550	0.000	1	114.6410	0.627	9	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	113.9943	0.394	3	114.3979	0.216	7	114.6410	0.627	9	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[3]HH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[3]C[3,5]O[3]C)(CC[5]HH)(H)2	114.7005	0.208	4	114.3979	0.216	7	114.6410	0.627	9	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[3,5]C[5,5]H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[3]C[5]O)(C[5]O[5]CC)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[5]C[3,5]C[5,5]H)(CC[5]HH)(H)2	113.1360	0.000	1	113.1360	0.000	1	112.1506	1.653	5	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5,5]C[5]H)(CC[5]HH)(H)2	111.2640	0.175	2	111.2640	0.031	2	112.1506	1.653	5	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	111.1790	0.000	1	111.1790	0.000	1	112.1506	1.653	5	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[5]C[5]2H)(CC[5]HH)(H)2	113.9100	0.000	1	113.9100	0.000	1	112.1506	1.653	5	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[6]C[6]2H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[6]C[6]2H)(CC[5]HH)(H)2	111.7750	0.000	1	111.7750	0.000	1	112.4670	3.215	3	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[6,6]C[5]O)(C[5]C[5]HH)(CCHH)(H)	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CC[6]HH)(H)2	C[5](C[5]C[6,6]C[5]O)(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C(C[6]C[6,6]C[6]H)(CC[5]HH)(H)2	112.8130	2.390	2	112.8130	5.712	2	112.4670	3.215	3	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(H)	C(N[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(H){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(N[5]C[5]2H)(CC[5]HH)(H)2	119.0910	0.233	2	119.0910	0.054	2	119.0910	0.054	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]CH)(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.4320	0.000	1	114.4320	0.000	1	114.4320	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:N-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(NH3)(H)2	C(C[5]C[5]N[5]H)(CHHN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(NH3)(H)2	112.6923	3.434	4	112.6923	11.794	4	112.6923	11.794	4	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:P[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H){3|C<3>}	C(CC[5]HH)(CH3)(H)2	113.5165	0.114	2	113.5165	0.013	2	115.2630	5.934	4	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:P[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(P[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](C[5]C[5]HH)(P[5]C[5]CC)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	117.0095	2.364	2	117.0095	5.588	2	115.2630	5.934	4	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:S[5]-4:C-4:H-1:	C-4:S-4:H-1:H-1:	C(C[5]C[5]S[5]H)(CHHS)(H)2	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H)	C(CC[5]HH)(SFOO)(H)2	C(C[5]C[5]S[5]H)(CHHS)(H)2	C[5](C[5]N[5]HH)(S[5]N[5]OO)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[5]HH)(SFOO)(H)2	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	N[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CCHH)(H)2	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]N[5,6]C[5]H)(CCHH)(H)2	C[5](N[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]HH)(CCHH)(H)2	112.2855	0.093	2	112.2855	0.009	2	112.2855	0.009	2	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]C[6]Rh)(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]HH)(CCHH)(H)2	118.6180	0.000	1	118.6180	0.000	1	119.0973	3.218	9	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]PtC)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]PtC)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	119.8377	2.464	4	119.8377	6.070	4	119.0973	3.218	9	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]SeC)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]P[5]H)(CCHH)(H)2	C[5](P[5]C[5]SeC)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	118.4768	1.092	4	118.4768	1.191	4	119.0973	3.218	9	115.0456	6.985	112	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(CC[5]HH)(CCHH)(OC)(H)	C(C[5]C[5,5]C[5]H)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HH)(CCHH)(OC)(H)	115.5390	0.000	1	115.5390	0.000	1	115.5390	0.000	1	114.9504	2.396	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[3]-4:C-4:O-2:H-1:	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[3]O[5]H)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C(C[5]C[5,5]C[5]H)(CC[3]HO)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[3]O[5]H)(CCHH)(H){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	116.9770	0.000	1	116.9770	0.000	1	116.9770	0.000	1	114.9504	2.396	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	111.9050	0.000	1	111.9050	0.000	1	111.9050	0.000	1	114.9504	2.396	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]CO)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(CC[5]CO)(CC[5]HH)(OH)(H)	115.7800	0.000	1	115.7800	0.000	1	115.7800	0.000	1	114.9504	2.396	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CC[3]HO)(H)2	C[5](C[5]C[3]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[3]C[3]O[3]C)(CC[5]HH)(OH)(H)	114.8933	1.260	7	114.8933	1.587	7	114.8933	1.587	7	114.9504	2.396	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(CC[5]HH)(CCHH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(CCC)(H)	113.4082	0.412	4	113.4082	0.169	4	113.4082	0.169	4	113.4082	0.169	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:3:3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-3:C-3:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCHH)(H)	C(CC[6a]HN)(CC[5]HH)(COO)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCHH)(H){2|H<1>}	C(CC[6a]HN)(CC[5]HH)(COO)2	116.4290	0.000	1	116.4290	0.000	1	116.4290	0.000	1	116.4290	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,5]C[5]H)(CCCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5,5]C[5]H)(CCCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]N[5]HH)(CCHH)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(CH3)2(H)	113.7050	0.000	1	113.7050	0.000	1	113.7050	0.000	1	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CCHH)(H)	C(C[5]C[5]2Fe)(CC[5]HH)(CH3)(H)	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CCHH)(H){2|H<1>,3|C<4>}	C(C[5]C[5]2Fe)(CC[5]HH)(CH3)(H)	121.9950	0.000	1	121.9950	0.000	1	120.2945	5.783	2	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:N[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CCHH)(H)	C(C[5]C[5]2Fe)(CC[5]HH)(CH3)(H)	C(C[5]C[5,5]N[5]H)(CC[5]CH)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CCHH)(H){2|H<1>,3|C<4>}	C(C[5]C[5]2Fe)(CC[5]HH)(CH3)(H)	118.5940	0.000	1	118.5940	0.000	1	120.2945	5.783	2	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(CC[5]HH)(CCCO)(CCHH)(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCCO)(CCHH)(H)	115.1870	0.000	1	115.1870	0.000	1	116.4950	3.177	3	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(CH3)2(H)	117.1490	1.946	2	117.1490	3.787	2	116.4950	3.177	3	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H)	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]H)(CC[5]HH)(CH3)(H)	117.3890	0.000	1	117.3890	0.000	1	118.1255	1.085	2	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(C[6]C[6]2H)(CC[5]HH)(CH3)(H)	C(C[5]C[5]2H)(CC[6]CH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C(C[6]C[6]2H)(CC[5]HH)(CH3)(H)	118.8620	0.000	1	118.8620	0.000	1	118.1255	1.085	2	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]BC)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]BC)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CH3)2(H)	114.7110	0.000	1	114.7110	0.000	1	114.7110	0.000	1	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	N[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]N[5,5]C[5]H)(CCCH)(H)2	C[5](N[5,5]C[5,5]B[5]H)(C[5]O[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)2(H)	C(C[5]N[5,5]C[5]H)(CCCH)(H)2	C[5](N[5,5]C[5,5]B[5]H)(C[5]O[5]HH)(CCHH)(H){1|H<1>,2|C<3>,2|O<2>}	C(CC[5]HH)(CH3)2(H)	114.9730	0.000	2	114.9730	0.000	2	114.9730	0.000	2	116.7897	6.205	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-2:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H)	C(CC[3]HH)(CC[5]HH)(CH3)(CN)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[3]C[5]O)(C[5]C[5]CH)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[3]HH)(CC[5]HH)(CH3)(CN)	117.5467	0.799	3	117.5467	0.638	3	117.2757	0.719	4	117.2757	0.719	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-2:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(CC[5]HH)(CCHH)(CH3)(CN)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(CH3)(CN)	116.4630	0.000	1	116.4630	0.000	1	117.2757	0.719	4	117.2757	0.719	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:3:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-3:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H)	C(CC[5]HH)(CCHH)(CH3)(CCO)	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(CH3)(CCO)	115.4590	0.000	1	115.4590	0.000	1	115.4590	0.000	1	115.4590	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5,5]C[5]H)(CC3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)3	C(C[5]C[5,5]C[5]H)(CC3)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(CC[5]HH)(CH3)3	116.9105	0.177	2	116.9105	0.032	2	116.9105	0.032	2	117.3451	0.904	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H)	C(CC[5]HH)(CCHH)(CH3)2	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(CH3)2	116.8545	1.083	2	116.8545	1.172	2	117.6757	1.739	4	117.3451	0.904	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)3	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CH3)3	119.3180	0.000	1	119.3180	0.000	1	117.6757	1.739	4	117.3451	0.904	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)3	C(C[5]C[5]2H)(CC3)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C(CC[5]HH)(CH3)3	117.6760	0.000	1	117.6760	0.000	1	117.6757	1.739	4	117.3451	0.904	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-4:C-4:C-4:	C(C[5]C[5]2H)(CCCN)(H)2	C[5](C[5]C[5,6a]HH)2(CCHH)(H)	C(CC[5]HH)(NCHH)(CH3)2	C(C[5]C[5]2H)(CCCN)(H)2	C[5](C[5]C[5,6a]HH)2(CCHH)(H){2|C<3>}	C(CC[5]HH)(NCHH)(CH3)2	117.1185	0.400	2	117.1185	0.160	2	117.1185	0.160	2	117.3451	0.904	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]O)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(OH)	C(CC[5]HH)(H)3	C(C[5]C[5,5]C[5]O)(CH3)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HH)(CCHH)(OH){1|H<1>,4|C<4>}	C(CC[5]HH)(H)3	113.0360	0.000	1	113.0360	0.000	1	113.0360	0.000	1	113.4090	0.278	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]HH)(CCHH)(OH)	C(CC[5]HH)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]O[5]HH)(CCHH)(OH){1|O<1>,2|C<4>,4|H<1>}	C(CC[5]HH)(H)3	113.7820	0.000	1	113.7820	0.000	1	113.7820	0.000	1	113.4090	0.278	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]HH)(CCH)(H)2	119.0880	0.000	1	119.0880	0.000	1	119.0880	0.000	1	117.2320	6.889	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi)	C(CC[5]HH)(CCC)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OSi){4|H<1>}	C(CC[5]HH)(CCC)(H)2	115.3760	0.000	1	115.3760	0.000	1	115.3760	0.000	1	117.2320	6.889	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C(CC[5]HH)(CCCO)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH){2|C<4>,5|H<1>}	C(CC[5]HH)(CCCO)(H)2	115.6960	0.000	1	115.6960	0.000	1	115.2090	0.301	4	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH)	C(CC[5]HH)(CCHO)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CH)(CCHH)(OH){2|C<4>,5|H<1>}	C(CC[5]HH)(CCHO)(H)2	115.3180	0.382	2	115.3180	0.146	2	115.2090	0.301	4	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,6]C[5]O)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OC){2|C<4>,5|H<1>}	C(CC[5]HH)(CCHH)(H)2	114.5040	0.000	1	114.5040	0.000	1	115.2090	0.301	4	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	C[5](C[5,6]C[5,5,6]O[5,6]O)(C[5]C[5,6]CH)(CCHH)(OC)	C(C[3]C[3]2C)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]O)(CC[3]HH)(H)2	C[5](C[5,6]C[5,5,6]O[5,6]O)(C[5]C[5,6]CH)(CCHH)(OC){1|H<1>,1|O<2>,3|C<4>}	C(C[3]C[3]2C)(CC[5]HH)(H)2	113.9965	1.535	2	113.9965	2.357	2	113.9965	2.357	2	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(CC[5]HH)(CCHH)(H)2	120.9180	0.000	1	120.9180	0.000	1	117.3642	4.924	5	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(CC[5]HH)(CHHO)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){2|C<4>,2|H<1>}	C(CC[5]HH)(CHHO)(H)2	117.2240	0.000	1	117.2240	0.000	1	117.3642	4.924	5	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.4800	0.000	1	116.5790	2.416	2	117.3642	4.924	5	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(H)2	117.6780	0.000	1	116.5790	2.416	2	117.3642	4.924	5	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]S[5]HH)2(CCHH)(OH)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(H)2	C[5](C[5]S[5]HH)2(CCHH)(OH)	C(CC[5]HH)(CCHH)(H)2	115.5210	0.000	1	115.5210	0.000	1	117.3642	4.924	5	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	C(C[5]C[5]2O)(CC[5,6]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(OH){1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(H)2	117.2087	2.030	3	117.2087	4.121	3	117.2087	4.121	3	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	N[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(OH)	C(N[5]C[5]2H)(CC[5]HH)(H)2	C(C[5]C[5]2O)(CN[5]HH)(H)2	C[5](C[5]C[5a]C[5]C)(C[5]C[5]O[5]O)(CCHH)(OH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	C(N[5]C[5]2H)(CC[5]HH)(H)2	122.5500	0.000	1	122.5500	0.000	1	122.5500	0.000	1	116.6551	6.563	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:2:	4:4:4:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[3]-4:C-4:C-4:H-1:	C(C[5]C[5]2O)(CC[3]CH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH)	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	C(C[5]C[5]2O)(CC[3]CH)(H)2	C[5](C[5]C[5]CH)2(CCHH)(OH){4|H<1>}	C(C[3]C[3]O[3]C)(CC[5]HH)(CCHH)(H)	114.7422	0.796	4	114.7422	0.633	4	114.7422	0.633	4	114.7422	0.633	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	3:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:C-3:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[5]HH)(H)2	C(C[5]C[5]N[5]C)(CC[6a]HH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(H)2	114.6000	0.000	1	114.6000	0.000	1	114.6000	0.000	1	114.6000	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:C-3:	C-4:S-2:H-1:H-1:	C(C[5]C[5]N[5]C)(CHHS)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO)	C(CC[5]HH)(SC[6a])(H)2	C(C[5]C[5]N[5]C)(CHHS)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(COO){1|C<4>,3|H<1>}	C(CC[5]HH)(SC[6a])(H)2	114.7490	0.000	1	114.7490	0.000	1	114.7490	0.000	1	114.7490	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	115.6105	0.202	2	115.6105	0.041	2	116.7231	5.238	8	116.7231	5.238	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	119.5480	0.000	1	119.5480	0.000	1	116.7231	5.238	8	116.7231	5.238	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CCHH)(CCO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	115.2370	1.594	2	115.2370	2.540	2	116.7231	5.238	8	116.7231	5.238	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)(CCHH)(CCO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	C(CC[5]HH)(CCHH)(H)2	115.1170	0.000	1	115.1170	0.000	1	116.7231	5.238	8	116.7231	5.238	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[6a]C[5]H)(CCHH)(CCO){1|C<4>,2|H<1>,2|O<1>,4|C<3>}	C(CC[5]HH)(CCHH)(H)2	118.7125	2.952	2	118.7125	8.715	2	116.7231	5.238	8	116.7231	5.238	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:3:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:N-3:	C-4:C-4:O-2:H-1:	C(C[5]C[5,5]C[5]N)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	C(CC[5]HH)(CHHN)(OC)(H)	C(C[5]C[5,5]C[5]N)(CCHO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	C(CC[5]HH)(CHHN)(OC)(H)	120.0570	0.000	1	120.0570	0.000	1	120.0570	0.000	1	120.0570	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,5]C[5]C)(CF3)(H)2	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3)	C(CC[5]HH)(F)3	C(C[5]C[5,5]C[5]C)(CF3)(H)2	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3){1|N<3>,3|C<3>}	C(CC[5]HH)(F)3	117.7500	0.000	1	117.7500	0.000	1	117.7500	0.000	1	115.8639	0.738	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CH3)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]C[5,5]C[5]C)(CH3)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<4>,2|O<1>}	C(CC[5]HH)(H)3	115.4280	0.000	1	115.4280	0.000	1	115.4280	0.000	1	115.8639	0.738	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(CH3){1|C<4>,1|H<1>}	C(CC[5]HH)(H)3	115.1250	0.000	1	115.1250	0.000	1	115.7321	0.492	11	115.8639	0.738	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)2(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]HO)2(CCHH)2{1|C<4>,3|H<1>}	C(CC[5]HH)(H)3	115.5470	0.796	2	115.5470	0.634	2	115.7321	0.492	11	115.8639	0.738	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5]AlH)(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5]AlH)(C[5]C[5]HH)(CCHH)2{1|C<3>,2|C<4>}	C(CC[5]HH)(H)3	115.9000	0.678	4	115.9000	0.460	4	115.7321	0.492	11	115.8639	0.738	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]N[5a]N[5]H)(C[5]C[5]HH)(CCHH)2{2|C<4>,3|C<3>}	C(CC[5]HH)(H)3	115.8085	0.882	4	115.8085	0.778	4	115.7321	0.492	11	115.8639	0.738	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CHHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5,5]C[5]C)(CHHO)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]O[5]HH)(CCHH)(CH3){2|C<3>,2|O<1>}	C(CC[5]HH)(OC)(H)2	116.2170	0.000	1	116.2170	0.000	1	116.2170	0.000	1	116.6568	2.241	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]HH)(CCHH)(CH3){1|O<1>}	C(CC[5]HH)(OC)(H)2	115.8480	0.994	2	115.8480	0.988	2	116.8033	3.232	3	116.6568	2.241	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:2:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3)	C(CC[5]HH)(OC)(H)2	C(C[5]C[5]2C)(CHHO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3){1|O<1>,2|H<1>}	C(CC[5]HH)(OC)(H)2	118.7140	0.000	1	118.7140	0.000	1	116.8033	3.232	3	116.6568	2.241	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,5]C[5,6]C)(CCHH)(H)2	C[5](C[5,5]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6]Cl)(CCHH)(CH3){1|C<4>,2|H<1>,2|O<1>,3|C<3>}	C(CC[5]HH)(CCH)(H)2	115.1690	0.000	1	115.1690	0.000	1	115.1690	0.000	1	117.8523	13.089	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]HH)(CCH)(H)2	119.6100	0.000	1	119.6100	0.000	1	116.1417	9.464	3	117.8523	13.089	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3)	C(CC[5]HH)(CCH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CH)(CCHH)(CH3){1|C<4>,2|C<3>,4|H<1>}	C(CC[5]HH)(CCH)(H)2	115.0720	0.000	1	115.0720	0.000	1	116.1417	9.464	3	117.8523	13.089	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){1|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCO)(H)2	113.7430	0.000	1	113.7430	0.000	1	116.1417	9.464	3	117.8523	13.089	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3)	C(CC[5]HH)(CCO)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C(CC[5]HH)(CCO)(H)2	121.7600	0.000	2	121.7600	0.000	2	121.7600	0.000	2	117.8523	13.089	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:3:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-3:O-2:H-1:	C(C[5]C[5]2C)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C(CC[5]HH)(CCC)(OC)(H)	C(C[5]C[5]2C)(CCHO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C(CC[5]HH)(CCC)(OC)(H)	117.9890	0.000	1	117.9890	0.000	1	117.9890	0.000	1	117.9890	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3)	C(CC[5]HH)(CCCH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCHH)(CH3){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]HH)(CCCH)(H)2	117.8700	0.000	1	117.8700	0.000	1	117.8700	0.000	1	117.6360	3.603	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3)	C(C[5]C[5]2O)(CC[5]HH)(H)2	C(C[5]C[5,6]C[5]C)(CC[5]HH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CC)(CCHH)(CH3){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]2O)(CC[5]HH)(H)2	120.5420	0.000	2	120.5420	0.000	2	120.5420	0.000	2	117.6360	3.603	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(CH3){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CCHH)(H)2	118.0830	0.000	2	118.0830	0.000	2	118.0830	0.000	2	117.6360	3.603	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3)	C(C[3]C[3]2H)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[3]HH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHH)(CH3){4|H<1>}	C(C[3]C[3]2H)(CC[5]HH)(H)2	118.3485	0.202	2	118.3485	0.041	2	118.3485	0.041	2	117.6360	3.603	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,1|O<2>,3|H<1>}	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	115.7760	0.000	1	115.6690	0.023	2	115.5447	0.047	4	117.6360	3.603	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3)	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]CH)(CCHH)(CH3){1|C<3>,1|O<1>,2|H<1>,2|O<2>}	C(C[6]C[5,6]C[6]C)(CC[5]HH)(H)2	115.5620	0.000	1	115.6690	0.023	2	115.5447	0.047	4	117.6360	3.603	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C(C[6]C[6]2H)(CC[5]HH)(H)2	C(C[5]C[5]2C)(CC[6]HH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|O<1>,2|H<1>}	C(C[6]C[6]2H)(CC[5]HH)(H)2	115.4205	0.238	2	115.4205	0.057	2	115.5447	0.047	4	117.6360	3.603	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	4:4:4:4:	4:4:2:1:	C[5]-4:C-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5]2C)(CC[5]HO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3)	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	C(C[5]C[5]2C)(CC[5]HO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CH3){1|C<3>,1|O<1>}	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	121.4040	0.000	1	121.4040	0.000	1	121.4040	0.000	1	121.4040	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	5:4:3:4:	4:1:1:1:	C[5]-4:C-4:H-1:H-1:	C[5]-5:C[5]-4:C-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]PdCH)(C[5]C[5]PdC)(CC[6a]C)(CCHH)	C(CC[5]HH)(H)3	C(C[5]C[5]2C)(CH3)(H)2	C[5](C[5]C[5]PdCH)(C[5]C[5]PdC)(CC[6a]C)(CCHH){2|C<4>}	C(CC[5]HH)(H)3	117.1270	0.000	1	117.1270	0.000	1	117.1270	0.000	1	117.1270	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	6:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H){1|C<3>,4|H<1>,5|B<6>}	C(CC[5]HH)(CCHH)(H)2	114.3277	0.685	4	113.8160	1.662	5	114.5794	2.162	10	114.5794	2.162	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	6:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[5]HH)(CCHH)(H){1|O<1>,4|H<1>,5|B<6>}	C(CC[5]HH)(CCHH)(H)2	111.7690	0.000	1	113.8160	1.662	5	114.5794	2.162	10	114.5794	2.162	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	6:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[6a]C[5]H)(CCHH)(H)	C(CC[5]HH)(CH3)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]C[6a]C[5]H)(CCHH)(H){2|C<3>,5|B<6>,6|H<1>}	C(CC[5]HH)(CH3)(H)2	116.0300	0.000	1	116.0300	0.000	1	114.5794	2.162	10	114.5794	2.162	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	6:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]P[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]P[5]HH)(CCHH)(H){1|C<3>,1|O<1>,4|H<1>,5|B<6>}	C(CC[5]HH)(CCHH)(H)2	114.3810	0.000	1	114.3810	0.000	1	114.5794	2.162	10	114.5794	2.162	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:1:1:	6:4:4:1:	4:4:1:1:	C[5]-4:C-4:H-1:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,21x6])(C[5]C[5,6]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(H)2	C(C[5]C[5x3,6x5,20x6]C[5]H)(CCHH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,21x6])(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,4|H<1>,5|B<6>}	C(CC[5]HH)(CCHH)(H)2	115.4343	1.668	3	115.4343	2.781	3	114.5794	2.162	10	114.5794	2.162	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	2:2:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]O[5]2C)(CCHH)(OH)(H)	C[5](O[5]C[5])2(CCHO)(CFFH)	C(CC[5]HO)(CCHH)(H)2	C(C[5]O[5]2C)(CCHH)(OH)(H)	C[5](O[5]C[5])2(CCHO)(CFFH){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]HO)(CCHH)(H)2	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	113.2990	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CH3)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6a]O[5]H)(CH3)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HO)(H)3	112.3625	0.345	6	112.3625	0.119	6	112.3625	0.119	6	112.3625	0.119	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|N<3>}	C(CC[5]HO)(OC)(H)2	111.1250	0.000	1	111.1250	0.000	1	111.6737	1.769	21	111.6737	1.769	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>}	C(CC[5]HO)(OH)(H)2	112.8720	0.000	1	112.8720	0.000	1	111.6737	1.769	21	111.6737	1.769	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(CC[5]HO)(OH)(H)2	111.5430	0.000	1	111.6395	1.868	19	111.6737	1.769	21	111.6737	1.769	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H){1|N<2>,1|O<1>}	C(CC[5]HO)(OH)(H)2	113.6510	0.000	1	111.6395	1.868	19	111.6737	1.769	21	111.6737	1.769	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H){1|N<4>,1|O<1>}	C(CC[5]HO)(OH)(H)2	111.7420	0.709	2	111.6395	1.868	19	111.6737	1.769	21	111.6737	1.769	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(H){1|O<1>,1|O<2>}	C(CC[5]HO)(OH)(H)2	111.4982	1.433	15	111.6395	1.868	19	111.6737	1.769	21	111.6737	1.769	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CClCH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>}	C(CC[5]HO)(CClCH)(OH)(H)	111.7230	0.000	1	111.7230	0.000	1	113.1565	4.110	2	113.4487	3.125	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]O[5]C)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHO)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]O[5]C)(O[5]C[5])(CCHO)(H){1|O<1>}	C(CC[5]HO)(CCHO)(OC)(H)	114.5900	0.000	1	114.5900	0.000	1	113.1565	4.110	2	113.4487	3.125	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	N[5]-3:S[5]-2:C-4:H-1:	C-4:C-4:N-2:H-1:	C(C[5]N[5]S[5]H)(CCHN)(OC)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHN)(NN)(H)	C(C[5]N[5]S[5]H)(CCHN)(OC)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	C(CC[5]HO)(CCHN)(NN)(H)	116.9400	0.000	1	116.9400	0.000	1	116.9400	0.000	1	113.4487	3.125	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	N[5]-3:S[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]N[5]S[5]H)(CCHO)(OH)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHO)(OH)(H)	C(C[5]N[5]S[5]H)(CCHO)(OH)(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	C(CC[5]HO)(CCHO)(OH)(H)	112.7220	0.238	4	112.7220	0.057	4	112.7220	0.057	4	113.4487	3.125	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[3]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[3]CH)(OC)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OC)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>}	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	112.2220	0.000	1	112.2220	0.000	1	112.2110	1.027	3	112.3815	0.801	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[3]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>}	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	112.2055	1.433	2	112.2055	2.054	2	112.2110	1.027	3	112.3815	0.801	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]CH)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H)	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>}	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	112.8930	0.000	1	112.8930	0.000	1	112.8930	0.000	1	112.3815	0.801	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:4:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6a]-3:O[5]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6a]O[5]C)(CHHO)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5,6a]O[5]C)(CHHO)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHO)(CH3){1|C<4>,1|O<1>,2|C<3>}	C(CC[5]HO)(OH)(H)2	112.1585	1.265	2	112.1585	1.600	2	112.1585	1.600	2	112.1585	1.600	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCHO)(CH3){1|C<3>,1|H<1>}	C(CC[5]HO)(CH3)(H)2	114.3780	0.000	1	114.3780	0.000	1	114.3780	0.000	1	114.3780	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:2:4:4:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]C)(CCCH)(OC)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(CH3)2(H)	C(C[5]C[5]O[5]C)(CCCH)(OC)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CCHO)(CH3){1|C<3>}	C(CC[5]HO)(CH3)2(H)	119.2140	0.000	1	119.2140	0.000	1	119.2140	0.000	1	119.2140	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:C-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CHHN)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCCH)	C(CC[5]CH)(NOO)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CHHN)(CC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCCH){3|H<1>,4|C<3>}	C(CC[5]CH)(NOO)(H)2	110.9840	0.000	1	110.9840	0.000	1	110.9840	0.000	1	110.9840	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHO)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[5]HO)(H)3	115.1500	0.000	1	115.1500	0.000	1	114.4355	1.021	2	114.4355	1.021	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HO)(H)3	113.7210	0.000	1	113.7210	0.000	1	114.4355	1.021	2	114.4355	1.021	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>}	C(CC[5]HO)(CCHH)(H)2	110.7080	0.000	1	110.7080	0.000	1	110.5655	0.041	2	110.5655	0.041	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HO)(CCHH)(H)2	110.4230	0.000	1	110.4230	0.000	1	110.5655	0.041	2	110.5655	0.041	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHO)(H)	C(CC[5]HO)(CH3)2(H)	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHO)(H){1|C<4>,1|O<1>,2|C<3>}	C(CC[5]HO)(CH3)2(H)	115.6370	0.000	1	115.6370	0.000	1	115.6370	0.000	1	115.6370	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:2:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6a]C[5]O)(CCHO)(OSi)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHO)(OSi)	C(CC[5]HO)(CHHO)(OH)(H)	C(C[5]C[5,6a]C[5]O)(CCHO)(OSi)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHO)(OSi){2|C<3>,2|H<1>}	C(CC[5]HO)(CHHO)(OH)(H)	113.6060	0.467	2	113.6060	0.218	2	113.6060	0.218	2	113.6060	0.218	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:3:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:N[5]-3:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO)	C(CC[5]HO)(CH3)2(H)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO){1|O<1>,2|C<4>}	C(CC[5]HO)(CH3)2(H)	116.5600	1.034	2	116.5600	1.069	2	116.5600	1.069	2	116.5600	1.069	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]C[5]C)(CF3)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CCHO)	C(CC[5]HO)(F)3	C(C[5]C[5,6a]C[5]C)(CF3)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CCHO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HO)(F)3	113.9500	0.000	1	113.9500	0.000	1	113.9500	0.000	1	113.9500	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:3:4:4:	4:4:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-4:C-3:H-1:	C(C[5]C[5]2C)(CCCH)(OH)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHO)(CH3)	C(CC[5]HO)(CCHH)(CCC)(H)	C(C[5]C[5]2C)(CCCH)(OH)(H)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCHO)(CH3){1|C<4>}	C(CC[5]HO)(CCHH)(CCC)(H)	115.8480	0.000	1	115.8480	0.000	1	115.8480	0.000	1	115.8480	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	N[5,5a]-3:C[5,5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5a]C[5,5]H)(CH3)(OH)(H)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,5]O[5]H)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]N[5,5a]C[5,5]H)(CH3)(OH)(H)	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,5]C[5,5]O[5]H)(CCHO)(H){1|C<4>,1|H<1>,1|N<2>,1|O<2>,2|C<3>}	C(CC[5]HO)(H)3	115.0450	0.000	1	115.0450	0.000	1	115.0450	0.000	1	113.8420	2.894	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCHO)(H){1|O<1>,2|C<3>}	C(CC[5]HO)(H)3	112.6390	0.000	1	112.6390	0.000	1	112.6390	0.000	1	113.8420	2.894	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H)	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CC[5]HH)(OH)(H)	C[5](C[5]C[5,6]O)(C[5]O[5]CC)(CCHO)(H){1|C<4>,1|O<2>}	C(C[5]C[5,5]C[5]H)(CC[5]HO)(H)2	112.2070	0.000	1	112.2070	0.000	1	112.2070	0.000	1	111.9955	0.089	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CCHH)(OH)(H)	C[5](N[5,5]N[5,6a]C[5,5])(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(CCHO)(H)2	C(C[5]N[5,5]C[5]H)(CCHH)(OH)(H)	C[5](N[5,5]N[5,6a]C[5,5])(C[5]C[5]HH)(CCHO)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]HO)(CCHO)(H)2	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	111.9955	0.089	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHO)(CH3)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]C)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,2|C<4>,3|H<1>}	C(CC[5]HO)(H)3	114.6650	0.000	1	114.6650	0.000	1	114.6650	0.000	1	114.6650	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(C[6a]C[6a]N[6a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|N<3>,3|H<1>}	C(C[6a]C[6a]N[6a])(CC[5]HO)(H)2	114.4290	0.462	2	114.4290	0.214	2	114.4290	0.214	2	112.6972	4.064	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(N[5a]C[5a,6a]C[5a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(N[5a]C[5a,6a]C[5a])(CC[5]HO)(H)2	112.5425	0.213	2	112.5425	0.045	2	111.5427	3.022	3	112.6972	4.064	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(N[5a]C[5a]N[5a])(CC[5]HO)(H)2	C(C[5]C[5]O[5]H)(CN[5a]HH)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(N[5a]C[5a]N[5a])(CC[5]HO)(H)2	109.5430	0.000	1	109.5430	0.000	1	111.5427	3.022	3	112.6972	4.064	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	3:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	112.7940	0.772	3	113.0132	0.590	4	113.0132	0.590	4	113.0132	0.590	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	3:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HO)(CCl2H)(H)	113.6710	0.000	1	113.0132	0.590	4	113.0132	0.590	4	113.0132	0.590	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	3:4:4:2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	C(C[5]C[5]O[5]H)(CC[5]CO)(OH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCHO)(H){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5,6]C[5])(CC[5]HO)(CH3)(OH)	119.4025	0.250	2	119.4025	0.062	2	119.4025	0.062	2	119.4025	0.062	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[5]HO)(H)3	112.2620	0.000	1	111.5875	0.910	2	111.5875	0.910	2	112.4584	1.386	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,5]O[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HO)(H)3	110.9130	0.000	1	111.5875	0.910	2	111.5875	0.910	2	112.4584	1.386	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]O[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5]C[6]2)(O[5]C[5])(CCHO)(H){1|C<4>,1|N<3>,2|O<1>,4|H<1>}	C(CC[5]HO)(H)3	111.3440	0.000	1	111.3440	0.000	1	111.3440	0.000	1	112.4584	1.386	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(H)3	112.7852	0.281	4	112.7852	0.079	4	112.9345	1.212	6	112.4584	1.386	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]O[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(H)3	113.2330	2.357	2	113.2330	5.558	2	112.9345	1.212	6	112.4584	1.386	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C(CC[5]HN)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C(CC[5]HN)(OC)(H)2	113.0280	0.000	1	113.0280	0.000	1	112.2893	0.820	6	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C(CC[5]HN)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C(CC[5]HN)(OH)(H)2	111.7293	0.121	4	111.7293	0.015	4	112.2893	0.820	6	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H){1|C<4>,1|O<1>}	C(CC[5]HN)(OH)(H)2	113.7910	0.000	1	113.7910	0.000	1	112.2893	0.820	6	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[3,5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[3,5]O[5]H)(CHHO)(OH)(H)	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[3,5]O[5]H)(CHHO)(OH)(H)	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CCHO)(H){1|N<3>,2|H<1>}	C(CC[5]HO)(OH)(H)2	111.7360	1.173	3	111.7360	1.375	3	111.7360	1.375	3	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CHHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5,5]O[5]H)(CHHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHO)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C(CC[5]HO)(OC)(H)2	110.6610	0.000	1	110.6610	0.000	1	110.6610	0.000	1	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){1|C<4>,1|H<1>,2|O<2>}	C(CC[5]HO)(OC)(H)2	112.4355	0.366	2	113.5157	1.001	6	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){1|N<3>,1|O<2>,2|H<1>}	C(CC[5]HO)(OC)(H)2	113.2150	0.000	1	113.5157	1.001	6	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|N<3>}	C(CC[5]HO)(OC)(H)2	114.3360	0.464	3	113.5157	1.001	6	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H){2|C<3>,2|C<4>}	C(CC[5]HO)(OC)(H)2	112.3030	0.000	1	112.3030	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(OH)(H)2	115.9580	0.000	1	115.9580	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(OH)(H)2	113.1890	0.000	1	113.1890	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(OH)(H)2	110.7420	0.000	1	110.7420	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]HS)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,5]HS)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(OH)(H)2	111.6535	0.624	2	111.6535	0.390	2	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(OC)(H)2	110.7370	0.000	1	110.7370	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OSi)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]O[5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|N<3>,3|C<4>}	C(CC[5]HO)(OSi)(H)2	110.3210	0.000	1	110.3210	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]SiH)(O[5]C[5,6])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5,6]SiH)(O[5]C[5,6])(CCHO)(H){1|H<1>,3|C<4>}	C(CC[5]HO)(OC)(H)2	112.1290	0.000	1	112.1290	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]CO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]CO)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>,1|O<2>}	C(CC[5]HO)(OH)(H)2	109.9400	0.000	1	109.9400	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HO)(OH)(H)2	111.4560	0.000	1	111.4560	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(OH)(H)2	110.3340	0.195	2	110.3340	0.038	2	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|C<4>,1|N<3>,2|H<1>}	C(CC[5]HO)(OH)(H)2	112.8840	0.000	1	112.3043	2.339	3	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>,1|O<2>}	C(CC[5]HO)(OH)(H)2	113.4590	0.000	1	112.3043	2.339	3	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HO)(OH)(H)2	110.5700	0.000	1	112.3043	2.339	3	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OS)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HO)(OS)(H)2	111.6260	0.923	2	111.6260	0.853	2	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O[5]H)(O[5]B[5,6])(CCHO)(H)	C(CC[5]HO)(OC[5])(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]O[5]H)(O[5]B[5,6])(CCHO)(H){1|C<4>,1|H<1>,1|O<2>,2|N<3>}	C(CC[5]HO)(OC[5])(H)2	110.9590	0.000	1	110.9590	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H){1|C<3>}	C(CC[5]HO)(OH)(H)2	112.5190	0.000	1	112.5190	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(OH)(H)2	111.5787	0.723	4	111.5787	0.523	4	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OPt)(H)	C[5](C[5]C[5]PtO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OPt)(H)	C[5](C[5]C[5]PtO)(O[5]C[5])(CCHO)(H){1|O<1>,1|O<2>}	C(CC[5]HO)(OH)(H)2	108.3790	0.000	1	108.3790	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(OC)(H)2	113.7020	0.000	1	113.7020	0.000	1	111.9963	2.531	32	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(SH)(H)2	C(C[5]C[5]O[5]H)(CHHS)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(SH)(H)2	111.4880	0.000	1	111.4880	0.000	1	111.4880	0.000	1	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:Se[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(Se[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]Se[5]C[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(Se[5]C[5])(CCHO)(H){1|O<1>,3|H<1>}	C(CC[5]HO)(OH)(H)2	114.3920	0.000	1	114.3920	0.000	1	114.3920	0.000	1	112.0311	2.180	44	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C(CC[5]HN)(COO)(H)2	110.7260	0.000	1	110.7260	0.000	1	110.7260	0.000	1	110.3563	2.454	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(NOO)(H)2	C(C[5]C[5]O[5]H)(CHHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]HN)(NOO)(H)2	108.2260	0.000	1	108.2260	0.000	1	108.2260	0.000	1	110.3563	2.454	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CC[6a]O)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(CC[6a]O)(H)2	112.2580	0.000	1	112.2580	0.000	1	110.7965	2.273	4	110.3563	2.454	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(COO)(H)2	109.5405	0.651	2	109.5405	0.424	2	110.7965	2.273	4	110.3563	2.454	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CC[6a]O)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CC[6a]O)(H)2	111.8470	0.000	1	111.8470	0.000	1	110.7965	2.273	4	110.3563	2.454	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:N-2:H-1:	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(CNO)(NN)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(CNO)(NN)(H)	112.0905	0.359	2	112.0905	0.129	2	112.0905	0.129	2	112.0905	0.129	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:3:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCH)(COO)(H)	C(C[5]C[5]O[5]H)(CCCH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<3>}	C(CC[5]HO)(CCH)(COO)(H)	109.9630	0.000	1	109.9630	0.000	1	109.9630	0.000	1	109.9630	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(OSi)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(OSi)(H)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHO)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]HO)(CCHH)(H)2	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(CH3)(H)2	114.3090	0.000	1	114.3090	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCHH)(H)2	114.4985	1.087	2	114.4985	1.181	2	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCHH)(H)2	111.9460	0.397	2	111.9460	0.158	2	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCHO)(H)2	117.9400	0.000	1	117.9400	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CBrCH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CBrCH)(H)2	118.9100	0.000	1	118.9100	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCHH)(H)2	111.9980	0.000	1	111.3133	0.386	3	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(CCHH)(H)2	110.9710	0.262	2	111.3133	0.386	3	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CCHO)(H)2	120.0660	0.000	1	120.0660	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CH3)(H)2	111.4600	0.000	1	111.4600	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>}	C(CC[5]HO)(CCHH)(H)2	111.3420	0.000	1	111.3420	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){1|O<1>}	C(CC[5]HO)(CCHH)(H)2	114.0170	0.000	1	114.0170	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(OSi)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(OSi)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCHH)(H)2	109.2490	0.000	1	109.2490	0.000	1	113.6081	10.215	15	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:S-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHS)(H)	C(CC[5]HS)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHS)(H){2|C<3>}	C(CC[5]HS)(CCHH)(H)2	112.1670	0.000	1	112.1670	0.000	1	112.1670	0.000	1	113.6589	9.397	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,5]O[5]H)(CCHO)(OC)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CHHO)(OH)(H)	C(C[5]C[5,5]O[5]H)(CCHO)(OC)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]HO)(CHHO)(OH)(H)	108.9600	0.250	2	108.9600	0.063	2	108.9600	0.063	2	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:N-2:H-1:	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(NC)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCHH)(NC)(H)	110.0010	0.000	1	110.0010	0.000	1	110.0010	0.000	1	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHO)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,2|C<3>}	C(CC[5]HO)(CCHO)(OC)(H)	113.7260	0.000	1	113.7260	0.000	1	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[5a]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[5a]O[5]H)(O[5]C[5])(CCHO)(H){1|C<3>,1|N<2>,2|C<4>}	C(CC[5]HO)(CH3)(OC)(H)	112.2175	1.006	2	112.2175	1.012	2	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]N[6a]O[5]H)(O[5]C[5])(CCHO)(H){2|C<3>,2|C<4>}	C(CC[5]HO)(CH3)(OC)(H)	111.8130	0.239	2	111.8130	0.057	2	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCHH)(OC)(H)	115.6090	0.000	1	115.6090	0.000	1	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CC[6]HH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|H<1>}	C(CC[5]HO)(CC[6]HH)(OH)(H)	112.3350	0.000	1	112.3350	0.000	1	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCCH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCCH)(OH)(H)	116.9600	0.000	1	116.9600	0.000	1	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CHHO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HO)(CHHO)(OH)(H)	114.4350	0.000	1	114.4350	0.000	1	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]N[5]HH)(O[5]C[5])(CCHO)(H){3|C<4>}	C(CC[5]HO)(CCHO)(OH)(H)	111.4637	0.884	3	111.4637	0.781	3	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CHHN)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CHHN)(OH)(H)	112.6770	0.000	1	112.6770	0.000	1	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(OSi)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCCH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(OSi)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCCH)(OH)(H)	111.1500	0.000	1	111.1500	0.000	1	112.8103	3.253	14	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H)	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	112.7955	0.141	2	112.7955	0.020	2	113.0448	0.136	6	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]O[5]H)(CC[5]HO)(OH)(H)	113.1695	0.397	4	113.1695	0.157	4	113.0448	0.136	6	112.4145	3.514	23	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[5]C[5]O[5]H)(CCHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(CCHH)(NOO)(H)	C(C[5]C[5]O[5]H)(CCHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]HN)(CCHH)(NOO)(H)	111.1140	0.000	1	111.1140	0.000	1	111.1140	0.000	1	111.3878	1.810	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CF3)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CF3)(CCH)(H)	112.7390	0.000	1	112.7390	0.000	1	112.7390	0.000	1	111.3878	1.810	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(NOO)(H)	C(C[5]C[5]O[5]H)(CCHN)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCHH)(NOO)(H)	109.2210	0.000	1	109.2210	0.000	1	109.2210	0.000	1	111.3878	1.810	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:N-3:H-1:	C(C[5]C[5]O[5]H)(CC[5]HN)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	C(C[5]C[5]O[5]H)(CC[5]HN)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	111.9325	0.226	2	111.9325	0.051	2	111.9325	0.051	2	111.3878	1.810	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:3:2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:O-2:	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(CCO)(OH)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(CC[5]HO)(CH3)(CCO)(OH)	114.8210	0.205	2	115.1337	0.145	4	115.1337	0.145	4	115.1337	0.145	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:3:2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:O-2:	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(CCO)(OH)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HO)(CH3)(CCO)(OH)	115.4465	0.035	2	115.1337	0.145	4	115.1337	0.145	4	115.1337	0.145	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:Cl-1:	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(CH3)(Cl)	C(C[5]C[5]O[5]H)(CClCC)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(CC[5]HO)(CCHH)(CH3)(Cl)	113.2330	0.000	1	113.2330	0.000	1	113.2330	0.000	1	112.5480	0.938	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[3]-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[3]CH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[3]C[3]2H)(CC[5]HO)(CH3)(H)	111.8630	0.000	1	111.8630	0.000	1	111.8630	0.000	1	112.5480	0.938	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<1>,1|O<1>}	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	114.5320	0.000	1	114.2894	2.674	8	114.3958	2.435	16	114.3958	2.435	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(CC[5]HH)(CC[5]HO)(CH3)(OH)	114.2547	1.763	7	114.2894	2.674	8	114.3958	2.435	16	114.3958	2.435	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCHH)(CH3)(OH)	C(C[5]C[5]O[5]H)(CCCO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){1|C<3>,1|O<1>}	C(CC[5]HO)(CCHH)(CH3)(OH)	113.2980	0.599	3	113.2980	0.358	3	114.3958	2.435	16	114.3958	2.435	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:2:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5]O[5]H)(CCCO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)2(OH)	C(C[5]C[5]O[5]H)(CCCO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<1>,1|O<2>}	C(CC[5]HO)(CH3)2(OH)	115.2248	1.577	5	115.2248	2.485	5	114.3958	2.435	16	114.3958	2.435	16	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:3:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)2(CHO)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){4|H<1>}	C(CC[5]HO)(CH3)2(CHO)	113.7100	0.000	1	113.7100	0.000	1	113.8172	1.465	5	113.8172	1.465	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:3:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)2(CHO)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHO)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]HO)(CH3)2(CHO)	112.7210	0.000	1	112.7210	0.000	1	113.8172	1.465	5	113.8172	1.465	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:3:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)2(CHO)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CH3)2(CHO)	114.3140	0.000	1	114.3140	0.000	1	113.8172	1.465	5	113.8172	1.465	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:1:	4:4:4:3:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)2(CHO)	C(C[5]C[5]O[5]H)(CC3)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CH3)2(CHO)	114.1705	2.037	2	114.1705	4.150	2	113.8172	1.465	5	113.8172	1.465	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:3:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	C[5](C[5,6]C[5a,6]C[5,6]H)(O[5]C[5,6])(CCHO)(CCH)	C(CC[5]HO)(H)3	C(C[5]C[5,6]O[5]C)(CH3)(OH)(H)	C[5](C[5,6]C[5a,6]C[5,6]H)(O[5]C[5,6])(CCHO)(CCH){1|C<3>,1|C<4>,2|H<1>,2|N<3>}	C(CC[5]HO)(H)3	112.9000	0.000	1	112.9000	0.000	1	112.9000	0.000	1	112.9000	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]C)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(OSi)(H)2	C(C[5]C[5]O[5]C)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<3>,1|O<2>,2|H<1>}	C(CC[5]HO)(OSi)(H)2	114.5140	0.000	1	114.5140	0.000	1	114.5140	0.000	1	114.5140	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(CHHO)(H)2	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HO)(CHHO)(H)2	113.6910	0.000	1	113.6910	0.000	1	115.7707	2.671	4	115.4882	2.402	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHO)(CH3)	C(CC[5]HO)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]C[5]HO)(O[5]C[5,5])(CCHO)(CH3){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]HO)(CH3)(H)2	117.4370	0.000	1	117.4370	0.000	1	115.7707	2.671	4	115.4882	2.402	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(OC)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHO)(CH3){1|C<4>,1|O<1>}	C(CC[5]HO)(CH3)(H)2	115.3350	0.000	1	115.3350	0.000	1	115.7707	2.671	4	115.4882	2.402	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(CCCH)(H)2	C(C[5]C[5]O[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,3|H<1>}	C(CC[5]HO)(CCCH)(H)2	116.6200	0.000	1	116.6200	0.000	1	115.7707	2.671	4	115.4882	2.402	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C(C[5]C[5]2C)(CC[5]HO)(H)2	C(C[5]C[5]O[5]C)(CC[5]HH)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<3>,3|H<1>}	C(C[5]C[5]2C)(CC[5]HO)(H)2	114.3580	0.000	1	114.3580	0.000	1	114.3580	0.000	1	115.4882	2.402	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5,6]-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C(C[5]C[5]O[5]C)(CC[5,6]HO)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	113.0693	0.818	3	113.0693	0.668	3	113.0693	0.668	3	113.0693	0.668	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:2:4:4:	4:4:4:4:	C[5]-4:C-4:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:C-4:C-4:	C(C[5]C[5]O[5]C)(CC3)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO)	C(CC[5]HO)(CCHO)(CH3)2	C(C[5]C[5]O[5]C)(CC3)(OC)(H)	C[5](C[5]C[5]CH)(O[5]C[5,5])(CCHH)(CCHO){1|O<1>,2|C<4>}	C(CC[5]HO)(CCHO)(CH3)2	121.2100	0.788	2	121.2100	0.620	2	121.2100	0.620	2	121.2100	0.620	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:2:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:O[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O[5])(CCHH)(OC)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHO)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]2O[5])(CCHH)(OC)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]H)(O[5]C[5])(CCHO){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C(CC[5]HO)(CCHH)(H)2	114.7570	0.000	1	114.7570	0.000	1	114.7570	0.000	1	114.7570	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HO)(H)2	111.2490	0.000	1	111.2490	0.000	1	111.2490	0.000	1	111.2490	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:N[5,6]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5,6]H)(CH3)(OC)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C[6])(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,5]N[5,6]H)(CH3)(OC)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,6]C[5,6]C[6])(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[5]HO)(H)3	114.6540	0.000	1	114.6540	0.000	1	114.6540	0.000	1	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]H)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,5]N[5]H)(CH3)(OH)(H)	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]H)(CCHO)(H){1|C<3>,1|O<1>,2|C<4>}	C(CC[5]HO)(H)3	110.8120	0.000	1	110.8120	0.000	1	110.8120	0.000	1	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H){2|C<4>,5|H<1>}	C(CC[5]HO)(H)3	115.6395	0.503	2	115.6395	0.253	2	114.2835	1.660	6	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHO)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]HO)(H)3	113.3603	0.952	3	113.3603	0.906	3	114.2835	1.660	6	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHO)(H){3|C<4>,4|H<1>}	C(CC[5]HO)(H)3	114.3410	0.000	1	114.3410	0.000	1	114.2835	1.660	6	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(H){2|C<4>}	C(CC[5]HO)(H)3	113.4000	0.000	1	113.4000	0.000	1	113.2463	0.465	3	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H){1|C<3>}	C(CC[5]HO)(H)3	113.8380	0.000	1	113.8380	0.000	1	113.2463	0.465	3	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C(CC[5]HO)(H)3	112.5010	0.000	1	112.5010	0.000	1	113.2463	0.465	3	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H){2|C<3>,2|H<1>}	C(CC[5]HO)(H)3	111.8860	0.000	1	111.8860	0.000	1	111.2480	0.327	3	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(H)3	110.7830	0.000	1	110.7830	0.000	1	111.2480	0.327	3	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]N[5]H)(CH3)(OH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCHO)(H){1|C<4>,1|O<1>}	C(CC[5]HO)(H)3	111.0750	0.000	1	111.0750	0.000	1	111.2480	0.327	3	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:I-1:	C(C[5]C[5]N[5]H)(CHHI)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHO)(H)	C(CC[5]HO)(H)2(I)	C(C[5]C[5]N[5]H)(CHHI)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(H)2(I)	111.4765	3.369	2	111.4765	11.353	2	111.4765	11.353	2	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:S-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H)	C(CC[5]HS)(H)3	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H){4|H<1>}	C(CC[5]HS)(H)3	111.5460	0.000	1	111.5460	0.000	1	111.5460	0.000	1	112.8911	3.412	17	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CHHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5,5]N[5]H)(CHHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[5]HO)(OH)(H)2	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	112.2284	0.815	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(OC)(H)	C[5](C[5]C[5]FF)(C[5]C[5]H)(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(OC)(H)	C[5](C[5]C[5]FF)(C[5]C[5]H)(CCHO)(H){1|O<2>,2|H<1>}	C(CC[5]HO)(OC)(H)2	111.1870	0.000	1	111.1870	0.000	1	111.9555	1.181	2	112.2284	0.815	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C(CC[5]HO)(OC)(H)2	112.7240	0.000	1	112.7240	0.000	1	111.9555	1.181	2	112.2284	0.815	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H){1|O<2>,3|H<1>}	C(CC[5]HO)(OH)(H)2	113.4860	0.000	1	113.4860	0.000	1	112.5096	0.810	5	112.2284	0.815	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCHO)(H){1|O<1>}	C(CC[5]HO)(OH)(H)2	111.2800	0.000	1	111.2800	0.000	1	112.5096	0.810	5	112.2284	0.815	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){2|C<4>}	C(CC[5]HO)(OH)(H)2	113.1650	0.000	1	113.1650	0.000	1	112.5096	0.810	5	112.2284	0.815	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(OC)(H)2	C(C[5]C[5]N[5]H)(CHHO)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){1|O<1>}	C(CC[5]HO)(OC)(H)2	112.3085	0.514	2	112.3085	0.264	2	112.5096	0.810	5	112.2284	0.815	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCH)(H)2	C(C[5]C[5,5]N[5]H)(CCHH)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HO)(CCH)(H)2	111.7850	0.000	1	111.7850	0.000	1	111.7850	0.000	1	112.3579	5.500	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HO)(CC[5]C)(H)2	111.1920	0.000	1	111.7475	0.617	2	113.9180	6.651	4	112.3579	5.500	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HO)(CC[5]C)(H)2	112.3030	0.000	1	111.7475	0.617	2	113.9180	6.651	4	112.3579	5.500	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C(CC[5]HO)(CCC)(H)2	116.0885	0.702	2	116.0885	0.493	2	113.9180	6.651	4	112.3579	5.500	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2H)(CHHN)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(NCH)(H)2	C(C[5]C[5]2H)(CHHN)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(H){1|C<4>,2|H<1>}	C(CC[5]HO)(NCH)(H)2	109.7495	0.240	2	109.7495	0.057	2	109.7495	0.057	2	112.3579	5.500	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCO)(H)2	110.7300	0.000	1	110.7300	0.000	1	110.7300	0.000	1	112.3579	5.500	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CHHN)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(NCC)(H)2	C(C[5]C[5]N[5]H)(CHHN)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){1|O<1>,2|H<1>}	C(CC[5]HO)(NCC)(H)2	112.9465	1.572	2	112.9465	2.471	2	112.9465	2.471	2	112.3579	5.500	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:N-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(NN)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H)	C(CC[5]HN)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(NN)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H){1|O<1>}	C(CC[5]HN)(CH3)(H)2	113.3243	4.472	4	113.3243	19.995	4	113.3243	19.995	4	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(OC)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H)	C(CC[5]HO)(CCCH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(OC)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HO)(CCCH)(H)2	116.6573	0.626	4	116.6573	0.392	4	117.0264	0.975	5	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(OH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H)	C(CC[5]HO)(CCCH)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(OH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HO)(CCCH)(H)2	118.5030	0.000	1	118.5030	0.000	1	117.0264	0.975	5	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO)(H)	C(CC[6a]CH)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]O[5]O)(CCHO)(H){2|C<3>,2|H<1>}	C(CC[6a]CH)(CC[5]HO)(H)2	113.2050	0.000	1	113.2050	0.000	1	113.2050	0.000	1	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	115.2870	0.000	1	115.2870	0.000	1	115.2870	0.000	1	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H)	C(C[6]C[6]2H)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CC[6]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(H){1|C<4>,2|H<1>}	C(C[6]C[6]2H)(CC[5]HO)(H)2	113.1080	0.000	1	113.1080	0.000	1	113.1080	0.000	1	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:F-1:F-1:	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCFF)(F)2	C(C[5]C[5]N[5]H)(CCFF)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){4|H<1>}	C(CC[5]HO)(CCFF)(F)2	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(OH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCHH)(H)2	116.3810	0.000	1	116.3810	0.000	1	114.0760	10.626	2	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(OSi)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H)	C(CC[5]HO)(CHHO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(OSi)(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHO)(H){1|O<1>}	C(CC[5]HO)(CHHO)(H)2	111.7710	0.000	1	111.7710	0.000	1	114.0760	10.626	2	114.6511	8.907	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,5]N[5]H)(CCHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CCHO)(H)	C(CC[5]HO)(CCHO)(OC)(H)	C(C[5]C[5,5]N[5]H)(CCHO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]S)(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HO)(CCHO)(OC)(H)	112.2297	0.685	4	112.2297	0.470	4	112.2297	0.470	4	113.1353	5.786	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(OC)(H)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]N)(CCHO)(H)	C(CC[5]HO)(CCHO)(OC)(H)	C(C[5]C[5]2H)(CCHO)(OC)(H)	C[5](C[5]C[6a]S[5]C)(C[5]C[5]N)(CCHO)(H){1|N<3>,2|C<3>}	C(CC[5]HO)(CCHO)(OC)(H)	110.0985	0.339	2	110.0985	0.115	2	112.6653	9.701	4	113.1353	5.786	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(OH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCCH)(OC)(H)	C(C[5]C[5]2H)(CCHO)(OH)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C(CC[5]HO)(CCCH)(OC)(H)	115.2320	1.624	2	115.2320	2.636	2	112.6653	9.701	4	113.1353	5.786	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-2:H-1:	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H)	C(CC[5]HO)(CH3)(CC)(H)	C(C[5]C[5]N[5]H)(CCCH)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CH3)(CC)(H)	112.0710	0.000	1	112.0710	0.000	1	112.0710	0.000	1	113.1353	5.786	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]N[5]H)(CCHO)(OC)(H)	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHO)(H)	C(CC[5]HO)(CCHO)(OH)(H)	C(C[5]C[5]N[5]H)(CCHO)(OC)(H)	C[5](C[5]C[5]CH)(N[5]O[5]C)(CCHO)(H){1|C<4>,1|H<1>}	C(CC[5]HO)(CCHO)(OH)(H)	116.4185	0.704	2	116.4185	0.495	2	116.4185	0.495	2	113.1353	5.786	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCCH)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CH3)(CNO)(H)	C(C[5]C[5]N[5]H)(CCCH)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(H){4|H<1>}	C(CC[5]HO)(CH3)(CNO)(H)	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHO)(H)	C(CC[5]HO)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHO)(H){4|H<1>}	C(CC[5]HO)(CH3)2(H)	114.4980	0.000	1	114.4980	0.000	1	115.4558	0.548	5	115.4558	0.548	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H)	C(CC[5]HO)(CCHH)(CH3)(H)	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHO)(H){2|H<1>}	C(CC[5]HO)(CCHH)(CH3)(H)	115.6953	0.590	4	115.6953	0.348	4	115.4558	0.548	5	115.4558	0.548	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	C[5](C[5,5]C[3x5]O[5]O)(C[5]N[5,5]O)(CCHO)(OH)	C(CC[5]HO)(H)3	C(C[5]C[5,5]C[5]O)(CH3)(OH)(H)	C[5](C[5,5]C[3x5]O[5]O)(C[5]N[5,5]O)(CCHO)(OH){1|O<2>,3|C<4>}	C(CC[5]HO)(H)3	113.7810	0.000	1	113.7810	0.000	1	113.7810	0.000	1	113.3893	0.542	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(OC)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(OH)	C(CC[5]HO)(H)3	C(C[5]C[5]2O)(CH3)(OC)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]O)(CCHO)(OH){2|C<4>}	C(CC[5]HO)(H)3	113.8470	0.000	1	113.8470	0.000	1	113.8470	0.000	1	113.3893	0.542	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC)	C(CC[5]HO)(H)3	C(C[5]C[5]N[5]O)(CH3)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC){1|O<1>,2|H<1>}	C(CC[5]HO)(H)3	112.5400	0.000	1	112.5400	0.000	1	112.5400	0.000	1	113.3893	0.542	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]2C)(CCHH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHO)(CN){4|H<1>}	C(CC[5]HO)(CCHH)(H)2	117.1930	0.000	1	117.1930	0.000	1	117.1930	0.000	1	116.6830	0.557	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(OH)(H)	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHO)(OH)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(OH)(H)	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHO)(OH){2|H<1>}	C(CC[5]HO)(CCHH)(H)2	116.4280	0.851	2	116.4280	0.725	2	116.4280	0.725	2	116.6830	0.557	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:3:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-4:C-4:H-1:	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO)	C(CC[5]HO)(CH3)2(H)	C(C[5]C[5]N[5]C)(CCCH)(OC)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO){1|O<1>,2|H<1>}	C(CC[5]HO)(CH3)2(H)	118.3850	0.000	2	118.3850	0.000	2	118.3850	0.000	2	118.3850	0.000	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO){1|C<2>,3|H<1>}	C(CC[5]HO)(CCHH)(H)2	116.4350	0.000	1	116.4350	0.000	1	116.4350	0.000	1	116.4350	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:2:4:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[3]-4:C[5]-4:O[5]-2:C-4:	C[5,6]-4:C-4:O-2:H-1:	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	C[5](C[3]C[3]O[3]C)(C[5]C[5]CH)(O[5]C[5])(CCHO)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	C(C[5]C[3]C[5]O[5])(CC[5,6]HO)(OC)(H)	C[5](C[3]C[3]O[3]C)(C[5]C[5]CH)(O[5]C[5])(CCHO){1|O<1>,4|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(OC)(H)	113.1460	0.280	2	113.1460	0.078	2	113.1460	0.078	2	113.1460	0.078	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	3:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CH3)(H)	C(C[5]C[5]2H)(CC[6a]CH)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HO)(CH3)(H)	115.7390	0.047	2	115.7390	0.002	2	115.7390	0.002	2	115.7390	0.002	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)(CC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	112.7313	1.292	4	112.7313	1.670	4	112.6880	1.262	5	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)(CN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	112.5150	0.000	1	112.5150	0.000	1	112.6880	1.262	5	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,5]C[5]H)(CH3)(OC)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	C(CC[5]HO)(H)3	114.1120	0.000	1	114.1120	0.000	1	114.1120	0.000	1	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|F<1>,2|C<4>,4|H<1>}	C(CC[5]HO)(H)3	114.0433	0.391	4	114.0872	1.390	6	114.3533	3.266	9	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C(CC[5]HO)(H)3	114.1750	2.543	2	114.0872	1.390	6	114.3533	3.266	9	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OC)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCHO)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[5]HO)(H)3	118.1350	0.000	1	118.1350	0.000	1	114.3533	3.266	9	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]HO)(H)3	112.2440	0.000	1	112.2440	0.000	1	114.3533	3.266	9	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHO)(H){2|C<4>,5|H<1>}	C(CC[5]HO)(H)3	114.2780	0.000	1	114.2780	0.000	1	114.3533	3.266	9	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5,5a]CO)(C[5]N[5,5a]CH)(CCHO)(H){2|C<3>}	C(CC[5]HO)(H)3	113.7580	0.000	1	113.7580	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHO)(H){1|S<4>,2|H<1>}	C(CC[5]HO)(H)3	111.9575	0.520	2	111.9575	0.270	2	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHO)(H){1|O<1>}	C(CC[5]HO)(H)3	114.1660	0.000	1	114.1660	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H){1|C<3>,2|H<1>}	C(CC[5]HO)(H)3	113.4230	0.000	1	113.4230	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(H)3	112.6960	0.000	1	112.6960	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5,5a]HH)(C[5]N[5,5a]HH)(CCHO)(H){1|C<3>,1|N<2>}	C(CC[5]HO)(H)3	113.0110	0.000	1	113.0110	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	C(CC[5]HO)(H)3	110.8350	0.000	1	110.8350	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5a]O[5]H)(C[5]C[5]ReH)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OH)(H)	C[5](C[5]C[5a]O[5]H)(C[5]C[5]ReH)(CCHO)(H){1|C<3>,1|C<4>,1|O<2>}	C(CC[5]HO)(H)3	112.8510	0.000	1	112.8510	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(OSi)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CCHO)(H)	C(CC[5]HO)(H)3	C(C[5]C[5]2H)(CH3)(OSi)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HO)(H)3	113.4120	0.000	1	113.4120	0.000	1	112.8067	1.017	10	113.3920	2.295	25	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:N-2:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H)	C(CC[5]HN)(OC)(H)2	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	C(CC[5]HN)(OC)(H)2	114.1540	0.000	1	114.1540	0.000	1	114.1540	0.000	1	113.0000	1.744	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){2|H<1>}	C(CC[5]HO)(OH)(H)2	113.2860	0.000	1	113.2860	0.000	1	112.4230	1.490	2	113.0000	1.744	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHO)(H)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(CCHO)(H){1|C<4>,1|O<1>}	C(CC[5]HO)(OH)(H)2	111.5600	0.000	1	111.5600	0.000	1	112.4230	1.490	2	113.0000	1.744	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C(CC[5]HO)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]HO)(CCC)(H)2	115.9655	0.312	2	115.9655	0.097	2	113.0723	2.710	10	113.0723	2.710	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HO)(CC[5]C)(H)2	111.6870	0.199	3	111.6870	0.040	3	113.0723	2.710	10	113.0723	2.710	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(CC[6]C)(H)2	C(C[5]C[5]2H)(CCHH)(OC)(H)	C[5](C[5]C[6]O[5]H)(C[5]C[5]HH)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HO)(CC[6]C)(H)2	112.4340	0.000	1	112.4340	0.000	1	113.0723	2.710	10	113.0723	2.710	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HO)(CC[5]C)(H)2	112.5370	0.000	1	112.7500	0.091	2	113.0723	2.710	10	113.0723	2.710	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HO)(CC[5]C)(H)2	112.9630	0.000	1	112.7500	0.091	2	113.0723	2.710	10	113.0723	2.710	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C(CC[5]HO)(CC[5]C)(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HO)(CC[5]C)(H)2	113.5870	0.000	1	113.5870	0.000	1	113.0723	2.710	10	113.0723	2.710	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OSi)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(OSi)(H)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(CCHO)(H){1|O<1>,2|C<3>}	C(CC[5]HO)(CCO)(H)2	112.2100	0.000	1	112.2100	0.000	1	113.0723	2.710	10	113.0723	2.710	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-1:	C[5,6,6]-4:C-4:H-1:H-1:	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O)	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C(CC[5,6,6]HH)(C[5]C[5]2O)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(O){2|H<1>,2|O<2>}	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	115.2990	0.000	1	115.2990	0.000	1	115.2990	0.000	1	114.2020	7.991	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]O[5]H)(CCHO)(H)	C(CC[5]CO)(CC[5]HO)(H)2	C(C[5]C[5,5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]O[5]H)(CCHO)(H){1|O<1>,2|C<3>,3|H<1>,4|C<4>}	C(CC[5]CO)(CC[5]HO)(H)2	115.3690	0.000	1	115.3690	0.000	1	115.3690	0.000	1	114.2020	7.991	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H)	C(C[5]C[5]2H)(CC[5]HO)(H)2	C(C[5]C[5,5]C[5]H)(CC[5]HH)(OH)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]2H)(CC[5]HO)(H)2	110.6170	0.000	1	110.6170	0.000	1	110.6170	0.000	1	114.2020	7.991	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5,6]HH)(CCHO)(H)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(OH)(H)	C[5](C[5,6]C[3,6]C[5,6]H)(C[5]C[5,6]HH)(CCHO)(H){2|H<1>,2|O<2>,3|C<4>}	C(CC[5]HO)(CCHH)(H)2	115.0550	0.000	1	115.0550	0.000	1	115.0550	0.000	1	114.2020	7.991	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H)	C(CC[5]HO)(CHHN)(H)2	C(C[5]C[5]2H)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,2|H<1>}	C(CC[5]HO)(CHHN)(H)2	114.6820	0.000	1	114.6820	0.000	1	114.6820	0.000	1	114.2020	7.991	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H)	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CC[3]HH)(OC)(H)	C[5](C[5]C[3]O[5]H)(C[5]C[5]CO)(CCHO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(C[3]C[3]O[3]C)(CC[5]HO)(H)2	118.1690	0.000	1	118.1690	0.000	1	118.1690	0.000	1	114.2020	7.991	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:S-2:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H)	C(CC[5]HS)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H){4|H<1>}	C(CC[5]HS)(CH3)(H)2	110.2230	0.000	1	110.2230	0.000	1	110.2230	0.000	1	114.2020	7.991	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H)	C(CC[5]HO)(CCCH)(OC)(H)	C(C[5]C[5]2H)(CCHO)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHO)(H){1|O<1>}	C(CC[5]HO)(CCCH)(OC)(H)	113.5025	0.216	2	113.5025	0.047	2	113.5025	0.047	2	113.4550	0.030	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	C[5](C[5]C[5]HH)2(CCHO)(H)	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){4|H<1>}	C(C[5]C[5]2H)(CC[5]HO)(OH)(H)	113.4075	0.183	2	113.4075	0.034	2	113.4075	0.034	2	113.4550	0.030	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]HH)2(CCHO)(H)	C(CC[5]HO)(CHHO)(CH3)(H)	C(C[5]C[5]2H)(CCCH)(OH)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CHHO)(CH3)(H)	113.5180	0.000	1	113.5180	0.000	1	113.5180	0.000	1	113.5180	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:4:2:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:O-2:	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HH)(CC[5]HO)(CCHO)(OH)	C(C[5]C[5,5]C[5]H)(CCCO)(OC)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]HO)(CCHO)(H){1|O<1>,3|C<4>,3|H<1>}	C(CC[5]HH)(CC[5]HO)(CCHO)(OH)	116.5260	1.759	2	116.5260	3.095	2	116.5260	3.095	2	116.5260	3.095	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:C-4:	C(C[5]C[5]2H)(CC3)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(CH3)3	C(C[5]C[5]2H)(CC3)(OSi)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CH3)3	115.0430	0.000	1	115.0430	0.000	1	115.0430	0.000	1	115.0430	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	3:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH)	C(C[6a]C[6a]2)(CC[5]HO)(H)2	C(C[5]C[5,5]C[5]O)(CC[6a]HH)(OC)(H)	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CCHO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(C[6a]C[6a]2)(CC[5]HO)(H)2	113.6060	0.327	2	113.6060	0.107	2	113.6060	0.107	2	113.6060	0.107	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH)	C(CC[5]HO)(H)3	C(C[5]C[5,6]C[5]O)(CH3)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(OH){2|C<4>,2|O<2>,3|H<1>}	C(CC[5]HO)(H)3	113.6080	0.000	1	113.6080	0.000	1	113.6080	0.000	1	113.6080	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	C[5](C[5,6]C[5a,6]N[5,6]H)(C[5]C[5]HH)(CCHO)(OH)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5,6]C[5]O)(CHHO)(OH)(H)	C[5](C[5,6]C[5a,6]N[5,6]H)(C[5]C[5]HH)(CCHO)(OH){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(CC[5]HO)(OH)(H)2	111.7250	1.050	3	111.7250	1.103	3	111.7250	1.103	3	111.7250	1.103	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C-4:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6,6]-4:C-4:H-1:H-1:	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	C(CC[5,6,6]HH)(C[5]C[5]2O)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(C[5,6,6]C[5,6]2C[6,6])(CC[5]HO)(H)2	114.9060	0.000	1	114.9060	0.000	1	114.9060	0.000	1	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH)	C(CC[5]HO)(CCCH)(H)2	C(C[5]C[5]2O)(CCHH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHO)(OH){1|H<1>,1|O<1>}	C(CC[5]HO)(CCCH)(H)2	116.6490	0.000	1	116.6490	0.000	1	116.6490	0.000	1	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[3x5]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH)	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	C(C[5]C[5]2O)(CC[3x5]HH)(OH)(H)	C[5](C[5]C[3,5]C[5]H)(C[5]C[3,5]CC)(CCHO)(OH){2|C<4>,2|H<1>,2|O<2>}	C(C[3x5]C[5,5]3)(CC[5]HO)(H)2	115.6305	0.095	2	115.6305	0.009	2	115.6305	0.009	2	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	116.8057	0.618	3	116.8057	0.382	3	114.5272	1.601	22	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OC){1|O<1>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	113.3650	0.000	1	113.3650	0.000	1	114.5272	1.601	22	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C(C[5]C[5]2O)(CC[5,6]HH)(OC)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	114.6980	0.000	1	114.6980	0.000	1	114.5272	1.601	22	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]CH)(CCHO)(OH){1|O<2>,2|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	114.3973	0.878	6	114.3973	0.770	6	114.5272	1.601	22	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){1|O<2>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	113.9787	1.116	8	114.0668	0.962	11	114.5272	1.601	22	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5,6]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	C(C[5]C[5]2O)(CC[5,6]HH)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHO)(OH){2|H<1>,2|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HO)(H)2	114.3017	0.583	3	114.0668	0.962	11	114.5272	1.601	22	114.7083	1.594	26	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC)	C(CC[5]HO)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CH3)(CCH)(H)	118.8677	1.736	6	118.8677	3.015	6	118.8295	2.177	8	118.8295	2.177	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:3:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:H-1:	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OH)	C(CC[5]HO)(CH3)(CCH)(H)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OH){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CH3)(CCH)(H)	118.7150	0.358	2	118.7150	0.128	2	118.8295	2.177	8	118.8295	2.177	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:2:	4:4:4:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC)	C(CC[5]HO)(CCCH)(CH3)(H)	C(C[5]C[5]2O)(CCCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(OC){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CCCH)(CH3)(H)	119.5170	0.000	1	119.5170	0.000	1	119.5170	0.000	1	119.5170	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:4:	4:2:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:N[5]-4:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3)	C(CC[5]HO)(OH)(H)2	C(C[5]C[5]N[5]C)(CHHO)(OH)(H)	C[5](C[5]C[5]HH)(N[5]O[5]CH)(CCHO)(CH3){2|H<1>}	C(CC[5]HO)(OH)(H)2	111.5950	0.000	1	111.5950	0.000	1	111.5950	0.000	1	111.5950	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO)	C(CC[5]HO)(CCHH)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO){2|C<4>,4|H<1>}	C(CC[5]HO)(CCHH)(H)2	116.4080	0.000	1	116.4080	0.000	1	116.2680	0.039	2	115.8343	1.109	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CCHH)(OS)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3)	C(CC[5]HH)(CC[5]HO)(H)2	C(C[5]C[5,5]C[5]C)(CCHH)(OS)(H)	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5]C[5,6a]HH)(CCHO)(CH3){1|C<4>,2|H<1>,3|C<3>}	C(CC[5]HH)(CC[5]HO)(H)2	116.1280	0.000	1	116.1280	0.000	1	116.2680	0.039	2	115.8343	1.109	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO)	C(CC[5]HH)(CC[5]HO)(H)2	C(C[5]C[5,5]C[5]2)(CCHH)(OC)(H)	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]O[5]C)(C[5]C[5]HH)(CCHO){1|C<3>,1|N<3>,3|C<4>,5|H<1>}	C(CC[5]HH)(CC[5]HO)(H)2	116.6100	0.465	2	116.6100	0.216	2	116.6100	0.216	2	115.8343	1.109	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3)	C(CC[5]HO)(CH3)(H)2	C(C[5]C[5]2C)(CCHH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCHO)(CH3){1|C<3>,3|H<1>}	C(CC[5]HO)(CH3)(H)2	113.9980	0.000	1	113.9980	0.000	1	113.9980	0.000	1	115.8343	1.109	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:1:	4:4:4:4:	4:4:1:1:	C[5]-4:C-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[3,5]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3)	C(C[3,5]C[3,5]C[5]O[3])(CC[5]HO)(H)2	C(C[5]C[5]2C)(CC[3,5]HH)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCHO)(CH3){1|O<1>}	C(C[3,5]C[3,5]C[5]O[3])(CC[5]HO)(H)2	115.2520	0.000	1	115.2520	0.000	1	115.2520	0.000	1	115.8343	1.109	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:2:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-2:C-2:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CH3)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]O[5]H)(CH3)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]CC)(H)3	112.2300	0.000	1	112.2300	0.000	1	112.2300	0.000	1	112.2300	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:2:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:C-2:C-2:	C[5,6]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC3)(H)	C(C[6a]C[6a]2)(CC[5]CC)(H)2	C(C[5]C[5,6]O[5]H)(CC[6a]HH)(CN)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CC3)(H){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]CC)(H)2	109.2410	0.000	1	109.2410	0.000	1	109.2410	0.000	1	109.2410	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-2:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)(CC)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C(CC[5]CO)(H)3	109.9290	0.000	1	109.9290	0.000	1	109.9290	0.000	1	110.4965	0.644	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:O-2:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]O[5]H)(CF3)(OH)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCOO)(H)	C(CC[5]OO)(F)3	C(C[5]C[5]O[5]H)(CF3)(OH)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCOO)(H){2|C<4>}	C(CC[5]OO)(F)3	111.0640	0.000	1	111.0640	0.000	1	111.0640	0.000	1	110.4965	0.644	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:2:2:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:C-2:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C[5](C[5]C[5]ClH)(C[5]C[5]HH)(CC3)(H)	C(C[6a]C[6a]2)(CC[5]CC)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(CN)2	C[5](C[5]C[5]ClH)(C[5]C[5]HH)(CC3)(H){4|H<1>}	C(C[6a]C[6a]2)(CC[5]CC)(H)2	107.8800	0.000	1	107.8800	0.000	1	107.8800	0.000	1	107.8800	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:1:	3:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:F-1:F-1:	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H)	C(C[6a]C[6a]2)(CC[5]HN)(F)2	C(C[5]C[5]O[5]H)(CC[6a]FF)(NCH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]HN)(F)2	112.9420	0.000	1	112.9420	0.000	1	112.9420	0.000	1	112.9420	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(F)3	C(C[5]C[5]O[5]H)(CF3)(NHS)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<1>}	C(CC[5]HN)(F)3	110.5310	0.000	1	110.5310	0.000	1	110.5310	0.000	1	110.5310	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H){1|C<4>,1|O<1>}	C(CC[5]HN)(CCHH)(H)2	110.9390	0.000	1	110.8370	0.021	2	110.8370	0.021	2	110.8370	0.021	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NHS)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<1>}	C(CC[5]HN)(CCHH)(H)2	110.7350	0.000	1	110.8370	0.021	2	110.8370	0.021	2	110.8370	0.021	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]CH)(H)3	110.3942	0.624	4	110.3942	0.390	4	110.1945	0.451	11	110.1945	0.451	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]CH)(H)3	109.5307	0.502	3	109.5307	0.252	3	110.1945	0.451	11	110.1945	0.451	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO){2|F<1>}	C(CC[5]CH)(H)3	110.4928	0.577	4	110.4928	0.333	4	110.1945	0.451	11	110.1945	0.451	11	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO){1|C<4>,3|H<1>}	C(CC[5]CH)(CCO)(H)2	112.1790	0.000	1	112.1790	0.000	1	112.1790	0.000	1	112.1790	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:4:	3:4:1:1:	C[5]-4:C-4:N-3:H-1:	N[5]-3:S[5]-2:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]N[5]S[5]C)(CC[6a]HH)(NCH)(H)	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3){1|N<3>}	C(C[6a]C[6a]2)(CC[5]HN)(H)2	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(CH3){1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	110.6920	0.000	1	110.6920	0.000	1	110.6920	0.000	1	111.8725	2.787	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-3:N[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	C[5](C[5]O[5]O)(N[5]C[5])(CCHN)(CH3)	C(CC[5]HN)(H)3	C(C[5]C[5]N[5]C)(CH3)(NHS)(H)	C[5](C[5]O[5]O)(N[5]C[5])(CCHN)(CH3){1|C<3>}	C(CC[5]HN)(H)3	113.0530	0.000	1	113.0530	0.000	1	113.0530	0.000	1	111.8725	2.787	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:2:4:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCCH){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(CC[5]CH)(H)3	110.3920	0.000	1	110.3920	0.000	1	110.3920	0.000	1	112.0347	0.762	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:2:4:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:N[5]-3:N[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH){3|C<3>,4|H<1>}	C(CC[5]CH)(H)3	112.2950	0.399	2	112.2950	0.159	2	112.2950	0.159	2	112.0347	0.762	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:2:4:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[6a]-3:C[5]-3:N[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5])(CCHN)	C(CC[5]HN)(H)3	C(C[5]C[6a]C[5]N[5])(CH3)(NCH)(H)	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5])(CCHN){2|H<1>,3|C<3>}	C(CC[5]HN)(H)3	112.4087	0.446	3	112.4087	0.199	3	112.4087	0.199	3	112.0347	0.762	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:2:4:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C[5]-3:N[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5])(CCCH)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5])(CCCH){1|N<3>,2|H<1>,3|C<3>}	C(CC[5]CH)(CCHH)(H)2	111.3280	0.597	2	111.3280	0.356	2	111.3280	0.356	2	111.3280	0.356	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(CC[5]CH)(H)3	112.7660	0.192	2	112.7660	0.037	2	112.7660	0.037	2	112.7660	0.037	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C-4:N-3:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH)	C(CC[5]CH)(NOO)(H)2	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(NOO)(H)2	111.9520	0.000	1	111.9520	0.000	1	111.9520	0.000	1	112.4680	1.443	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(CCCH)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(CCCH){3|H<1>,4|C<3>}	C(CC[5]CH)(CC[5a]O)(H)2	112.9840	0.000	1	112.9840	0.000	1	112.6400	1.988	3	112.4680	1.443	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(C[5]N[5]O)(CCCH)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(C[5]N[5]O)(CCCH){1|Br<1>,2|H<1>,4|C<3>}	C(CC[5]CH)(CC[6a]O)(H)2	112.4680	1.949	2	112.4680	3.798	2	112.6400	1.988	3	112.4680	1.443	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(F)3	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[5]CH)(F)3	114.7930	0.000	1	114.7930	0.000	1	114.7930	0.000	1	114.7930	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(H)	C(CC[5]CH)(CNO)(H)2	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(H){2|H<1>,4|C<3>}	C(CC[5]CH)(CNO)(H)2	111.0800	0.000	1	111.0800	0.000	1	111.0800	0.000	1	112.3587	1.598	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(CC[6a]O)(H)2	112.9980	0.863	2	112.9980	0.744	2	112.9980	0.744	2	112.3587	1.598	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	3:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]CH)(H)2	111.5580	0.000	1	111.5580	0.000	1	111.5580	0.000	1	111.8150	0.132	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	3:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(NCS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHN)(OC){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HN)(H)2	112.0720	0.000	1	112.0720	0.000	1	112.0720	0.000	1	111.8150	0.132	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|Br<1>,1|C<4>,2|C<3>}	C(CC[5]CH)(H)3	110.0140	0.553	2	110.8257	1.173	4	111.2448	1.758	5	111.6535	2.408	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(H)3	111.6375	0.760	2	110.8257	1.173	4	111.2448	1.758	5	111.6535	2.408	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(H)3	112.9210	0.000	1	112.9210	0.000	1	111.2448	1.758	5	111.6535	2.408	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5]2O)(CH3)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH){2|C<3>}	C(CC[5]CH)(H)3	113.6970	0.000	1	113.6970	0.000	1	113.6970	0.000	1	111.6535	2.408	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH){2|C<3>}	C(CC[5]CH)(CCHH)(H)2	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	114.2680	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:3:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CH3)(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH)	C(CC[5]HN)(H)3	C(C[5]C[5,6a]C[5]N)(CH3)(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HN)(H)3	115.6690	0.000	1	115.6690	0.000	1	115.6690	0.000	1	115.6690	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:3:	4:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(CCC)	C(CC[5]HN)(CH3)(H)2	C(C[5]C[5,6a]C[5]C)(CCHH)(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(CCC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HN)(CH3)(H)2	113.6010	0.000	1	113.6010	0.000	1	113.6010	0.000	1	113.6010	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:4:	3:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH)	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5]CH)(H)2	111.1295	0.552	4	111.1295	0.305	4	111.1295	0.305	4	111.1295	0.305	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2C)(CF3)(CCH)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3)	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CF3)(CCH)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3){3|C<3>}	C(CC[5]CH)(F)3	114.1130	0.000	1	114.1130	0.000	1	114.1130	0.000	1	112.8735	3.073	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]2C)(CH3)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	112.8735	3.073	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:3:4:4:	4:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHN)(CH3)	C(CC[5]HN)(CCCH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(NCH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHN)(CH3){1|H<1>,1|O<1>}	C(CC[5]HN)(CCCH)(H)2	113.0710	0.000	1	113.0710	0.000	1	113.0710	0.000	1	113.0710	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:4:2:4:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(CCCH)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(CCCH){1|C<4>}	C(CC[5]CH)(CCHH)(H)2	111.4295	0.449	2	111.4295	0.202	2	111.4295	0.202	2	111.4295	0.202	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CH)(H)3	113.4070	0.000	1	113.4070	0.000	1	113.2630	0.117	3	113.2630	0.117	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){2|C<3>,4|H<1>}	C(CC[5]CH)(H)3	113.1910	0.451	2	113.1910	0.204	2	113.2630	0.117	3	113.2630	0.117	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHN)(H)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]O[5]H)(CC[6a]HH)(NCH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHN)(H){1|C<4>,1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]HN)(H)2	112.9060	0.000	1	112.9060	0.000	1	112.9060	0.000	1	112.9060	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	110.7185	0.825	8	110.9603	1.122	9	111.5799	2.117	15	111.5799	2.117	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,1|S<4>}	C(CC[5]CH)(H)3	112.8950	0.000	1	110.9603	1.122	9	111.5799	2.117	15	111.5799	2.117	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	109.9390	0.000	1	109.9390	0.000	1	111.5799	2.117	15	111.5799	2.117	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(H)3	113.0232	1.013	5	113.0232	1.026	5	111.5799	2.117	15	111.5799	2.117	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(OH)(H)2	109.9730	0.000	1	109.9730	0.000	1	109.9730	0.000	1	113.2142	7.190	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(OSi)(H)2	C(C[5]C[5]O[5]H)(CHHO)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(OSi)(H)2	115.3390	0.000	1	115.3390	0.000	1	115.3390	0.000	1	113.2142	7.190	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(SC)(H)2	C(C[5]C[5]O[5]H)(CHHS)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(SC)(H)2	113.7725	2.435	2	113.7725	5.927	2	113.7725	5.927	2	113.2142	7.190	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:F-1:F-1:	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(COO)(F)2	C(C[5]C[5]O[5]H)(CCFF)(NHS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(COO)(F)2	111.3820	0.049	2	111.3820	0.002	2	111.3820	0.002	2	111.0131	5.238	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(COO)(H)2	108.8707	2.111	3	108.8707	4.458	3	110.0065	5.339	6	111.0131	5.238	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C(CC[5]HN)(COO)(H)2	113.6830	0.000	1	113.6830	0.000	1	110.0065	5.339	6	111.0131	5.238	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(COO)(H)2	109.8720	0.597	2	109.8720	0.356	2	110.0065	5.339	6	111.0131	5.238	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:O-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(OCoC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(OCoC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(OCoC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(OCoC)(H)2	113.6640	0.188	2	113.6640	0.035	2	113.6640	0.035	2	111.0131	5.238	10	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:2:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(COO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCC)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(COO)(OH)(H)	111.2000	0.892	2	111.2000	0.796	2	111.4594	0.628	5	111.4594	0.628	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:2:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(COO)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(NCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(COO)(OH)(H)	111.6323	0.863	3	111.6323	0.746	3	111.4594	0.628	5	111.4594	0.628	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:N-3:H-1:	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(CCHH)(NOO)(H)	C(C[5]C[5]O[5]H)(CCHN)(NHS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]HN)(CCHH)(NOO)(H)	111.2740	0.000	1	111.2740	0.000	1	111.2740	0.000	1	111.2740	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:4:4:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(CCHH)(CF3)(H)	C(C[5]C[5]O[5]H)(CCCH)(NCH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(CCHH)(CF3)(H)	113.1400	0.000	1	113.1400	0.000	1	113.1400	0.000	1	113.1400	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(CH3)	C(CC[5]HN)(CH3)(H)2	C(C[5]C[5]O[5]C)(CCHH)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(CH3){1|O<1>}	C(CC[5]HN)(CH3)(H)2	113.2540	0.000	1	113.2540	0.000	1	113.2540	0.000	1	113.2540	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:2:4:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[5]C[6a]N[5]O)(C[6a]C[6a]2)(O[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[5]C[6a]N[5]O)(C[6a]C[6a]2)(O[5]C[5])(CCCH){1|O<1>,2|H<1>,5|C<3>}	C(CC[5]CH)(H)3	110.2060	0.000	1	110.2060	0.000	1	110.2060	0.000	1	110.2060	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCHN)(H)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(NCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(CCHN)(H){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HN)(H)2	112.4280	0.000	1	112.4280	0.000	1	112.4280	0.000	1	112.4280	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.3030	0.000	1	111.3030	0.000	1	111.3030	0.000	1	112.0563	1.602	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.7280	0.000	1	113.7280	0.000	1	113.7280	0.000	1	112.0563	1.602	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(H)3	110.5510	0.378	2	110.5510	0.143	2	110.5510	0.143	2	112.0563	1.602	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){4|H<1>}	C(CC[5]CH)(H)3	112.8960	0.000	1	112.8960	0.000	1	112.8915	0.000	2	112.0563	1.602	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	112.8870	0.000	1	112.8870	0.000	1	112.8915	0.000	2	112.0563	1.602	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2H)(CF3)(NHS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHN)(H)	C(CC[5]HN)(F)3	C(C[5]C[5]2H)(CF3)(NHS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHN)(H){2|C<3>}	C(CC[5]HN)(F)3	112.4780	0.000	1	112.4780	0.000	1	112.4780	0.000	1	112.0563	1.602	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-2:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	C(CC[5]CH)(CN)(H)2	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<4>,1|H<1>}	C(CC[5]CH)(CN)(H)2	109.4810	0.211	2	109.4810	0.044	2	109.4810	0.044	2	109.7877	0.304	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[5]CH)(OC)(H)2	110.4010	0.000	1	110.4010	0.000	1	110.4010	0.000	1	109.7877	0.304	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCCH)(H){1|N<3>,2|C<3>,2|H<1>}	C(CC[5]CH)(CH3)(H)2	112.0810	0.000	1	112.0810	0.000	1	112.0810	0.000	1	111.2867	2.220	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|N<3>}	C(CC[5]CH)(CCHH)(H)2	109.5680	0.000	1	109.5680	0.000	1	109.5680	0.000	1	111.2867	2.220	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(NOO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHN)(H)	C(CC[5]HN)(CH3)(H)2	C(C[5]C[5]2H)(CCHH)(NOO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCHN)(H){2|H<1>}	C(CC[5]HN)(CH3)(H)2	112.2110	0.000	1	112.2110	0.000	1	112.2110	0.000	1	111.2867	2.220	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCCH)(CCC)(H)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){3|H<1>}	C(CC[5]CH)(CCCH)(CCC)(H)	115.0890	0.000	1	115.0890	0.000	1	115.0890	0.000	1	115.0890	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|C<3>}	C(CC[5]CH)(CH3)2(H)	112.4170	0.000	1	112.4170	0.000	1	113.5900	2.752	2	113.5900	2.752	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCH)(H)	C(CC[5]CH)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(CH3)2(H)	114.7630	0.000	1	114.7630	0.000	1	113.5900	2.752	2	113.5900	2.752	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:2:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-2:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(NN)	C(CC[5]CH)(NOO)(H)2	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(NN){2|C<3>}	C(CC[5]CH)(NOO)(H)2	109.3950	0.000	1	109.3950	0.000	1	109.3950	0.000	1	109.3950	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN)	C(CC[6a]HH)(CC[5]HN)(H)2	C(C[5]C[5]2C)(CCHH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CN){4|H<1>}	C(CC[6a]HH)(CC[5]HN)(H)2	110.6160	0.000	1	110.6160	0.000	1	110.6160	0.000	1	110.6160	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:3:4:4:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3){1|C<3>}	C(CC[5]CH)(CH3)(H)2	112.2240	1.157	2	112.2240	1.338	2	112.2240	1.338	2	112.2240	1.338	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHN)(H)	C(C[6a]C[6a]2)(CC[5]HN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(NCS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHN)(H){4|H<1>}	C(C[6a]C[6a]2)(CC[5]HN)(H)2	114.1585	0.138	2	114.1585	0.019	2	114.1585	0.019	2	114.1585	0.019	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	3:4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(OH)(H)	112.0250	0.000	1	112.0250	0.000	1	112.0250	0.000	1	112.0250	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]CH)(H)3	113.4940	0.000	1	113.3405	0.813	32	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.5378	1.105	5	113.3405	0.813	32	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.6722	1.000	9	113.3405	0.813	32	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.0326	0.349	5	113.3405	0.813	32	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.1249	0.934	12	113.3405	0.813	32	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	C(CC[5]CH)(H)3	113.5590	0.000	1	113.5590	0.000	1	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	114.1005	0.752	2	114.1005	0.565	2	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H){3|H<1>,4|C<4>}	C(CC[5]CH)(H)3	111.2560	0.000	1	111.2560	0.000	1	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(H)3	114.4875	0.146	2	114.0440	0.281	4	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.6005	0.190	2	114.0440	0.281	4	113.4022	0.871	40	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(H)3	112.6990	0.000	1	112.6990	0.000	1	111.5700	2.549	2	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C(CC[5]CH)(H)3	110.4410	0.000	1	110.4410	0.000	1	111.5700	2.549	2	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C(CC[5]HN)(H)3	113.8065	1.054	2	113.8065	1.112	2	113.5697	0.803	6	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]HN)(H)3	114.5060	0.000	1	113.3465	2.689	2	113.5697	0.803	6	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NCC)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){3|C<4>,4|H<1>}	C(CC[5]HN)(H)3	112.1870	0.000	1	113.3465	2.689	2	113.5697	0.803	6	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHN)(H){2|C<4>,5|H<1>}	C(CC[5]HN)(H)3	113.5720	0.000	1	113.5720	0.000	1	113.5697	0.803	6	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(NCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCHN)(H){3|C<4>,4|H<1>}	C(CC[5]HN)(H)3	113.5400	0.000	1	113.5400	0.000	1	113.5697	0.803	6	113.3468	1.006	48	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CH)(OH)(H)2	110.0200	0.000	1	110.0200	0.000	1	110.0200	0.000	1	110.3820	0.262	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCHN)(H)	C(CC[5]HN)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CCHN)(H){1|O<1>}	C(CC[5]HN)(OH)(H)2	110.7440	0.000	1	110.7440	0.000	1	110.7440	0.000	1	110.3820	0.262	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CC[3]O)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CC[3]O)(H)2	110.3860	0.000	1	110.3860	0.000	1	110.3860	0.000	1	112.9710	6.518	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C(CC[5]CH)(CCO)(H)2	111.6905	1.694	2	111.6905	2.868	2	113.6172	5.906	4	112.9710	6.518	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCC)(H)2	C(C[5]C[5]2H)(CCHH)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(CC[5]CH)(CCC)(H)2	115.5440	0.000	2	115.5440	0.000	2	113.6172	5.906	4	112.9710	6.518	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	111.5165	1.232	4	111.5165	1.518	4	111.5724	1.154	5	111.4650	0.992	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	111.7960	0.000	1	111.7960	0.000	1	111.5724	1.154	5	111.4650	0.992	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[6a]HH)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[6a]HH)(CC[5]CH)(H)2	110.9280	0.000	1	110.9280	0.000	1	110.9280	0.000	1	111.4650	0.992	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H)	C(C[5]C[5]O[5]H)(CC[5]HN)(OC)(H)	C(C[5]C[5]2H)(CC[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H){1|C<3>,3|H<1>}	C(C[5]C[5]O[5]H)(CC[5]HN)(OC)(H)	112.5840	0.011	2	112.5840	0.000	2	112.5840	0.000	2	112.5840	0.000	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:N-3:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(CCHN)(OH)	C(CC[5]HN)(H)3	C(C[5]C[5,5]C[5]O)(CH3)(NOO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(CCHN)(OH){1|H<1>,2|C<4>}	C(CC[5]HN)(H)3	114.9160	0.000	1	114.9160	0.000	1	114.9160	0.000	1	114.9160	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:1:	4:4:4:4:	4:4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-4:C-3:H-1:	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C[5](C[5]C[5]HH)2(CCCH)(CH3)	C(CC[5]CH)(CCHH)(CCO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C[5](C[5]C[5]HH)2(CCCH)(CH3){1|C<4>,3|H<1>}	C(CC[5]CH)(CCHH)(CCO)(H)	115.6040	0.339	2	115.6040	0.115	2	115.6040	0.115	2	115.6040	0.115	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-4:Br-1:H-1:	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCO)(H)	C(CC[6a]HH)(CC[5]CO)(Br)(H)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCO)(H){1|C<4>}	C(CC[6a]HH)(CC[5]CO)(Br)(H)	111.4040	0.000	1	111.4040	0.000	1	111.4040	0.000	1	111.4040	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCCO)(H){1|H<1>,4|C<4>}	C(CC[5]CO)(H)3	108.1810	0.000	1	108.1810	0.000	1	109.7935	5.200	2	111.8840	15.711	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C(CC[5]CO)(H)3	111.4060	0.000	1	111.4060	0.000	1	109.7935	5.200	2	111.8840	15.711	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:S-2:	N[5]-4:S[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H)	C(CC[5]CS)(H)3	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H){2|C<4>,2|H<1>}	C(CC[5]CS)(H)3	116.0650	0.000	1	116.0650	0.000	1	116.0650	0.000	1	111.8840	15.711	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CH3)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H){1|C<3>,3|C<4>}	C(CC[5]CO)(CH3)(H)2	108.1740	0.000	1	108.1740	0.000	1	108.1740	0.000	1	107.1703	2.297	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(NCCH)(H)2	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]CO)(NCCH)(H)2	106.6685	1.756	2	106.6685	3.083	2	106.6685	3.083	2	107.1703	2.297	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:C-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H){2|H<1>}	C(CC[5]CC)(H)3	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:S[5]-3:C-4:S-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC)	C(CC[5]CO)(H)3	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC){4|H<1>}	C(CC[5]CO)(H)3	114.8520	0.000	1	114.8520	0.000	1	114.8520	0.000	1	114.8520	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CO)(H)3	112.9595	0.515	2	112.9595	0.266	2	112.9595	0.266	2	112.7827	0.227	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(COO)(OH)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)(COO)(OH)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CO)(H)3	112.4290	0.000	1	112.4290	0.000	1	112.4290	0.000	1	112.7827	0.227	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:2:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C[5](C[5]C[5]HH)2(CCCO)(H)	C(CC[5]CO)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C[5](C[5]C[5]HH)2(CCCO)(H){2|C<4>,2|H<1>}	C(CC[5]CO)(OH)(H)2	109.7050	0.912	2	109.7050	0.832	2	109.7050	0.832	2	109.7050	0.832	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:C-3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CC3)(H)	C(CC[6a]C[5]H)(CC[5]CC)(H)2	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CC3)(H){1|H<1>,4|C<3>}	C(CC[6a]C[5]H)(CC[5]CC)(H)2	113.7760	0.000	1	113.7760	0.000	1	112.8985	1.540	2	112.8985	1.540	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-3:C-3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H)	C(CC[6a]CH)(CC[5]CC)(H)2	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H){1|H<1>,1|O<2>,3|C<3>}	C(CC[6a]CH)(CC[5]CC)(H)2	112.0210	0.000	1	112.0210	0.000	1	112.8985	1.540	2	112.8985	1.540	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-3:N-3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(OH)	C(CC[5]CN)(H)3	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CN)(H)3	111.0060	0.000	1	111.0060	0.000	1	111.0060	0.000	1	111.0060	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	3:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-3:C-3:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CC)(H)3	110.5135	0.484	2	110.5135	0.235	2	110.5135	0.235	2	110.6110	0.146	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	3:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-3:N-3:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH)	C(CC[5]CN)(H)3	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CN)(H)3	110.8060	0.000	1	110.8060	0.000	1	110.8060	0.000	1	110.6110	0.146	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:C-3:N-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCN)(H)	C(C[6a]C[6a]2)(CC[5]CN)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCN)(H){1|C<4>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]CN)(H)2	113.7190	0.000	1	113.7190	0.000	1	113.7190	0.000	1	113.7190	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H){1|C<3>,3|H<1>}	C(CC[5]CC)(H)3	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:3:3:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-3:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C[5](C[5]C[5]HH)2(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C[5](C[5]C[5]HH)2(CCCN)(H){4|H<1>}	C(CC[5]CN)(H)3	108.7950	0.000	1	108.7950	0.000	1	108.7950	0.000	1	108.7950	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	2:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]O[5]2H)(CH3)2(H)	C[5](O[5]C[5])2(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]O[5]2H)(CH3)2(H)	C[5](O[5]C[5])2(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	97.3427	0.438	2	97.3427	0.191	2	97.3427	0.191	2	97.3427	0.191	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	2:2:4:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C[5](O[5]C[5])2(CC[5]CH)(CCH)	C(CC[5]2H)(NOO)(H)2	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C[5](O[5]C[5])2(CC[5]CH)(CCH){4|H<1>}	C(CC[5]2H)(NOO)(H)2	110.3360	0.000	1	110.3360	0.000	1	110.3360	0.000	1	110.3360	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	2:2:4:4:	3:4:1:1:	C[5]-4:C-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[5a]-3:C-4:H-1:H-1:	C(C[5]O[5]2C)(CC[5a]HH)2(H)	C[5](O[5]C[5])2(CCCH)2	C(C[5a]C[5a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[5a]HH)2(H)	C[5](O[5]C[5])2(CCCH)2{4|H<1>}	C(C[5a]C[5a]2)(CC[5]CH)(H)2	113.4450	0.565	4	113.4450	0.319	4	113.4450	0.319	4	113.1836	0.402	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	2:2:4:4:	3:4:1:1:	C[5]-4:C-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[6a]-3:C-4:H-1:H-1:	C(C[5]O[5]2C)(CC[6a]HH)2(H)	C[5](O[5]C[5])2(CCCH)2	C(C[6a]C[6a]2)(CC[5]CH)(H)2	C(C[5]O[5]2C)(CC[6a]HH)2(H)	C[5](O[5]C[5])2(CCCH)2{4|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(H)2	112.9222	0.661	4	112.9222	0.437	4	112.9222	0.437	4	113.1836	0.402	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	2:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]O[5]2C)(CH3)2(H)	C[5](O[5]C[5])2(CCCH)2	C(CC[5]CH)(H)3	C(C[5]O[5]2C)(CH3)2(H)	C[5](O[5]C[5])2(CCCH)2{2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	112.4520	0.949	8	112.4520	0.900	8	112.4520	0.900	8	112.4520	0.900	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	2:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-2:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5,5])(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5,5])(C[5]O[5]O)(CCCH)(H){1|Cl<1>,1|N<2>,1|O<2>}	C(CC[5]CH)(H)3	110.9900	1.035	2	110.9900	1.072	2	110.9900	1.072	2	110.9900	1.072	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:S[5]-2:S[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]S[5]2)(CCHH)(CH3)(H)	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[5]S[5]2)(CCHH)(CH3)(H)	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(CC[5]CH)(H)3	114.0090	0.000	1	114.0090	0.000	1	114.0090	0.000	1	112.2577	3.304	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5a]-3:N[5]-2:S[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	C[5](C[5a]N[5a]S[5a])(N[5]C[5])(S[5]C[5])(CCCH){1|O<1>,2|C<3>,2|C<4>}	C(CC[5]CH)(H)3	111.3820	1.417	2	111.3820	2.008	2	111.3820	2.008	2	112.2577	3.304	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:2:4:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:S[5]-2:S[5]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]S[5]2)(CCHH)(CH3)(H)	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH)	C(CC[5]CH)(CCCH)(H)2	C(C[5]C[5]S[5]2)(CCHH)(CH3)(H)	C[5](C[5]C[5,6,6]C[5])(S[5]C[5])2(CCCH){1|C<4>,1|O<1>,2|O<2>,4|H<1>}	C(CC[5]CH)(CCCH)(H)2	111.1360	0.000	1	111.1360	0.000	1	111.1360	0.000	1	111.1360	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	3:4:4:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(CH3)(H)	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H){1|Br<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]CH)(CH3)(H)	113.6020	0.000	1	113.6020	0.000	1	113.6020	0.000	1	113.6020	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(H){1|C<3>,1|S<2>}	C(CC[5]CH)(H)3	111.0495	0.508	2	111.0495	0.258	2	111.0495	0.258	2	112.1898	8.267	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5]C)(C[5]O[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5]C)(C[5]O[5])(CCCH)(H){1|B<4>,1|C<3>}	C(CC[5]CH)(H)3	111.5495	2.425	2	111.5495	5.879	2	111.5495	5.879	2	112.1898	8.267	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]H)(CH3)2(H)	C[5](N[5]C[5,5]H)(O[5]C[5,5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5]O[5]H)(CH3)2(H)	C[5](N[5]C[5,5]H)(O[5]C[5,5])(CCCH)(H){4|C<3>}	C(CC[5]CH)(H)3	117.2095	0.179	2	117.2095	0.032	2	114.0112	17.899	4	112.1898	8.267	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]H)(CH3)2(H)	C[5](N[5]C[5]Si)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5]O[5]H)(CH3)2(H)	C[5](N[5]C[5]Si)(O[5]C[5])(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CH)(H)3	110.8130	3.571	2	110.8130	12.751	2	114.0112	17.899	4	112.1898	8.267	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:S[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]S[5]H)(CH3)2(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5]S[5]H)(CH3)2(H)	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	111.2585	1.910	4	111.2585	3.648	4	111.2585	3.648	4	112.1898	8.267	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5]O[5]H)(CC[6a]CH)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H){1|Br<1>,1|O<1>}	C(CC[5]CH)(CCO)(H)2	111.5680	0.000	1	111.5680	0.000	1	111.5680	0.000	1	111.2287	0.158	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:3:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H)	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H){1|Br<1>,1|O<1>}	C(CC[5]C[6]H)(CCO)(H)2	111.0590	0.379	2	111.0590	0.144	2	111.0590	0.144	2	111.2287	0.158	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5]HH)(CCCH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H)	C(C[5]O[5]2H)(CC[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5]HH)(CCCH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H){1|Br<1>,1|O<1>}	C(C[5]O[5]2H)(CC[5]CH)(H)2	111.0470	0.000	1	111.0470	0.000	1	111.0470	0.000	1	111.2127	1.056	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]N[5]O[5]H)(CCHH)2(H)	C[5](N[5]C[5]S)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CH3)(H)2	C(C[5]N[5]O[5]H)(CCHH)2(H)	C[5](N[5]C[5]S)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(CH3)(H)2	111.1615	1.750	2	111.1615	3.063	2	111.1615	3.063	2	111.2127	1.056	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:4:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C[5]-4:H-1:H-1:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H)	C(CC[5]C[6]H)(C[5]O[5]2H)(H)2	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(CC[5]HH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(H){1|Br<1>,1|O<1>}	C(CC[5]C[6]H)(C[5]O[5]2H)(H)2	111.4810	0.000	1	111.4810	0.000	1	111.4810	0.000	1	111.2127	1.056	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:1:	4:4:4:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]O[5]H)(CC[5]HH)(CCCH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CH3)2(H)	C(C[5]C[5]O[5]H)(CC[5]HH)(CCCH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCCH)(H){1|Br<1>,1|O<1>}	C(CC[5]CH)(CH3)2(H)	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	113.8680	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCCH)(OH){2|C<3>}	C(CC[5]CH)(H)3	111.5995	0.299	2	111.5995	0.089	2	111.3053	0.689	4	111.3053	0.689	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]O)(CH3)2(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(OC)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]O)(CH3)2(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(OC){1|Zn<5>,1|C<3>}	C(CC[5]CH)(H)3	111.0110	1.277	2	111.0110	1.631	2	111.3053	0.689	4	111.3053	0.689	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCCH)(OH)	C(CC[5]CH)(CCCH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]H)(O[5]C[5,6])(CCCH)(OH){2|C<3>}	C(CC[5]CH)(CCCH)(H)2	109.9830	0.434	2	109.9830	0.188	2	109.9830	0.188	2	109.9830	0.188	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]CH)(H)3	108.7970	0.000	1	108.7970	0.000	1	108.7970	0.000	1	110.2285	2.819	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:N[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO)	C(CC[5]CH)(H)3	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO){2|C<3>}	C(CC[5]CH)(H)3	111.5810	1.062	2	111.5810	1.128	2	111.5810	1.128	2	110.2285	2.819	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:3:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO)	C(CC[5]2H)(H)3	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CC[5]CH)(CCO){2|C<4>,2|F<1>}	C(CC[5]2H)(H)3	108.9550	0.000	1	108.9550	0.000	1	108.9550	0.000	1	110.2285	2.819	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:3:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:C-4:Br-1:H-1:	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(CBrHH)(Br)(H)	C(C[5]C[5]O[5]C)(CBrCH)(CH3)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]CH)(CBrHH)(Br)(H)	118.3070	0.000	1	118.3070	0.000	1	118.3070	0.000	1	118.3070	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(CH3){1|C<3>,1|H<1>}	C(CC[5]CH)(H)3	112.5478	0.593	6	112.4075	0.259	10	112.4075	0.259	10	112.3023	0.998	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(CH3){1|Cu<5>,1|C<3>}	C(CC[5]CH)(H)3	112.3195	0.353	2	112.4075	0.259	10	112.4075	0.259	10	112.3023	0.998	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5])(CCCH)(CH3){1|H<1>,1|S<1>}	C(CC[5]CH)(H)3	112.0745	0.306	2	112.4075	0.259	10	112.4075	0.259	10	112.3023	0.998	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)2(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)2	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]C)(CH3)2(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)2{1|C<3>}	C(CC[5]CH)(H)3	111.9517	2.141	3	111.9517	4.584	3	111.9517	4.584	3	112.3023	0.998	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:2:4:4:	4:3:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(CH3)	C(CC[5]C[6]H)(CCO)(H)2	C(C[5]C[5]O[5]C)(C[6]C[6]2H)(CCHH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]CH)(CH3){1|Br<1>,1|O<1>}	C(CC[5]C[6]H)(CCO)(H)2	110.5240	0.000	1	110.5240	0.000	1	110.5240	0.000	1	110.5240	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(S[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[5a]N[5]S[5])(CH3)2(H)	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(S[5]C[5])(CCCH){1|O<1>,2|C<3>,2|C<4>}	C(CC[5]CH)(H)3	111.6390	0.687	2	111.6390	0.472	2	111.6390	0.472	2	111.6390	0.472	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCCH)	C(CC[5]CH)(F)3	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCCH){1|C<4>,3|H<1>,4|C<3>}	C(CC[5]CH)(F)3	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	114.5790	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:3:4:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCCH)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCCH){1|C<4>,3|H<1>,4|C<3>}	C(CC[5]CH)(COO)(H)2	112.4160	0.000	1	112.4160	0.000	1	112.4160	0.000	1	112.4160	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]N[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5a]N[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>}	C(CC[5]CH)(H)3	111.1055	2.350	2	111.1055	5.521	2	111.1497	2.637	4	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]N[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[6a]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5a]N[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]N[5a])(N[5]C[6a]C[5])(CCCH)(H){1|O<2>,2|H<1>,3|C<3>}	C(CC[5]CH)(H)3	111.1940	1.543	2	111.1940	2.381	2	111.1497	2.637	4	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCCH)(H){1|B<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(H)3	111.3385	0.585	4	111.3385	0.342	4	111.5870	0.379	6	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	C(CC[5]CH)(H)3	112.0840	0.356	2	112.0840	0.127	2	111.5870	0.379	6	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:N[5,5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5,5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]N[5,5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(CCCH)(H){1|N<3>,2|H<1>,3|C<3>}	C(CC[5]CH)(H)3	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:N[5,5a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(CCCH)(H){1|N<2>,2|H<1>,3|C<3>}	C(CC[5]CH)(H)3	111.3680	0.000	1	111.3680	0.000	1	111.3680	0.000	1	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]N[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]CH)(H)3	111.4380	0.960	2	111.4380	0.922	2	111.0525	0.740	4	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]N[5]H)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]S)(CCCH)(H){1|H<1>,2|C<3>}	C(CC[5]CH)(H)3	110.6670	0.839	2	110.6670	0.703	2	111.0525	0.740	4	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]N[5]H)(CF3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(F)3	C(C[5]C[5]N[5]H)(CF3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(F)3	113.7195	0.457	2	113.7195	0.209	2	113.7195	0.209	2	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]N)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]N)(N[5]C[5]H)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	111.5160	0.000	1	111.5160	0.000	1	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	109.7470	0.458	2	109.9087	0.183	3	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	110.2320	0.000	1	109.9087	0.183	3	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]O)(N[5]C[5]H)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	111.0690	0.000	1	111.0690	0.000	1	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|N<3>,1|O<1>}	C(CC[5]CH)(H)3	112.1985	2.312	2	112.1985	5.343	2	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5,5]O)(N[5]C[5,5]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]CH)(H)3	110.7755	1.415	2	110.7755	2.002	2	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|H<1>,2|C<4>}	C(CC[5]CH)(H)3	111.5058	1.439	4	111.5058	2.072	4	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|C<3>,1|H<1>,1|N<2>}	C(CC[5]CH)(H)3	111.4412	0.742	4	111.3911	0.656	10	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|C<4>,1|S<1>}	C(CC[5]CH)(H)3	111.2605	1.527	2	111.3911	0.656	10	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	111.2305	1.310	2	111.3911	0.656	10	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(H){1|H<1>,1|S<1>}	C(CC[5]CH)(H)3	111.5820	0.190	2	111.3911	0.656	10	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|C<4>}	C(CC[5]CH)(H)3	111.1743	1.913	4	111.3102	1.607	8	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CCCH)(H){2|H<1>}	C(CC[5]CH)(H)3	111.4462	0.200	4	111.3102	1.607	8	111.2476	1.311	31	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CCCH)(H){1|O<1>,3|C<3>}	C(CC[5]CH)(H)3	110.4255	0.194	2	110.4255	0.038	2	110.4255	0.038	2	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,6]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	111.0860	0.605	2	111.0860	0.366	2	111.5774	0.510	7	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,6]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]Si[5,6]C[6])(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]Si[5,6]C[6])(C[5]O[5]O)(CCCH)(H){1|C<3>,1|O<2>,3|C<4>}	C(CC[5]CH)(H)3	111.7740	0.710	5	111.7740	0.504	5	111.5774	0.510	7	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H){1|H<1>,1|N<3>,1|O<2>}	C(CC[5]CH)(H)3	111.3492	0.326	4	111.4529	1.981	8	111.4529	1.981	8	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CCCH)(H){1|N<3>,2|O<2>}	C(CC[5]CH)(H)3	111.5565	2.118	4	111.4529	1.981	8	111.4529	1.981	8	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:1:1:1:	C[5]-4:N-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5,6a]C[5]F)(NHHS)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(F)	C(CC[5]HN)(F)3	C(C[5]C[5,6a]C[5]F)(NHHS)(CF3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(F){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HN)(F)3	113.1135	0.299	2	113.1135	0.089	2	113.1135	0.089	2	111.4269	1.328	68	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]N)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]N)(N[5]C[5]H)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(CH3)(H)2	111.3640	0.000	1	111.3640	0.000	1	111.5374	0.100	5	111.4814	1.986	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(CH3)(H)2	111.5885	0.579	2	111.5437	0.174	3	111.5374	0.100	5	111.4814	1.986	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(CH3)(H)2	111.4540	0.000	1	111.5437	0.174	3	111.5374	0.100	5	111.4814	1.986	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]O)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]O)(N[5]C[5]H)(CCCH)(H){1|O<1>}	C(CC[5]CH)(CH3)(H)2	111.6920	0.000	1	111.6920	0.000	1	111.5374	0.100	5	111.4814	1.986	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:B[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]B[5]N[5]H)(CCHH)2(H)	C[5](N[5]C[6a]C[5])(B[5]O[5]C)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]B[5]N[5]H)(CCHH)2(H)	C[5](N[5]C[6a]C[5])(B[5]O[5]C)(CCCH)(H){1|O<1>,2|C<3>}	C(CC[5]CH)(CCHH)(H)2	111.3415	3.385	2	111.3415	11.458	2	111.3415	11.458	2	111.4814	1.986	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:N[5,5]-3:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C(C[5]C[5,6a]N[5,5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(CCCH)(H)	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	C(C[5]C[5,6a]N[5,5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(CCCH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	110.9350	0.000	1	110.9350	0.000	1	110.9350	0.000	1	111.0860	0.046	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:N[5,5a]-3:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(CCCH)(H)	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	C(C[5]C[5,6a]N[5,5a]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]C[5a])(CCCH)(H){1|N<2>,2|H<1>,3|C<3>}	C(C[6]C[6]2H)(CC[5]CH)(OH)(H)	111.2370	0.000	1	111.2370	0.000	1	111.2370	0.000	1	111.0860	0.046	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(H)3	110.2370	0.000	1	110.2370	0.000	1	110.2370	0.000	1	110.2370	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(C[5]C[5,6a]C[5]H)(CC[5]CH)(H)2	C(C[5]C[5,6a]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[5,6a]C[5]H)(CC[5]CH)(H)2	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	111.8820	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2C)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]2C)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(CCO){2|H<1>,4|C<3>}	C(CC[5]CH)(H)3	112.8185	0.483	2	112.8185	0.233	2	112.8185	0.233	2	112.8185	0.233	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3)	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3){3|C<3>}	C(CC[5]CH)(F)3	112.6405	1.377	2	112.6405	1.895	2	112.6018	0.439	9	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH)	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH){1|C<3>}	C(CC[5]CH)(F)3	112.5823	0.568	6	112.5823	0.322	6	112.6018	0.439	9	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]O)2(CCCH)(CCHH)	C(CC[5]CH)(F)3	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]O)2(CCCH)(CCHH){2|C<3>}	C(CC[5]CH)(F)3	112.6410	0.000	1	112.6410	0.000	1	112.6018	0.439	9	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3){1|C<3>,2|H<1>}	C(CC[5]CH)(H)3	112.8625	0.517	2	112.1516	3.630	10	112.0990	2.987	12	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3){1|Co<6>,1|C<3>}	C(CC[5]CH)(H)3	111.8012	3.120	4	112.1516	3.630	10	112.0990	2.987	12	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)(CH3){1|Mn<6>,1|C<3>}	C(CC[5]CH)(H)3	112.1465	0.751	4	112.1516	3.630	10	112.0990	2.987	12	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2{1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	111.8360	0.115	2	111.8360	0.013	2	112.0990	2.987	12	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CH)(H)3	112.2445	0.189	2	112.5326	0.264	8	112.5326	0.264	8	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	112.7300	0.776	2	112.5326	0.264	8	112.5326	0.264	8	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	112.9720	0.407	2	112.5326	0.264	8	112.5326	0.264	8	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:N[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]N[5]2C)(CH3)2(H)	C[5](N[5]C[5]C)(N[5]C[5]O)(CCCH)(CH3){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	112.1840	0.416	2	112.5326	0.264	8	112.5326	0.264	8	112.3747	1.421	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3){3|C<3>}	C(CC[5]CH)(CC[6a]O)(H)2	115.3890	0.049	2	115.3890	0.002	2	116.0193	2.023	9	116.0193	2.023	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH)	C(CC[5]CH)(CNO)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH){1|C<3>}	C(CC[5]CH)(CNO)(H)2	116.5250	1.463	6	116.5250	2.141	6	116.0193	2.023	9	116.0193	2.023	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:3:4:4:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]O)2(CCCH)(CCHH)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CF3)(H)	C[5](C[5]N[5]O)2(CCCH)(CCHH){2|C<3>}	C(CC[5]CH)(CC[5a]O)(H)2	114.2460	0.000	1	114.2460	0.000	1	116.0193	2.023	9	116.0193	2.023	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]O[5]O)(CC[6a]CH)(N[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]O[5]O)(CC[6a]CH)(N[5]C[5])(CCCH){1|C<3>}	C(CC[5]CH)(H)3	111.9250	0.344	2	111.9250	0.118	2	112.4898	1.973	20	112.4898	1.973	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CCCH){1|C<3>}	C(CC[5]CH)(H)3	112.6741	1.458	16	112.6741	2.127	16	112.4898	1.973	20	112.4898	1.973	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]S[5]O)(CC[6a]HN)(N[5]C[5])(CCCH)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]S[5]O)(CC[6a]HN)(N[5]C[5])(CCCH){1|S<2>}	C(CC[5]CH)(H)3	111.5795	1.620	2	111.5795	2.624	2	112.4898	1.973	20	112.4898	1.973	20	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CC)(CCCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(CC[5]CH)(H)3	111.5530	2.646	2	111.5530	7.001	2	111.3822	2.385	4	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5a]C[5]H)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(H){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	C(CC[5]CH)(H)3	111.2115	0.196	2	111.2115	0.038	2	111.3822	2.385	4	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){3|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.2840	2.048	2	111.2840	4.193	2	111.2840	4.193	2	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5,6]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5,6]C[5]H)(CH3)2(H)	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]S[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5,6]C[5]H)(CH3)2(H)	C[5](N[5,5,6]C[3x5,6]C[5,6])(C[5]S[5]HH)(CCCH)(H){1|O<1>,1|S<2>,2|C<4>}	C(CC[5]CH)(H)3	110.9668	1.296	6	110.9668	1.681	6	110.9668	1.681	6	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H){1|F<1>,1|N<2>,1|N<3>,2|H<1>}	C(CC[5]CH)(H)3	110.9432	2.850	4	111.0765	8.068	6	111.6037	4.065	30	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCCH)(H){1|N<2>,1|N<3>,3|H<1>}	C(CC[5]CH)(H)3	111.3430	3.970	2	111.0765	8.068	6	111.6037	4.065	30	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H){1|B<4>,1|C<3>,1|N<3>}	C(CC[5]CH)(H)3	111.6534	1.783	12	111.5580	3.329	20	111.6037	4.065	30	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|H<1>,1|N<3>}	C(CC[5]CH)(H)3	111.6382	1.174	4	111.5580	3.329	20	111.6037	4.065	30	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|N<3>,1|P<3>}	C(CC[5]CH)(H)3	111.1912	2.798	4	111.5580	3.329	20	111.6037	4.065	30	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	112.1840	1.601	2	112.1840	2.563	2	111.6037	4.065	30	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,5]C[5]H)(CH3)2(H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(CCCH)(H){1|H<1>,1|O<1>,3|C<3>}	C(CC[5]CH)(H)3	113.0630	2.258	2	113.0630	5.101	2	111.6037	4.065	30	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[5]CH)(H)3	111.8230	2.865	2	111.8230	8.209	2	111.9545	4.477	4	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]N[5,6]C[5]H)(CH3)2(H)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CH)(H)3	112.0860	2.270	2	112.0860	5.152	2	111.9545	4.477	4	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H){1|O<1>,2|C<3>}	C(CC[5]CH)(H)3	109.1900	0.000	1	109.1900	0.000	1	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[3]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[3]C[5])(C[5]O[5]HH)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	111.4900	1.329	2	111.4900	1.767	2	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[4]C[5])(C[5]N[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[4]C[5])(C[5]N[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|N<2>,1|O<1>}	C(CC[5]CH)(H)3	111.3360	1.910	4	111.3360	3.647	4	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[4]C[5])(C[5]S[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[4]C[5])(C[5]S[5]HH)(CCCH)(H){1|C<4>,1|N<2>,1|S<1>}	C(CC[5]CH)(H)3	112.8520	1.964	2	112.8520	3.859	2	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5,5]H)(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5,5]H)(C[5]O[5]HH)(CCCH)(H){1|C<4>,1|O<2>}	C(CC[5]CH)(H)3	111.0410	1.191	2	111.0410	1.418	2	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	111.6405	1.780	4	111.6405	3.167	4	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CH)(H)3	110.9053	2.233	6	110.9053	4.986	6	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H){1|C<4>,3|C<3>}	C(CC[5]CH)(H)3	112.0353	2.668	4	112.0353	7.119	4	111.4174	3.603	25	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:1:1:1:	C[5]-4:N-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(NC[6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5,6a]C[5]H)(NC[6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHN)(H){2|C<3>,3|H<1>}	C(CC[5]HN)(H)3	111.9970	0.000	1	111.9970	0.000	1	111.9970	0.000	1	111.4897	3.394	72	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CCCH)(H){1|O<1>,2|C<3>}	C(CC[5]CH)(CCHH)(H)2	112.0010	0.000	1	112.0010	0.000	1	112.0010	0.000	1	112.0010	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5a]-3:C[5]-4:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]C[5]C)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN)	C(CC[5]CH)(H)3	C(C[5]C[5,5a]C[5]C)(CH3)2(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]CH)(CCCH)(CN){1|C<3>,1|S<2>,3|H<1>}	C(CC[5]CH)(H)3	112.2330	0.413	2	112.2330	0.171	2	112.2330	0.171	2	112.2330	0.171	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]C)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3){2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	112.2255	0.914	2	112.2255	0.836	2	112.2255	0.836	2	112.8840	0.929	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN)	C(CC[5]CH)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCCH)(CHHN){2|C<3>,3|H<1>}	C(CC[5]CH)(H)3	113.5425	0.466	2	113.5425	0.217	2	113.5425	0.217	2	112.8840	0.929	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	3:4:4:4:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-3:C[5]-4:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]C)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(CH3){2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	114.0130	1.298	2	114.0130	1.685	2	114.0130	1.685	2	114.0130	1.685	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5a]-3:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H)	C(C[5a]C[5a]N[5a])(CC[5]CH)(H)2	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H){1|C<3>,1|H<1>,1|O<1>}	C(C[5a]C[5a]N[5a])(CC[5]CH)(H)2	115.2680	0.000	1	115.2680	0.000	1	115.2680	0.000	1	115.2680	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:Cl-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(Cl)	C[5](C[5]C[5]HH)(O[5]C[5])(CClCC)(H)	C(CC[5]ClC)(H)3	C(C[5]C[5]O[5]H)(CH3)2(Cl)	C[5](C[5]C[5]HH)(O[5]C[5])(CClCC)(H){2|C<4>,2|H<1>}	C(CC[5]ClC)(H)3	111.8200	1.533	2	111.8200	2.350	2	111.8200	2.350	2	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(CC[5]CH)(H)3	109.6250	0.000	1	109.6250	0.000	1	109.6250	0.000	1	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5])(CCCH)(H){2|C<3>}	C(CC[5]CH)(H)3	111.3537	0.683	4	111.3537	0.467	4	111.0030	1.636	117	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|B<4>}	C(CC[5]CH)(H)3	111.2588	1.166	6	110.9429	1.595	24	111.0030	1.636	117	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	110.9373	1.268	12	110.9429	1.595	24	111.0030	1.636	117	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5])(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	110.6380	1.487	6	110.9429	1.595	24	111.0030	1.636	117	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	110.8165	1.346	45	111.0034	1.717	89	111.0030	1.636	117	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.1945	1.259	44	111.0034	1.717	89	111.0030	1.636	117	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	110.1650	0.839	2	110.1650	0.703	2	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	109.1920	0.000	1	109.1920	0.000	1	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|C<3>,2|C<4>}	C(CC[5]CH)(H)3	108.7140	1.301	2	108.7140	1.693	2	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	112.6430	0.000	1	112.6430	0.000	1	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CC[5a]HH)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	109.5740	0.000	1	109.5740	0.000	1	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>,1|S<2>}	C(CC[5]CH)(H)3	110.3085	1.141	4	110.3085	1.302	4	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]N[5]CC)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]N[5]CC)(O[5]C[5])(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	110.1650	0.041	2	110.1650	0.002	2	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CH3)2(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	109.9595	1.271	2	109.9595	1.615	2	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]H)(CHHO)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(H)3	113.4680	0.000	1	113.4680	0.000	1	110.2574	2.034	16	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:I-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(I)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCCI)(H)	C(CC[5]CI)(H)3	C(C[5]C[5]O[5]H)(CH3)2(I)	C[5](C[5]C[5,6]HH)(O[5]C[5])(CCCI)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CI)(H)3	111.3743	1.960	6	111.3743	3.842	6	111.3743	3.842	6	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(O)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(O)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CO)(H)3	111.7610	1.681	2	111.7610	2.827	2	111.7610	2.827	2	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H)	C(CC[5]2H)(H)3	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H){1|C<4>,3|H<1>}	C(CC[5]2H)(H)3	111.3580	0.000	1	111.4050	0.004	2	110.7920	1.130	3	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H)	C(CC[5]2H)(H)3	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CC[5]CH)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]2H)(H)3	111.4520	0.000	1	111.4050	0.004	2	110.7920	1.130	3	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]CH)(H)	C(CC[5]2H)(H)3	C(C[5]C[5]O[5]C)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5]C[5]HH)(O[5]N[5])(CC[5]CH)(H){1|C<3>}	C(CC[5]2H)(H)3	109.5660	0.000	1	109.5660	0.000	1	110.7920	1.130	3	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:1:1:1:	C[5]-4:N-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(NRuHH)(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(H)3	C(C[5]C[5]O[5]H)(NRuHH)(CH3)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(H)3	112.1465	1.832	2	112.1465	3.357	2	112.1465	3.357	2	110.9608	1.803	149	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(OC)(H)2	108.5705	1.001	2	108.5705	1.001	2	109.8528	1.763	9	109.8528	1.763	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(OH)(H)2	108.9710	0.157	2	108.9710	0.025	2	109.8528	1.763	9	109.8528	1.763	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(OC)(H)2	110.9010	0.000	1	110.9010	0.000	1	109.8528	1.763	9	109.8528	1.763	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)2(H)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)2(H)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>,3|C<4>}	C(CC[5]CH)(OC)(H)2	111.5280	0.673	2	111.5280	0.453	2	109.8528	1.763	9	109.8528	1.763	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)2(H)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)2(H)	C[5](C[5]C[4]N[5]C)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>,3|C<4>}	C(CC[5]CH)(OH)(H)2	109.8175	1.032	2	109.8175	1.064	2	109.8528	1.763	9	109.8528	1.763	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H){2|H<1>,2|O<2>}	C(CC[5]CH)(COO)(H)2	111.2160	0.000	1	111.2160	0.000	1	111.2160	0.000	1	112.1370	2.616	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C(CC[5]HN)(CNO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C(CC[5]HN)(CNO)(H)2	114.5420	0.000	1	114.5420	0.000	1	112.4440	3.359	3	112.1370	2.616	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:N-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	C(CC[5]HN)(COO)(H)2	C(C[5]C[5]O[5]H)(CCHH)(NCHH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	C(CC[5]HN)(COO)(H)2	111.3950	0.339	2	111.3950	0.115	2	112.4440	3.359	3	112.1370	2.616	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:3:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(COO)2(H)	111.6200	0.000	1	111.6200	0.000	1	112.0897	8.251	3	112.0897	8.251	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:3:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(COO)2(H)	109.4810	0.000	1	109.4810	0.000	1	112.0897	8.251	3	112.0897	8.251	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:3:3:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H)	C(CC[5]CH)(COO)2(H)	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H){2|H<1>,2|O<2>}	C(CC[5]CH)(COO)2(H)	115.1680	0.000	1	115.1680	0.000	1	112.0897	8.251	3	112.0897	8.251	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]O[5]HH)(N[5]C[5])(CCCH)(H){1|C<3>}	C(CC[5]CH)(CCHH)(H)2	110.5629	0.831	12	110.5629	0.691	12	110.5629	0.691	12	111.9144	9.009	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(CCHH)(H)2	117.0140	0.424	4	117.0140	0.180	4	117.0140	0.180	4	111.9144	9.009	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	S-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H)	C(SC[6a]OO)(CC[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCCH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H){2|H<1>,2|O<2>}	C(SC[6a]OO)(CC[5]CH)(H)2	112.7570	0.000	1	112.7570	0.000	1	111.1800	4.974	2	111.9144	9.009	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	S-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H)	C(SC[6a]OO)(CC[5]CH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CHHS)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCH)(H){2|H<1>,2|O<2>}	C(SC[6a]OO)(CC[5]CH)(H)2	109.6030	0.000	1	109.6030	0.000	1	111.1800	4.974	2	111.9144	9.009	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:F-1:F-1:	C(C[5]C[5]O[5]H)(CCFF)2(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CF3)(F)2	C(C[5]C[5]O[5]H)(CCFF)2(O)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(CC[5]CO)(CF3)(F)2	109.2790	4.429	2	109.2790	19.619	2	109.2790	19.619	2	111.9144	9.009	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:1:1:	C[5]-4:S-4:C-4:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	C[5](C[5,5]C[5]O[5]2)(O[5]C[5,5])(CCHS)(H)	C(CC[5]HH)(CC[5]HS)(H)2	C(C[5]C[5,5]O[5]H)(SC[6a]OO)(CCHH)(H)	C[5](C[5,5]C[5]O[5]2)(O[5]C[5,5])(CCHS)(H){2|H<1>,4|C<4>}	C(CC[5]HH)(CC[5]HS)(H)2	114.4730	0.000	1	114.4730	0.000	1	114.4730	0.000	1	111.9144	9.009	21	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCCH)(H)	C(CC[3]CH)(CC[5]CH)(OC)(H)	C(C[5]C[5,5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(O[5]C[5])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C(CC[3]CH)(CC[5]CH)(OC)(H)	114.2140	0.000	1	114.2140	0.000	1	114.2140	0.000	1	111.3222	4.104	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[6a]CH)(CC[5]CH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C(CC[6a]CH)(CC[5]CH)(OH)(H)	111.1130	0.000	1	111.1130	0.000	1	110.5992	1.988	4	111.3222	4.104	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCCH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|C<3>,2|C<4>}	C(CC[5]CH)(CCCH)(OC)(H)	112.2960	0.000	1	112.2960	0.000	1	110.5992	1.988	4	111.3222	4.104	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|C<3>,2|C<4>}	C(CC[5]CH)(CCCH)(OH)(H)	109.9280	0.000	1	109.9280	0.000	1	110.5992	1.988	4	111.3222	4.104	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCCH)(OH)(H)	C(C[5]C[5]O[5]H)(CCHO)(CH3)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){1|O<1>}	C(CC[5]CH)(CCCH)(OH)(H)	109.0600	0.000	1	109.0600	0.000	1	110.5992	1.988	4	111.3222	4.104	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:3:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CH3)(CCH)(H)	C(C[5]C[5]O[5]H)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CH)(CH3)(CCH)(H)	111.9355	1.129	2	111.9355	1.275	2	111.9355	1.275	2	111.9355	1.275	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:4:3:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-4:N-3:	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CH3)2(NOO)	C(C[5]C[5]O[5]H)(CCCH)(CCCN)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(CH3)2(NOO)	113.7350	0.000	1	113.7350	0.000	1	113.7350	0.000	1	113.7350	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:1:	4:4:4:4:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	S-4:C-4:C-4:C-4:	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C(SC[6a]OO)(CC[5]CH)(CH3)2	C(C[5]C[5]O[5]H)(CCCH)(CCCS)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(SC[6a]OO)(CC[5]CH)(CH3)2	114.2080	0.000	1	114.2080	0.000	1	114.2080	0.000	1	114.2080	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]O[5]O)(CH3)2(H)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(CCCH)(OO)	C(CC[5]CH)(H)3	C(C[5]C[3,5]O[5]O)(CH3)2(H)	C[5](C[3,5]C[3,5]O[3]C)(O[5]C[5])(CCCH)(OO){1|O<2>,2|C<3>}	C(CC[5]CH)(H)3	112.7045	0.582	2	112.7045	0.339	2	112.7045	0.339	2	111.8847	1.021	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCCH)(OH){1|H<1>,1|O<1>,4|C<4>}	C(CC[5]CH)(H)3	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	111.8847	1.021	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CH)(H)3	110.9290	0.000	1	110.9290	0.000	1	110.9290	0.000	1	111.8847	1.021	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCCH)(OH)	C(CC[5]CH)(CCCH)(H)2	C(C[5]C[5,5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCCH)(OH){1|H<1>,1|O<1>,4|C<4>}	C(CC[5]CH)(CCCH)(H)2	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	114.2600	2.645	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH)	C(CC[5]CH)(CC[6]HH)(H)2	C(C[5]C[5]O[5]O)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(OH){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CH)(CC[6]HH)(H)2	115.4100	0.000	1	115.4100	0.000	1	115.4100	0.000	1	114.2600	2.645	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C(CC[5]2H)(CCO)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CCHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	C(CC[5]2H)(CCO)(H)2	111.6950	0.000	1	111.6950	0.000	1	111.6950	0.000	1	112.6062	2.281	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C(CC[5]2H)(NOO)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C[5](C[5]C[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>,2|H<1>}	C(CC[5]2H)(NOO)(H)2	112.9675	1.503	2	112.9675	2.258	2	112.8340	2.695	4	112.6062	2.281	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N[5]-2:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO)	C(CC[5]2H)(NOO)(H)2	C(C[5]C[5]N[5]C)(C[5]C[5]2Fe)(CHHN)(H)	C[5](C[5]S[5]HH)(N[5]C[5])(CC[5]CH)(COO){1|C<3>}	C(CC[5]2H)(NOO)(H)2	112.7005	2.399	2	112.7005	5.756	2	112.8340	2.695	4	112.6062	2.281	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]C)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCCH)2	C(CC[5]CH)(H)3	C(C[5]C[5,5]O[5]C)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CCCH)2{2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	112.4910	1.021	4	112.4910	1.042	4	112.4910	1.042	4	113.8614	3.170	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]C)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCCH)2	C(CC[5]CH)(H)3	C(C[5]C[5,6]O[5]C)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(O[5]C[5,6])(CCCH)2{3|C<4>,4|H<1>}	C(CC[5]CH)(H)3	114.7951	1.757	8	114.7951	3.086	8	114.7951	3.086	8	113.8614	3.170	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)2(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH)	C(CC[5]CH)(H)3	C(C[5]C[5]O[5]C)(CH3)2(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH){2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	112.8675	0.151	2	112.8675	0.023	2	112.8675	0.023	2	113.8614	3.170	14	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:4:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)2(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]O[5]C)(CCHH)2(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI){1|O<1>,2|H<1>}	C(CC[5]CH)(CCH)(H)2	111.4420	0.000	1	111.4420	0.000	1	111.4420	0.000	1	111.4420	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:2:4:4:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]C)(CCHH)2(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]O[5]C)(CCHH)2(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCH)(CHHI){1|O<1>,2|H<1>}	C(CC[5]CH)(CCHH)(H)2	114.6160	0.000	1	114.6160	0.000	1	114.6160	0.000	1	114.6160	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:S-4:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CCHS)(H)	C(C[6a]C[6a]2)(CC[5]HS)(H)2	C(C[5]C[5,5]N[5]H)(CC[6a]HH)(SC[6a]OO)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]O)(CCHS)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HS)(H)2	114.5000	0.000	1	114.5000	0.000	1	114.5000	0.000	1	114.5000	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]CH)(H)3	110.6120	1.246	3	110.6120	1.554	3	111.1040	2.004	4	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]H)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C(CC[5]CH)(H)3	112.5800	0.000	1	112.5800	0.000	1	111.1040	2.004	4	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]CH)(H)3	111.4165	2.360	2	111.4165	5.568	2	111.4165	5.568	2	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[3x5]O[5]O)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	113.2145	0.776	2	113.2145	0.602	2	112.4855	6.185	8	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.5120	4.694	2	113.5120	22.032	2	112.4855	6.185	8	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CCCH)(H){2|C<3>,2|H<1>}	C(CC[5]CH)(H)3	110.8230	3.210	2	110.8230	10.306	2	112.4855	6.185	8	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]N[5]O[5]2)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]N[5]H)(CH3)2(H)	C[5](C[5,5]N[5]O[5]2)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	112.3925	1.281	2	112.3925	1.640	2	112.4855	6.185	8	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	110.8310	0.000	1	111.3935	0.633	2	111.9174	6.270	9	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	111.9560	0.000	1	111.3935	0.633	2	111.9174	6.270	9	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	114.5470	0.000	1	114.5470	0.000	1	111.9174	6.270	9	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(H)3	111.6538	2.886	6	111.6538	8.329	6	111.9174	6.270	9	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CH3)2(H)	C[5](C[5,6]C[5,5,6]O[6]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]N[5]H)(CH3)2(H)	C[5](C[5,6]C[5,5,6]O[6]O)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	C(CC[5]CH)(H)3	111.4530	3.166	2	111.4530	10.026	2	111.8925	3.969	4	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]N[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(H)3	112.3320	1.052	2	112.3320	1.107	2	111.8925	3.969	4	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H){1|O<1>,1|O<2>}	C(CC[5]CH)(H)3	112.4810	0.000	1	112.4810	0.000	1	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[5]CH)(H)3	112.7477	0.687	3	112.1705	1.647	4	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	110.4390	0.000	1	112.1705	1.647	4	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CH)(H)3	115.3671	0.455	7	115.3671	0.207	7	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[5]CH)(H)3	112.2560	1.117	2	112.2560	1.248	2	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	112.1764	0.688	5	112.1764	0.473	5	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5a]HH)(C[5]C[5,5a]O)(CCCH)(H){1|C<3>,1|N<3>}	C(CC[5]CH)(H)3	111.4688	0.754	4	111.4688	0.568	4	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.8665	1.156	4	111.8665	1.335	4	112.8692	2.917	27	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.4930	0.000	1	111.4930	0.000	1	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5,6]HH)(N[5]C[5]S)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.0240	3.444	2	111.0240	11.858	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	111.9040	2.831	2	111.9040	8.016	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){4|H<1>}	C(CC[5]CH)(H)3	111.7040	2.790	4	111.7040	7.784	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.8440	2.732	4	111.8440	7.462	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.4565	2.419	8	111.5483	4.386	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){4|H<1>}	C(CC[5]CH)(H)3	111.7320	1.537	4	111.5483	4.386	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	111.3665	2.254	4	111.3665	5.080	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2N[5])(N[5]P[5,5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2N[5])(N[5]P[5,5]C)(CCCH)(H){1|H<1>,2|N<3>,4|C<3>}	C(CC[5]CH)(H)3	111.4325	2.246	4	111.4325	5.044	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]B[5]C[6])(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]B[5]C[6])(CCCH)(H){1|Ir<8>,1|N<3>,5|C<3>}	C(CC[5]CH)(H)3	112.1315	2.269	2	112.1315	5.149	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCCH)(H){1|O<1>,4|C<3>}	C(CC[5]CH)(H)3	112.4368	1.811	12	112.4368	3.281	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]S)(CCCH)(H){1|O<1>,4|C<3>}	C(CC[5]CH)(H)3	112.8500	1.780	2	112.8500	3.170	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(CCCH)(H){1|H<1>,2|C<3>}	C(CC[5]CH)(H)3	112.3230	2.584	2	112.3230	6.676	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]N[5]H)(N[5]S[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]C[6a]N[5]H)(N[5]S[5]H)(CCCH)(H){1|H<1>,2|C<3>,2|O<1>}	C(CC[5]CH)(H)3	110.7715	0.462	2	110.7715	0.213	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	110.5220	0.966	2	110.5220	0.933	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(H)3	111.4873	1.738	4	111.3793	2.777	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[5]CH)(H)3	111.1635	2.163	2	111.3793	2.777	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Co)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Co)(CCCH)(H){2|C<3>}	C(CC[5]CH)(H)3	111.6105	1.546	6	111.6105	2.389	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>,1|C<4>}	C(CC[5]CH)(H)3	111.5863	1.214	4	111.8208	1.560	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CCCH)(H){2|C<3>}	C(CC[5]CH)(H)3	111.9381	1.331	8	111.8208	1.560	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<3>,1|C<4>}	C(CC[5]CH)(H)3	111.3460	2.268	2	111.4556	4.058	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CCCH)(H){2|C<3>}	C(CC[5]CH)(H)3	111.4775	2.094	10	111.4556	4.058	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	112.7147	1.488	20	112.7147	2.215	20	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Fe)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Fe)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	113.0480	1.953	2	113.0480	3.814	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Li)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Li)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	110.3535	0.413	4	110.3535	0.171	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Mn)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Mn)(CCCH)(H){1|B<4>}	C(CC[5]CH)(H)3	113.9795	1.824	6	113.9795	3.328	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]P)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]P)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	113.0075	2.191	4	113.0075	4.801	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	112.7505	2.290	4	112.2160	5.971	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Pd)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.1470	3.271	2	112.2160	5.971	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Re)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Re)(CCCH)(H){1|B<4>}	C(CC[5]CH)(H)3	114.2507	2.797	6	114.2507	7.825	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H){1|B<4>}	C(CC[5]CH)(H)3	111.8368	1.565	12	111.9101	2.273	14	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CC)(N[5]C[5]Zn)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	112.3495	1.474	2	111.9101	2.273	14	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	111.7460	2.115	4	111.7460	4.472	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]2)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]2)(CCCH)(H){1|O<1>,2|C<3>}	C(CC[5]CH)(H)3	111.6325	2.821	2	111.6325	7.956	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ag)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ag)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	110.9745	2.616	8	110.9745	6.845	8	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Al)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Al)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.5443	1.449	12	111.5443	2.099	12	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	111.4685	1.982	38	111.4685	3.927	38	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.1612	1.574	43	111.1612	2.477	43	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	110.9044	1.425	8	111.3158	2.964	16	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cr)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.7272	1.984	8	111.3158	2.964	16	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.2022	1.864	33	111.2459	3.345	45	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.0270	1.992	8	111.2459	3.345	45	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CCCH)(H){1|N<3>}	C(CC[5]CH)(H)3	112.0443	1.328	4	111.2459	3.345	45	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Dy)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Dy)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	110.4865	0.749	2	110.4865	0.561	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.0335	2.191	38	111.0335	4.802	38	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.5738	1.916	20	111.5012	3.916	22	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	110.7750	3.364	2	111.5012	3.916	22	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Mn)(CCCH)(H){1|B<4>}	C(CC[5]CH)(H)3	111.6083	1.427	6	111.6083	2.036	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Mo)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Mo)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.1000	3.280	2	111.1000	10.756	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]N)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]N)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	111.4470	2.679	2	111.4470	7.174	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.4621	1.614	58	111.5111	2.260	102	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.5757	1.360	44	111.5111	2.260	102	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.8352	1.673	26	111.7492	3.295	66	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.6966	1.590	36	111.7492	3.295	66	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCH)(H){1|N<3>}	C(CC[5]CH)(H)3	111.6642	4.300	4	111.7492	3.295	66	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pt)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Pt)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.6915	1.633	2	111.6915	2.666	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Re)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Re)(CCCH)(H){1|B<4>}	C(CC[5]CH)(H)3	111.2473	0.826	6	111.2473	0.682	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.7396	1.709	12	111.6191	3.307	18	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.3780	2.170	6	111.6191	3.307	18	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.7260	1.891	10	111.6072	3.600	16	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CCCH)(H){1|C<4>}	C(CC[5]CH)(H)3	111.4093	2.071	6	111.6072	3.600	16	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCCH)(H){1|C<4>,1|H<1>}	C(CC[5]CH)(H)3	110.7670	2.829	4	110.7670	8.003	4	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Sn)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Sn)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	110.8240	1.383	2	110.8240	1.913	2	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.4911	1.550	14	111.4411	2.807	18	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CCCH)(H){1|N<2>}	C(CC[5]CH)(H)3	111.2660	2.334	4	111.4411	2.807	18	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	111.7845	3.607	2	111.6093	4.696	14	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCCH)(H){1|S<1>}	C(CC[5]CH)(H)3	111.5801	2.088	12	111.6093	4.696	14	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]Co)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](C[5]S[5]HH)(N[5]C[5]Co)(CCCH)(H){1|C<3>}	C(CC[5]CH)(H)3	111.8523	2.164	6	111.8523	4.682	6	111.5847	3.380	647	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)2(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H)	C(CC[5]2H)(H)3	C(C[5]C[5]2H)2(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]CH)(H){2|C<3>}	C(CC[5]2H)(H)3	110.2545	0.821	2	110.2545	0.674	2	110.2545	0.674	2	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:1:1:1:	C[5]-4:S-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H)	C(CC[5]HS)(H)3	C(C[5]C[5]N[5]H)(SC[6a]NO)(CH3)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCHS)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[5]HS)(H)3	112.2560	0.000	1	112.2560	0.000	1	112.2560	0.000	1	111.6442	3.459	704	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H){1|S<4>,2|H<1>}	C(CC[5]CH)(OC)(H)2	111.4725	2.169	2	111.4725	4.703	2	111.4725	4.703	2	111.4487	2.353	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCH)(H){1|O<1>}	C(CC[5]CH)(OH)(H)2	111.4010	0.000	1	111.4010	0.000	1	111.4010	0.000	1	111.4487	2.353	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]C)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]CH)(CCO)(H)2	112.3353	0.419	3	112.3353	0.175	3	112.3353	0.175	3	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[5]CH)(CCO)(H)2	111.1840	0.000	1	110.8065	0.285	2	110.8065	0.285	2	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCO)(H)2	110.4290	0.000	1	110.8065	0.285	2	110.8065	0.285	2	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCCH)(H){1|O<1>,1|O<2>}	C(CC[5]CH)(CCH)(H)2	114.1050	0.000	1	114.1050	0.000	1	113.7386	3.465	5	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CC[5]O)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(CC[5]O)(H)2	113.8470	0.000	1	113.8470	0.000	1	113.7386	3.465	5	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]N[5]CH)(C[5]C[5]C)(CCCH)(H){1|S<4>,2|H<1>}	C(CC[5]CH)(CCH)(H)2	112.7390	3.065	2	112.7390	9.392	2	113.7386	3.465	5	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<3>,1|H<1>}	C(CC[5]CH)(CCH)(H)2	115.2630	0.000	1	115.2630	0.000	1	113.7386	3.465	5	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CHHO)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCH)(H){1|O<1>}	C(CC[5]CH)(CCH)(H)2	113.4710	0.000	1	113.4710	0.000	1	110.7960	5.421	3	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(CCH)(H)2	109.2260	0.000	1	109.4585	0.108	2	110.7960	5.421	3	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){4|H<1>}	C(CC[5]CH)(CCH)(H)2	109.6910	0.000	1	109.4585	0.108	2	110.7960	5.421	3	112.2846	3.911	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]H)(CCCH)(H)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C(C[5]C[5,5,6]C[5]H)(CC[3]HH)(CH3)(H)	C[5](C[5,5,6]C[5,5,6]C[6]O[5])(C[5]C[5]H)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C(C[3]C[3]2H)(CC[5]CH)(H)2	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[3]HH)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[3]HH)(CC[5]CH)(H)2	112.2640	0.000	1	112.2640	0.000	1	113.5803	1.709	6	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[5]CH)(CCHH)(H)2	113.1785	0.071	2	113.1785	0.005	2	113.5803	1.709	6	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CRuCH)(CCHH)(H)	C[5](C[5]C[5]RuH)(C[5]N[5]O)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2H)(CRuCH)(CCHH)(H)	C[5](C[5]C[5]RuH)(C[5]N[5]O)(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(CCHH)(H)2	114.2870	1.579	3	114.2870	2.493	3	113.5803	1.709	6	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5,5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(C[5]C[5,5]O[5]H)(CC[5]CH)(H)2	111.5035	0.689	2	111.5035	0.475	2	110.8870	2.181	7	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|H<1>,1|O<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	110.6404	1.699	5	110.6404	2.887	5	110.8870	2.181	7	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	S-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	C(SC[6a]OO)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<3>,1|H<1>}	C(SC[6a]OO)(CC[5]CH)(H)2	111.4460	0.000	1	111.4460	0.000	1	111.4460	0.000	1	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(H)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCH)(H){1|C<3>}	C(CC[5]CH)(CH3)(H)2	110.2190	0.000	1	110.2190	0.000	1	112.4220	3.745	3	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(CCHH)(H)2	113.2000	0.000	1	113.5235	0.209	2	112.4220	3.745	3	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCCH)(H){4|H<1>}	C(CC[5]CH)(CCHH)(H)2	113.8470	0.000	1	113.5235	0.209	2	112.4220	3.745	3	112.1199	3.142	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CC[5]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(OH)(H)	110.8430	0.000	1	110.8430	0.000	1	110.8430	0.000	1	111.6397	0.509	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CH)(CC[5]HH)(OH)(H)	111.7725	0.680	6	111.7725	0.462	6	111.7725	0.462	6	111.6397	0.509	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)2(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN)	C(CC[5]CH)(H)3	C(C[5]C[5]2C)(CH3)2(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N)(CCCH)(CN){3|C<3>}	C(CC[5]CH)(H)3	112.0425	2.164	2	112.0425	4.685	2	112.0425	4.685	2	112.3918	5.494	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]CH)(H)3	115.1190	0.000	1	115.1190	0.000	1	112.7410	11.310	2	112.3918	5.494	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH){3|H<1>}	C(CC[5]CH)(H)3	110.3630	0.000	1	110.3630	0.000	1	112.7410	11.310	2	112.3918	5.494	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH)	C(CC[5]CH)(CC[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]2C)(C[5]C[5]H)(CCCH)(OH){1|Br<1>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]CH)(CC[5]HH)(H)2	111.6650	0.000	1	111.6650	0.000	1	113.0650	3.920	2	113.0650	3.920	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(OH){3|H<1>}	C(CC[5]CH)(CCHH)(H)2	114.4650	0.000	1	114.4650	0.000	1	113.0650	3.920	2	113.0650	3.920	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]CH)(H)3	109.2030	0.000	1	109.2030	0.000	1	109.4585	0.131	2	110.9564	1.824	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(CC[5]CH)(H)3	109.7140	0.000	1	109.7140	0.000	1	109.4585	0.131	2	110.9564	1.824	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO)	C(CC[5]CH)(H)3	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO){2|C<3>}	C(CC[5]CH)(H)3	112.5340	0.000	1	112.5340	0.000	1	110.9473	1.907	3	110.9564	1.824	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO)	C(CC[5]CH)(H)3	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO){1|C<4>,1|H<1>,1|O<2>}	C(CC[5]CH)(H)3	110.1540	0.192	2	110.1540	0.037	2	110.9473	1.907	3	110.9564	1.824	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]C)(CH3)2(H)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO){1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	111.5100	0.233	2	111.5100	0.054	2	111.5100	0.054	2	110.9564	1.824	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]N)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]N)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	112.8720	0.000	1	112.8720	0.000	1	112.8720	0.000	1	110.9564	1.824	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO)	C(CC[5]CH)(CC[5a]O)(H)2	C(C[5]C[5]2C)(CCHH)(CH3)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(COO){2|C<3>}	C(CC[5]CH)(CC[5a]O)(H)2	110.8030	0.000	1	110.8030	0.000	1	110.8030	0.000	1	111.2985	0.491	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:3:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO)	C(CC[5]2H)(NOO)(H)2	C(C[5]C[5]2C)(C[5]O[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5]CH)(COO){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]2H)(NOO)(H)2	111.7940	0.000	1	111.7940	0.000	1	111.7940	0.000	1	111.2985	0.491	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]H)(CCCH)(CCO){1|H<1>,1|O<2>,2|C<4>}	C(C[3]C[3]2H)(CC[5]CH)(H)2	120.5380	0.000	1	120.5380	0.000	1	119.2410	3.364	2	117.4194	17.496	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-3:C-4:C-3:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C(C[5]C[5,5]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,5]C[5]2O[5])(C[5]C[5]H)(CCCH)(CCO){1|C<3>,2|C<4>,2|H<1>,2|O<2>}	C(C[3]C[3]2H)(CC[5]CH)(H)2	117.9440	0.000	1	117.9440	0.000	1	119.2410	3.364	2	117.4194	17.496	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C(C[5]C[5]2C)(CC[3]HH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]H)(CCCH)(CCO){1|C<4>,1|H<1>,1|O<2>}	C(C[3]C[3]2H)(CC[5]CH)(H)2	119.2435	0.405	2	119.2435	0.164	2	119.2435	0.164	2	117.4194	17.496	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:3:4:3:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:N[5]-3:C-4:N-3:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]N)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH)	C(CC[5]CH)(CH3)(H)2	C(C[5]C[5]N[5]N)(CCHH)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH){1|O<1>,2|H<1>}	C(CC[5]CH)(CH3)(H)2	110.1280	0.000	1	110.1280	0.000	1	110.1280	0.000	1	117.4194	17.496	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CN[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)2(CCCH)(H)	C(N[5]C[5]N[5])(CC[5]CH)(H)2	C(C[5]C[5]2H)(CN[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)2(CCCH)(H){4|H<1>}	C(N[5]C[5]N[5])(CC[5]CH)(H)2	106.6830	0.106	2	106.6830	0.011	2	106.6830	0.011	2	106.6830	0.011	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[3]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H)	C(CC[3]C[5]H)(H)3	C(C[3]C[3]O[3]H)(C[5]C[5]2H)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[3]CH)(H){2|H<1>}	C(CC[3]C[5]H)(H)3	109.8015	0.928	2	109.8015	0.862	2	109.8015	0.862	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:F-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(F)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CCCF)(H)	C(CC[5]CF)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(F)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HH)(CCCF)(H){1|C<3>,1|N<2>,3|H<1>}	C(CC[5]CF)(H)3	113.0187	1.220	4	113.0187	1.489	4	113.0187	1.489	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5,5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	C[5](C[3,5]C[3,5,5]C[3,5]H)(C[5,5]C[3x5]C[5]H)(CCCH)(H){1|C<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.9960	1.223	2	111.9960	1.496	2	111.3865	1.272	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5,5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5,5]C[5,5]C[5]H)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[3,5]C[5,5]H)(CH3)2(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5,5]C[5,5]C[5]H)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>}	C(CC[5]CH)(H)3	110.7770	0.914	2	110.7770	0.835	2	111.3865	1.272	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	113.8330	0.000	1	113.8330	0.000	1	112.4742	2.028	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	112.0213	1.346	3	112.0213	1.812	3	112.4742	2.028	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[3x5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3x5]C[5]H)(CH3)2(H)	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]CC)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[3x5]C[5]H)(CH3)2(H)	C[5](C[3x5]C[5,5]N[5,5]C[5])(C[5]C[5]CC)(CCCH)(H){2|C<4>,2|O<2>,5|H<1>}	C(CC[5]CH)(H)3	111.3730	1.890	4	111.3730	3.571	4	111.3730	3.571	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6,6]C[3x5,6,6]C[5,5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6,6]C[3x5,6,6]C[5,5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|H<1>,1|N<3>,1|O<2>,2|O<1>,3|C<4>}	C(CC[5]CH)(H)3	112.0280	0.474	2	112.0280	0.224	2	112.0280	0.224	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5,6]C[5]H)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(H){3|C<4>,4|O<2>}	C(CC[5]CH)(H)3	113.0240	2.961	2	113.0240	8.770	2	113.0240	8.770	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H){1|C<4>,1|O<2>,1|S<4>,3|H<1>}	C(CC[5]CH)(H)3	114.7530	0.000	1	114.7530	0.000	1	111.8649	3.496	9	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[4,5,5]C[5]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>,3|C<4>}	C(CC[5]CH)(H)3	111.7195	2.736	2	111.7195	7.485	2	111.8649	3.496	9	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C(CC[5]CH)(H)3	110.3840	0.989	2	110.3840	0.977	2	111.8649	3.496	9	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H){1|O<1>,1|S<4>,2|C<3>}	C(CC[5]CH)(H)3	113.2005	0.607	2	113.2005	0.369	2	111.8649	3.496	9	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]N[5]CH)(CCCH)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(CC[5]CH)(H)3	110.7115	0.375	2	110.7115	0.141	2	111.8649	3.496	9	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|Br<1>,1|H<1>,1|N<3>,1|O<2>,2|C<4>,2|O<1>}	C(CC[5]CH)(H)3	111.8425	5.134	2	111.4800	10.300	4	111.4800	10.300	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6,6]C[5]H)(CH3)2(H)	C[5](C[5,6,6]C[5,6,6]C[5,6]C[6])(C[5]C[5]HH)(CCCH)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.1175	2.003	2	111.4800	10.300	4	111.4800	10.300	4	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	112.6370	1.093	3	112.6370	1.194	3	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	112.5860	0.000	1	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.3170	0.000	1	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(H)3	112.1848	1.115	10	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	114.3485	1.409	2	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	112.5518	0.825	13	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CH)(H)3	112.8260	0.000	1	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[5]CH)(H)3	111.8740	0.000	1	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|N<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.3390	0.000	2	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	112.4980	1.813	7	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.1590	1.117	118	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CH)(H)3	112.2230	0.000	1	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	109.9270	0.000	1	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	112.7073	0.962	127	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(H)3	112.4552	0.765	13	112.8495	1.172	298	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	109.8500	0.000	1	111.6695	6.621	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CH)(H)3	113.4890	0.000	1	111.6695	6.621	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	116.3340	0.000	1	116.3340	0.000	1	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	115.2530	0.000	1	112.8958	2.991	5	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[5]CH)(H)3	111.1150	0.000	1	112.8958	2.991	5	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.2780	0.000	1	112.8958	2.991	5	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.2200	0.000	1	112.8958	2.991	5	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.6130	0.000	1	112.8958	2.991	5	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(H)3	111.7950	0.000	1	111.7950	0.000	1	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CH)(H)3	109.8850	0.000	1	109.8850	0.000	1	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.0435	0.448	2	113.0435	0.200	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]2C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[5]CH)(H)3	111.6990	3.189	2	111.6990	10.170	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(CCCH)(H){3|C<4>,7|H<1>}	C(CC[5]CH)(H)3	113.3100	5.002	2	113.3100	25.021	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(H)3	111.7885	3.135	2	111.8550	3.827	22	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]CH)(H)3	112.0015	3.000	2	111.8550	3.827	22	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	111.8462	1.902	18	111.8550	3.827	22	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>,3|C<4>}	C(CC[5]CH)(H)3	111.9615	2.804	2	110.7197	12.370	6	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(H)3	110.0987	4.056	4	110.7197	12.370	6	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	111.9350	0.888	2	111.9350	0.789	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	111.6718	0.975	4	111.6718	0.951	4	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.0655	0.170	2	111.0655	0.029	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]C[6]2O[5])(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|H<1>,2|O<1>,2|O<2>}	C(CC[5]CH)(H)3	111.1728	0.489	6	111.1728	0.240	6	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CH3)2(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]CH)(H)3	110.8725	0.477	2	110.8725	0.228	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.6860	0.000	1	113.6860	0.000	1	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.8787	0.422	3	113.8787	0.178	3	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)3	113.8850	0.707	2	113.8850	0.500	2	112.6939	1.817	367	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:I-1:	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)2(I)	C(C[5]C[5,6]C[5]H)(CHHI)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(H)2(I)	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H){2|H<1>,2|O<2>}	C(CC[5]CH)(H)3	114.2880	0.000	1	114.2880	0.000	1	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	113.9343	3.585	3	113.9343	12.851	3	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CH)(H)3	110.4050	0.000	1	110.2354	5.498	5	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(H)3	110.1930	2.705	4	110.2354	5.498	5	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]CH)(H)3	113.3190	0.055	2	113.3190	0.003	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	110.9345	0.292	2	110.6630	0.264	3	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(CC[5]CH)(H)3	110.1200	0.000	1	110.6630	0.264	3	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C(CC[5]CH)(H)3	112.2295	0.504	2	112.2295	0.254	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<2>}	C(CC[5]CH)(H)3	111.8655	2.187	2	111.8655	4.783	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCCH)(H){1|C<3>,1|H<1>,2|C<4>}	C(CC[5]CH)(H)3	113.2165	2.918	2	113.2165	8.516	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(CC[5]CH)(H)3	111.9805	1.642	4	111.9805	2.698	4	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]2H)(C[5]O[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]2H)(C[5]O[5]HO)(CCCH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	112.1930	1.831	2	112.1930	3.354	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCCH)(H){1|C<4>,1|O<1>,1|O<2>}	C(CC[5]CH)(H)3	113.7970	2.404	2	113.7970	5.780	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(H)3	112.3533	3.113	4	112.1875	5.458	12	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	112.2165	4.532	2	112.1875	5.458	12	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>}	C(CC[5]CH)(H)3	112.2905	1.592	2	112.1875	5.458	12	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	111.9557	1.587	4	112.1875	5.458	12	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.2340	2.492	4	111.2340	6.208	4	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	112.4800	2.507	2	112.4800	6.287	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CCCH)(H){1|O<1>,2|C<4>}	C(CC[5]CH)(H)3	114.4035	3.178	2	114.4035	10.103	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	110.9600	2.178	2	110.9600	4.743	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)2(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CH)2(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	112.5070	1.737	2	112.5070	3.016	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]CO)(C[5]O[5]CH)(CCCH)(H){1|O<1>}	C(CC[5]CH)(H)3	112.4020	1.731	2	112.4020	2.996	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CCCH)(H){1|Si<4>,1|C<3>,1|H<1>}	C(CC[5]CH)(H)3	111.2175	2.555	2	111.2175	6.527	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.0915	0.879	2	111.0915	0.773	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CH3)2(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCCH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	111.7558	0.317	4	111.7558	0.101	4	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H){1|O<2>,3|C<4>}	C(CC[5]CH)(H)3	112.3470	1.673	2	112.3470	2.799	2	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CH)(H)3	114.1770	0.000	1	114.1770	0.000	1	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C(CC[5]CH)(H)3	111.3480	0.000	1	111.3480	0.000	1	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	117.9930	0.000	1	117.9930	0.000	1	112.1935	4.628	67	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	N[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5]PdH)(C[5]O[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]N[5]H)(CH3)2(H)	C[5](N[5]C[5]PdH)(C[5]O[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(H)3	112.3710	1.706	2	112.3710	2.909	2	112.3710	2.909	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[5]2Pt)(C[5]C[5]HH)(CCCH)(H){1|Fe<10>,3|C<4>,3|H<1>}	C(CC[5]CH)(H)3	111.5587	1.838	16	111.5587	3.378	16	111.6719	4.532	38	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Ir)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]CH)(H)3	110.8799	2.032	8	110.8799	4.130	8	111.6719	4.532	38	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]CH)(H)3	112.2739	2.645	12	112.2538	6.012	14	111.6719	4.532	38	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(H)3	C(C[5]C[5]P[5]H)(CH3)2(H)	C[5](P[5]C[6a]C[5]Pt)(C[5]C[5]HH)(CCCH)(H){3|C<3>,3|H<1>}	C(CC[5]CH)(H)3	112.1330	1.090	2	112.2538	6.012	14	111.6719	4.532	38	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[3]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C(CC[3]C[5]H)(H)3	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[3,5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[3]C[5]H)(H)3	113.5290	0.000	1	113.5290	0.000	1	113.8530	0.210	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[3]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H)	C(CC[3]C[5]H)(H)3	C(C[5]C[5,6]C[5]H)(C[3]C[3]O[3]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[3]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[3]C[5]H)(H)3	114.1770	0.000	1	114.1770	0.000	1	113.8530	0.210	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C(CC[5]2H)(H)3	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]2H)(H)3	114.2980	0.000	1	113.2565	2.169	2	113.2565	2.169	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H)	C(CC[5]2H)(H)3	C(C[5]C[5,6]C[5]H)(C[5]C[5]O[5]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[5]2H)(H)3	112.2150	0.000	1	113.2565	2.169	2	113.2565	2.169	2	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]C[6]H)(H)3	112.1890	0.000	1	113.0278	0.576	5	113.0278	0.576	5	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H)	C(CC[5]C[6]H)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CH)(H){2|C<4>,5|H<1>}	C(CC[5]C[6]H)(H)3	113.2375	0.689	4	113.0278	0.576	5	113.0278	0.576	5	112.5075	2.561	519	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(OH)(H)2	110.6660	0.000	1	110.6660	0.000	1	110.0462	2.872	5	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(OC)(H)2	112.0670	0.000	1	112.0670	0.000	1	110.0462	2.872	5	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(OC)(H)2	108.3105	0.551	2	108.3105	0.303	2	110.0462	2.872	5	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OS)(H)2	C(C[5]C[5,6]C[5]H)(CHHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(OS)(H)2	110.8770	0.000	1	110.8770	0.000	1	110.0462	2.872	5	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OC)(H)2	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(OC)(H)2	111.1980	0.000	1	111.1980	0.000	1	110.6924	5.072	8	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[4,5,6]HH)(C[5]C[4,5]HH)(CCCH)(H){1|O<2>,3|C<4>}	C(CC[5]CH)(OH)(H)2	110.0750	0.690	2	110.0750	0.476	2	110.6924	5.072	8	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CH)(OH)(H)2	109.1110	0.000	1	109.1110	0.000	1	110.6924	5.072	8	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C(CC[5]CH)(OH)(H)2	109.7180	0.000	1	109.7180	0.000	1	110.6924	5.072	8	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]2H)(CHHO)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(OH)(H)2	107.5830	0.000	1	107.5830	0.000	1	110.6924	5.072	8	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]2H)(CN[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)2(CCCH)(H)	C(CC[5]CH)(OH)(H)2	C(C[5]C[5]2H)(CN[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)2(CCCH)(H){4|H<1>}	C(CC[5]CH)(OH)(H)2	113.8895	0.671	2	113.8895	0.450	2	110.6924	5.072	8	110.4438	4.023	13	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:2:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OC)2(H)	C(C[5]C[5,6]C[5]H)(CHOO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(OC)2(H)	110.7955	1.292	2	110.7955	1.669	2	110.7955	1.669	2	110.7955	1.669	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCH)(H)2	110.5770	0.000	1	110.5770	0.000	1	110.5618	3.163	6	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CH)(CCO)(H)2	110.5630	0.000	1	110.5630	0.000	1	110.5618	3.163	6	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(COO)(H)2	109.7885	0.381	2	109.4417	0.434	3	110.5618	3.163	6	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(COO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(COO)(H)2	108.7480	0.000	1	109.4417	0.434	3	110.5618	3.163	6	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CHHO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CCH)(H)2	113.9060	0.000	1	113.9060	0.000	1	110.5618	3.163	6	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H)	C(CC[5]CH)(CC[6a]O)(H)2	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(CC[6a]O)(H)2	110.3190	0.000	1	110.3190	0.000	1	110.3190	0.000	1	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H)	C(CC[5]CH)(NOO)(H)2	C(C[5]C[5]2H)(CCHH)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(NOO)(H)2	114.2090	0.000	1	114.2090	0.000	1	114.2090	0.000	1	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5]-4:Si-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H)	C(CC[5]SiH)(CC[5]O)(H)2	C(C[5]C[5]2H)(SiC[6a]CC)(CCHH)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)(CSiCH)(H){1|H<1>,3|C<4>}	C(CC[5]SiH)(CC[5]O)(H)2	112.1260	0.000	1	112.1260	0.000	1	112.1260	0.000	1	111.1139	3.610	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:3:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(CCO)(OC)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(CCO)(OC)(H)	109.2050	0.000	1	109.2050	0.000	1	109.2050	0.000	1	109.2050	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CCCH)(H)	C(CC[3]HH)(CC[5]CH)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[3]O[3])(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,3|H<1>}	C(CC[3]HH)(CC[5]CH)(H)2	113.3320	0.000	1	113.3320	0.000	1	113.5720	0.868	4	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CC[5]HH)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,3|H<1>}	C(CC[5]CH)(CC[5]HH)(H)2	113.6520	1.124	3	113.6520	1.264	3	113.5720	0.868	4	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H)	C(CC[5]CH)(CC3)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CCCH)(H){1|C<4>,1|O<2>,1|S<4>,3|H<1>}	C(CC[5]CH)(CC3)(H)2	110.5200	0.000	1	110.5200	0.000	1	110.5200	0.000	1	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C(CC[5]CH)(CCHH)(H)2	113.2940	0.000	1	113.2940	0.000	1	113.2940	0.000	1	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	110.1083	0.723	3	110.1083	0.523	3	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[4]HH)(CC[5]CH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[4]HH)(CC[5]CH)(H)2	112.9340	0.000	1	112.9340	0.000	1	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCCH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CCCH)(H)2	110.6160	2.274	3	110.6160	5.171	3	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	C(CC[5]CH)(CCHH)(H)2	110.6250	0.000	1	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	109.9550	0.000	1	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(CCHH)(H)2	111.0103	1.059	10	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CH)(CCHH)(H)2	108.7905	1.213	2	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	110.1485	2.232	12	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	110.0220	0.000	1	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|N<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	109.4900	0.000	2	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]CH)(CCHH)(H)2	111.5060	1.816	7	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	110.2013	1.507	113	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CH)(CCHH)(H)2	114.0650	0.000	1	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	111.6830	0.000	1	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CCHH)(H)2	110.4878	1.017	123	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	109.6377	1.115	10	110.3678	1.852	284	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHO)(H)2	109.0990	0.000	1	109.5807	1.818	4	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(CCHO)(H)2	109.7413	1.604	3	109.5807	1.818	4	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CC[6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CC[6]HH)(H)2	109.4140	0.000	1	109.4140	0.000	1	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CHHO)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CHHO)(H)2	110.7520	0.000	1	110.7520	0.000	1	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(H)2	114.7270	0.000	1	111.2475	24.214	2	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CH)(CCHH)(H)2	107.7680	0.000	1	111.2475	24.214	2	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CC[6]HH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(H)	C[5](C[5,6]C[5]C[6]O[6])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(CC[6]HH)(H)2	114.5620	0.000	1	114.5620	0.000	1	110.3837	1.989	300	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5,6]C[5]H)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|C<4>,3|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	111.2610	0.000	1	111.2610	0.000	1	111.2610	0.000	1	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H)	C(C[6]C[5,6]C[6]O)(CC[5]CH)(H)2	C(C[5]C[5,6]C[5]H)(CC[6]HH)(CHHO)(H)	C[5](C[5,6]O[5,6]C[6]H)(C[5]C[5,6]HH)(CCCH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6]C[5,6]C[6]O)(CC[5]CH)(H)2	116.1940	0.000	1	116.1940	0.000	1	116.1940	0.000	1	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5,6]CC)(C[5]C[5]HH)(CCCH)(H){2|H<1>,2|O<2>}	C(CC[5]CH)(CCHH)(H)2	112.2300	0.000	1	112.2300	0.000	1	112.9548	6.269	10	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){2|C<4>,2|H<1>}	C(CC[5]CH)(CCHH)(H)2	110.1467	1.126	3	110.1467	1.268	3	112.9548	6.269	10	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(CCHH)(H)2	114.5547	2.286	4	114.5547	5.224	4	112.9548	6.269	10	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHO)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CH)(CCHO)(H)2	114.2670	0.000	1	114.2670	0.000	1	112.9548	6.269	10	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CHHO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(CCHH)(H)2	114.3920	0.000	1	114.3920	0.000	1	112.9548	6.269	10	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	113.0310	1.714	2	114.0407	4.527	3	114.3330	3.600	5	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	116.0600	0.000	1	114.0407	4.527	3	114.3330	3.600	5	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5]2H)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCCH)(H){1|O<2>,3|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	114.7715	2.169	2	114.7715	4.703	2	114.3330	3.600	5	110.5941	2.738	323	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(OH)(H)	110.7080	0.000	1	111.2678	0.241	4	111.4500	0.347	5	111.8210	0.900	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<4>,2|C<3>,4|H<1>}	C(CC[5]CH)(CCHH)(OH)(H)	111.8990	0.000	1	111.2678	0.241	4	111.4500	0.347	5	111.8210	0.900	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CCHH)(OH)(H)	111.2970	0.000	1	111.2678	0.241	4	111.4500	0.347	5	111.8210	0.900	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(CCHH)(OH)(H)	111.1670	0.000	1	111.2678	0.241	4	111.4500	0.347	5	111.8210	0.900	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHO)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]CH)(CCHO)(OH)(H)	112.1790	0.000	1	112.1790	0.000	1	111.4500	0.347	5	111.8210	0.900	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(C[6]C[6]2H)(CC[5]CH)(OC)(H)	C(C[5]C[5,6]C[5]H)(CC[6]HO)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(C[6]C[6]2H)(CC[5]CH)(OC)(H)	111.4225	0.795	2	111.4225	0.633	2	111.4225	0.633	2	111.8210	0.900	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CC[5]HH)(OH)(H)	C(C[5]C[5]2H)(CCHO)(CH3)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]CH)(CC[5]HH)(OH)(H)	113.1470	0.809	2	113.1470	0.654	2	113.1470	0.654	2	111.8210	0.900	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5]-4:C-4:C-4:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H)	C(CC[5]CH)(CH3)2(H)	C(C[5]C[5,6,6]C[5]H)(CCCH)(CCHH)(H)	C[5](C[5,6,6]C[6,6]O[5,6]C[6])(C[5]C[5,6]HH)(CCCH)(H){2|C<3>,2|H<1>,3|C<4>}	C(CC[5]CH)(CH3)2(H)	112.3980	0.000	1	112.3980	0.000	1	112.3980	0.000	1	112.3980	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	3:4:4:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C-4:C-4:H-1:	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH)	C(C[6a]C[6a]2)(CC[5]CH)(CCCO)(H)	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH){4|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(CCCO)(H)	118.7900	0.000	1	118.7900	0.000	1	118.7900	0.000	1	118.7900	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(OH){1|C<3>,1|H<1>,3|C<4>}	C(CC[5]CH)(H)3	111.4950	0.000	1	111.4950	0.000	1	111.4950	0.000	1	112.2282	3.502	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){1|H<1>,3|C<4>,3|O<2>}	C(CC[5]CH)(H)3	112.6005	0.900	2	112.7235	1.371	4	112.7235	1.371	4	112.2282	3.502	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,5,6]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5,5,6]C[5]O)(CH3)2(H)	C[5](C[5,5,6]C[3x5,6]C[5,6,6]C)(C[5]C[5,5,6]HO)(CCCH)(OH){3|C<4>,4|O<2>}	C(CC[5]CH)(H)3	112.8465	1.801	2	112.7235	1.371	4	112.7235	1.371	4	112.2282	3.502	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(H)3	113.9150	0.000	1	113.9150	0.000	1	113.9150	0.000	1	112.2282	3.502	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH){1|O<1>,2|H<1>}	C(CC[5]CH)(H)3	114.5530	0.000	1	114.5530	0.000	1	112.2695	10.429	2	112.2282	3.502	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH)	C(CC[5]CH)(H)3	C(C[5]C[5]2O)(CC[6a]CH)(CH3)(H)	C[5](C[5]C[5]CH)2(CCCH)(OH){4|H<1>}	C(CC[5]CH)(H)3	109.9860	0.000	1	109.9860	0.000	1	112.2695	10.429	2	112.2282	3.502	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:1:1:1:	C[5]-4:C[6]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH)	C(CC[5]C[6]H)(H)3	C(C[5]C[5]2O)(C[6]C[6]2H)(CH3)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CH)(OH){1|O<1>,2|C<4>}	C(CC[5]C[6]H)(H)3	109.2110	0.000	1	109.2110	0.000	1	109.2110	0.000	1	112.2282	3.502	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[3,5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(OH)	C(CC[5]CH)(CC[5]HO)(H)2	C(C[5]C[3,5]C[5]O)(CCHH)(CH3)(H)	C[5](C[3,5]C[3,5]C[5]O[3])(C[5]C[5]HH)(CCCH)(OH){1|C<3>,1|H<1>,3|C<4>}	C(CC[5]CH)(CC[5]HO)(H)2	112.7040	0.000	1	112.7040	0.000	1	112.7040	0.000	1	111.7187	1.962	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5,6]C[5]O)(CC[5]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(OH){1|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	110.1150	0.000	1	110.1150	0.000	1	110.1150	0.000	1	111.7187	1.962	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH)	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	C(C[5]C[5]2O)(CC[5]HH)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(OH){1|O<1>,2|H<1>}	C(C[5]C[5]O[5]H)(CC[5]CH)(H)2	112.3370	0.000	1	112.3370	0.000	1	112.3370	0.000	1	111.7187	1.962	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO)	C(CC[5]CH)(H)3	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(CC[5]CH)(H)3	115.1700	0.809	2	115.1700	0.654	2	115.1700	0.654	2	115.1700	0.654	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:3:	4:4:1:1:	C[5]-4:C-4:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:C-3:	C[3]-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO)	C(C[3]C[3]2H)(CC[5]CH)(H)2	C(C[5]C[5,6]C[5]C)(CC[3]HH)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(C[3]C[3]2H)(CC[5]CH)(H)2	112.6190	0.764	2	112.6190	0.583	2	112.6190	0.583	2	112.6190	0.583	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3)	C(CC[5]CH)(H)3	C(C[5]C[5]2C)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3){1|C<3>,2|H<1>}	C(CC[5]CH)(H)3	112.0950	0.000	1	112.0950	0.000	1	112.0950	0.000	1	112.0950	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:1:	4:4:4:4:	4:4:4:1:	C[5]-4:C-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2C)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3)	C(CC[5]CH)(CH3)2(H)	C(C[5]C[5]2C)(CCCH)(CH3)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(CH3){1|C<3>,2|H<1>}	C(CC[5]CH)(CH3)2(H)	114.7740	0.000	1	114.7740	0.000	1	114.7740	0.000	1	114.7740	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	110.1975	0.653	2	110.1975	0.426	2	110.1975	0.426	2	110.1975	0.426	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6a]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCCO)(H){1|O<1>,1|O<2>,2|C<3>}	C(CC[5]CO)(H)3	110.8670	0.000	1	110.8670	0.000	1	110.8670	0.000	1	111.3377	0.982	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:S-2:	N[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2H)(CH3)2(SS)	C[5](N[5]C[5]C)2(CCCS)(H)	C(CC[5]CS)(H)3	C(C[5]N[5]2H)(CH3)2(SS)	C[5](N[5]C[5]C)2(CCCS)(H){4|H<1>}	C(CC[5]CS)(H)3	111.5730	1.277	2	111.5730	1.631	2	111.5730	1.631	2	111.3377	0.982	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	3:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5,6a]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCCO)(H){1|O<1>,1|O<2>,2|C<3>}	C(CC[5]CO)(CCHH)(H)2	110.9670	0.000	1	110.9670	0.000	1	110.9670	0.000	1	110.9670	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-2:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)2(CN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)2(CN)	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]C[5]H)(CC3)(H){1|C<4>,2|H<1>,4|C<3>}	C(CC[5]CC)(H)3	111.3140	1.318	4	111.3140	1.737	4	111.3140	1.737	4	111.6422	1.841	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]CO)(H)3	112.9550	0.000	1	112.9550	0.000	1	112.9550	0.000	1	111.6422	1.841	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(CCCO)(H)	C(CC[4]HH)(CC[5]CO)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](N[5]C[4]C[5])(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[4]HH)(CC[5]CO)(H)2	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O-2:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]O)(CH3)2(OH)	C[5](C[5]C[5]HH)(OC[5,3x6])(O[5]C[5])(CCCO)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]O)(CH3)2(OH)	C[5](C[5]C[5]HH)(OC[5,3x6])(O[5]C[5])(CCCO){1|H<1>,3|C<4>}	C(CC[5]CO)(H)3	111.8705	0.736	2	111.8705	0.542	2	111.8705	0.542	2	111.8705	0.542	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]H)(CH3)2(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,5]O[5]H)(CH3)2(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCCO)(H){1|C<4>,2|H<1>,2|O<2>}	C(CC[5]CO)(H)3	111.6845	2.859	2	111.6845	8.173	2	111.6845	8.173	2	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]CO)(H)3	107.9685	2.458	4	108.6580	4.775	6	108.6580	4.775	6	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]CO)(H)3	110.0370	0.223	2	108.6580	4.775	6	108.6580	4.775	6	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]O[5]H)(CF3)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(F)3	C(C[5]C[5]O[5]H)(CF3)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(CC[5]CO)(F)3	111.3741	2.928	14	111.3741	8.576	14	111.3741	8.576	14	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){2|C<4>,2|H<1>}	C(CC[5]CO)(H)3	111.3275	1.053	2	111.3275	1.109	2	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CO)(H)3	110.0500	0.000	1	110.0500	0.000	1	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,3x6]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,3x6]HH)(O[5]C[5,6])(CCCO)(H){1|C<3>,2|C<4>}	C(CC[5]CO)(H)3	109.5945	1.604	2	109.5945	2.574	2	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6,6]HH)(O[5]C[5,6])(CCCO)(H){1|C<4>,2|C<3>}	C(CC[5]CO)(H)3	110.2873	0.750	6	110.2873	0.562	6	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H){1|C<3>,1|C<4>}	C(CC[5]CO)(H)3	110.1770	1.693	6	110.5801	3.136	8	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]CO)(H)3	111.7895	1.930	2	110.5801	3.136	8	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	110.0027	1.291	8	110.0027	1.666	8	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5,6a]HO)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	110.0087	1.156	4	110.0087	1.335	4	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5,6])(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CO)(H)3	109.9725	0.456	2	109.9725	0.208	2	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CO)(H)3	110.4955	0.235	2	110.2707	1.306	50	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C(CC[5]CO)(H)3	110.2490	0.492	12	110.2707	1.306	50	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){2|C<4>,2|H<1>}	C(CC[5]CO)(H)3	110.2654	1.322	36	110.2707	1.306	50	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CH3)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(CC[5]CO)(H)3	111.6806	2.126	7	111.6806	4.520	7	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	111.4780	0.651	2	111.4780	0.423	2	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	108.6300	0.000	1	108.6300	0.000	1	110.3779	1.731	93	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	P[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]O[5]P[5]H)(CH3)2(OPd)	C[5](P[5]C[5,6]PdC)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]O[5]P[5]H)(CH3)2(OPd)	C[5](P[5]C[5,6]PdC)(O[5]C[5,6])(CCCO)(H){1|C<3>,1|C<4>}	C(CC[5]CO)(H)3	109.0035	1.200	2	109.0035	1.440	2	108.7310	0.616	4	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	P[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]O[5]P[5]H)(CH3)2(OPd)	C[5](P[5]C[5,6a]PdC)(O[5]C[5,6a])(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]O[5]P[5]H)(CH3)2(OPd)	C[5](P[5]C[5,6a]PdC)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	108.4585	0.334	2	108.4585	0.112	2	108.7310	0.616	4	110.3750	2.971	119	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:N-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)2(NN)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H)	C(CC[5]CN)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHO)2(NN)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H){2|H<1>,2|O<2>}	C(CC[5]CN)(OC)(H)2	109.9780	0.000	1	109.9780	0.000	1	112.4250	11.976	2	110.9915	5.260	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:N-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)2(NN)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H)	C(CC[5]CN)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)2(NN)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H){2|H<1>,2|O<2>}	C(CC[5]CN)(OH)(H)2	114.8720	0.000	1	114.8720	0.000	1	112.4250	11.976	2	110.9915	5.260	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCO)(H)	C(CC[5]CO)(OC)(H)2	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCO)(H){2|H<1>,2|O<2>}	C(CC[5]CO)(OC)(H)2	110.5920	0.000	1	110.5920	0.000	1	110.2747	2.720	4	110.9915	5.260	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H)	C(CC[5]CO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCCO)(H){2|C<3>}	C(CC[5]CO)(OH)(H)2	109.0310	0.506	2	109.0310	0.256	2	110.2747	2.720	4	110.9915	5.260	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H)	C(CC[5]CO)(OH)(H)2	C(C[5]C[5]O[5]H)(CHHO)(CH3)(OH)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCCO)(H){2|C<3>}	C(CC[5]CO)(OH)(H)2	112.4450	0.000	1	112.4450	0.000	1	110.2747	2.720	4	110.9915	5.260	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-3:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCO)(H)	C(CC[5]CO)(NOO)(H)2	C(C[5]C[5]O[5]H)(CHHN)(CHHO)(OH)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCCO)(H){2|H<1>,2|O<2>}	C(CC[5]CO)(NOO)(H)2	108.1650	0.000	1	108.1650	0.000	1	108.1650	0.000	1	108.1650	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]CO)(CCHH)(H)2	115.1977	0.587	4	115.4710	0.395	6	115.4710	0.395	6	112.6296	6.514	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5,6]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]CO)(CCHH)(H)2	116.0175	0.213	2	115.4710	0.395	6	115.4710	0.395	6	112.6296	6.514	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:F-1:F-1:	C(C[5]C[5]O[5]H)(CCFF)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CF3)(F)2	C(C[5]C[5]O[5]H)(CCFF)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCO)(H){2|C<4>}	C(CC[5]CO)(CF3)(F)2	111.6429	2.281	18	111.6429	5.202	18	111.6429	5.202	18	112.6296	6.514	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){2|C<4>,2|H<1>}	C(CC[5]CO)(CCHH)(H)2	114.5190	0.000	1	114.5190	0.000	1	112.0713	5.365	4	112.6296	6.514	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){2|C<4>,2|H<1>}	C(CC[5]CO)(CC[5]HH)(H)2	113.5780	0.000	1	113.5780	0.000	1	112.0713	5.365	4	112.6296	6.514	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CH3)(H)2	C(C[5]C[5]O[5]H)(CCHH)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C(CC[5]CO)(CH3)(H)2	110.0940	0.124	2	110.0940	0.015	2	112.0713	5.365	4	112.6296	6.514	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(C[5]C[5,6]O[5]H)(CC[5]CO)(H)2	C(C[5]C[5]O[5]H)(CC[5]HH)(CH3)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5,6]O[5]H)(CC[5]CO)(H)2	115.5740	0.000	1	115.5740	0.000	1	115.5740	0.000	1	112.6296	6.514	29	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]O)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(OH)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]O)(CH3)2(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(OH){2|C<4>,2|H<1>}	C(CC[5]CO)(H)3	111.3920	0.560	5	111.3920	0.313	5	111.3920	0.313	5	111.3920	0.313	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:2:	4:2:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:O[5]-2:C-4:O-2:	C-4:O-2:H-1:H-1:	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(OH)	C(CC[5]CO)(OH)(H)2	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(OH){1|H<1>,1|O<2>,5|C<4>}	C(CC[5]CO)(OH)(H)2	111.7450	0.000	1	111.7450	0.000	1	111.7450	0.000	1	111.7450	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:O[5]-2:C-4:O-2:	C[5]-4:C-4:H-1:H-1:	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(OH)	C(C[5]C[5]2O)(CC[5]CO)(H)2	C(C[5]C[5,6]O[5]O)(CC[5]HH)(CHHO)(OH)	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCCO)(OH){1|H<1>,1|O<2>,5|C<4>}	C(C[5]C[5]2O)(CC[5]CO)(H)2	113.5850	0.000	1	113.5850	0.000	1	113.5850	0.000	1	113.5850	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-2:	C[5]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)2(CC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]C)(CH3)2(CC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CC)(H)3	111.4205	0.971	2	111.4205	0.943	2	111.4205	0.943	2	112.0439	1.782	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C-4:Cl-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C(CC[5]CO)(Cl)(H)2	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C(CC[5]CO)(Cl)(H)2	111.8820	1.032	2	111.8820	1.066	2	111.8820	1.066	2	112.0439	1.782	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]C)(CClHH)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C(CC[5]CO)(H)3	111.4860	0.117	2	111.4860	0.014	2	112.5673	3.515	3	112.0439	1.782	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C(CC[5]CO)(H)3	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C(CC[5]CO)(H)3	114.7300	0.000	1	114.7300	0.000	1	112.5673	3.515	3	112.0439	1.782	7	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:2:4:4:	4:2:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:H-1:H-1:	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO)	C(CC[5]CO)(OC)(H)2	C(C[5]C[5]O[5]C)(CHHO)(CH3)(OH)	C[5](C[5]C[5]CH)(O[5]C[5])(CCCO)(CCHO){1|O<1>,2|H<1>}	C(CC[5]CO)(OC)(H)2	108.5140	0.000	1	108.5140	0.000	1	108.5140	0.000	1	108.5140	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCCO)(H)	C(C[6a]C[6a]2)(CC[5]CO)(H)2	C(C[5]C[5]N[5]H)(CC[6a]HH)2(OH)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCCO)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[5]CO)(H)2	111.0360	1.327	2	111.0360	1.760	2	111.0360	1.760	2	111.0360	1.760	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:N-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(NN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5]2H)(CH3)2(NN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H){1|S<4>,2|H<1>}	C(CC[5]CN)(H)3	111.5560	0.693	2	111.5560	0.480	2	111.5560	0.480	2	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]2)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]2)(CCCO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(CC[5]CO)(H)3	111.5560	0.000	1	111.5560	0.000	1	111.5560	0.000	1	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]CO)(H)3	111.7910	0.000	1	111.7910	0.000	1	111.6004	4.164	5	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]C)(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	111.7185	2.263	2	111.7185	5.123	2	111.6004	4.164	5	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCCO)(H){1|C<3>,2|H<1>}	C(CC[5]CO)(H)3	111.3870	3.373	2	111.3870	11.376	2	111.6004	4.164	5	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H){2|C<4>}	C(CC[5]CO)(H)3	112.0960	0.000	1	112.0960	0.000	1	111.6219	5.075	7	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]N[5]H)(CH3)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCO)(H){2|C<3>,2|H<1>}	C(CC[5]CO)(H)3	110.9495	1.117	2	110.9495	1.247	2	111.6219	5.075	7	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(ONi)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]N[5]H)(CH3)2(ONi)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H){1|C<3>}	C(CC[5]CO)(H)3	111.5375	1.234	2	111.5375	1.523	2	111.6219	5.075	7	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(OO)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]N[5]H)(CH3)2(OO)	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CCCO)(H){1|C<3>}	C(CC[5]CO)(H)3	112.1415	5.099	2	112.1415	25.999	2	111.6219	5.075	7	111.6015	3.400	15	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]2)(CCCO)(H)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5,5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]2)(CCCO)(H){1|C<3>,1|O<2>,3|H<1>,4|C<4>}	C(CC[5]CO)(CC[5]HH)(H)2	113.7180	0.000	1	113.7180	0.000	1	113.7180	0.000	1	111.6850	2.750	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(H)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]CO)(CC[5]HH)(H)2	112.7350	0.000	1	112.7350	0.000	1	112.7350	0.000	1	111.6850	2.750	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H)	C(CC[5]CO)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)(CH3)(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCCO)(H){2|C<4>}	C(CC[5]CO)(CH3)(H)2	110.3240	0.000	1	110.3240	0.000	1	110.6573	1.298	3	111.6850	2.750	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]N[5]H)(CCHH)2(OC)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCO)(H)	C(CC[5]CO)(CH3)(H)2	C(C[5]C[5]N[5]H)(CCHH)2(OC)	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CCCO)(H){1|C<4>}	C(CC[5]CO)(CH3)(H)2	110.8240	1.558	2	110.8240	2.429	2	110.6573	1.298	3	111.6850	2.750	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(OH)	C(CC[5]CO)(H)3	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]CO)(H)3	108.7940	0.000	1	108.7940	0.000	1	108.7940	0.000	1	108.7940	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(OH)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]2)(CCCO)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C(CC[5]CO)(CC[5]HH)(H)2	114.0250	0.000	1	114.0250	0.000	1	114.0250	0.000	1	114.0250	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2C)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO)	C(CC[5]CO)(H)3	C(C[5]C[5]2C)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6]HO)(CCCO){1|C<4>,1|H<1>,1|O<2>}	C(CC[5]CO)(H)3	112.9375	1.085	2	112.9375	1.178	2	112.9375	1.178	2	112.9375	1.178	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(CN)	C[5](C[5]C[5,5]HH)2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)2(CN)	C[5](C[5]C[5,5]HH)2(CC3)(H){1|H<1>,3|C<4>}	C(CC[5]CC)(H)3	110.8915	0.158	2	111.2800	0.341	4	111.2800	0.341	4	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(CN)	C[5](C[5]C[5,5]HH)2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)2(CN)	C[5](C[5]C[5,5]HH)2(CC3)(H){2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	111.6685	0.627	2	111.2800	0.341	4	111.2800	0.341	4	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:N-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H){3|H<1>,4|C<4>}	C(CC[5]CN)(H)3	112.8250	0.000	1	112.8250	0.000	1	112.8250	0.000	1	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:N-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:F-1:F-1:F-1:	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H)	C(CC[5]CN)(F)3	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H){1|O<1>,2|H<1>}	C(CC[5]CN)(F)3	108.7325	0.030	2	108.7325	0.001	2	108.7325	0.001	2	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:N-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H){1|O<1>,2|H<1>}	C(CC[5]CN)(H)3	110.4600	0.624	2	110.4600	0.389	2	110.4600	0.389	2	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]CO)(H)3	108.9080	0.000	1	108.9080	0.000	1	110.1497	4.224	3	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(OH)	C[5](C[5,5]C[5]3)(C[5]N[5]HH)(CCCO)(H){1|O<1>,1|S<4>,2|C<3>,4|H<1>}	C(CC[5]CO)(H)3	110.7705	2.477	2	110.7705	6.136	2	110.1497	4.224	3	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CO)(H)3	108.9660	0.000	1	108.9660	0.000	1	111.9614	2.028	7	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H){3|C<4>,4|H<1>}	C(CC[5]CO)(H)3	112.4580	0.000	1	112.4580	0.000	1	111.9614	2.028	7	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]CO)(H)3	112.3543	0.643	3	112.4612	0.425	5	111.9614	2.028	7	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){2|C<4>,5|H<1>}	C(CC[5]CO)(H)3	112.6215	0.887	2	112.4612	0.425	5	111.9614	2.028	7	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CO)(H)3	113.3180	0.000	1	113.3180	0.000	1	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CO)(H)3	113.3560	0.000	1	113.3560	0.000	1	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]CO)(H)3	109.1670	0.000	1	109.1670	0.000	1	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]CO)(H)3	110.8020	0.000	1	110.8020	0.000	1	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,5,6]HO)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,5,6]HO)(C[5]C[5]HH)(CCCO)(H){2|C<4>,2|H<1>}	C(CC[5]CO)(H)3	110.6133	0.211	3	110.6133	0.045	3	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]CC)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CO)(H)3	110.8990	2.860	2	110.8990	8.177	2	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6]HH)(C[5]C[5]HH)(CCCO)(H){2|C<3>,2|H<1>}	C(CC[5]CO)(H)3	110.7880	0.028	2	110.7880	0.001	2	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCO)(H){2|C<3>}	C(CC[5]CO)(H)3	112.2825	1.215	4	112.2825	1.476	4	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(CCCO)(H){4|C<3>}	C(CC[5]CO)(H)3	111.6205	2.693	2	111.6205	7.254	2	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CO)(H)3	111.2340	3.024	2	111.2340	9.142	2	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CO)(H)3	112.4205	2.377	2	112.4205	5.648	2	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCO)(H)	C(CC[5]CO)(H)3	C(C[5]C[5]2H)(CH3)2(OH)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CCCO)(H){1|C<4>,3|H<1>}	C(CC[5]CO)(H)3	111.7390	2.034	2	111.7390	4.136	2	111.5224	2.730	23	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[3,5]C[5]H)(C[6]C[5,6]C[6]H)(CH3)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6]CO)(H){1|H<1>,2|C<4>}	C(CC[5]C[6]O)(H)3	112.4070	0.197	6	112.4070	0.039	6	112.4070	0.039	6	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	C(CC[5]C[6]O)(H)3	112.5835	0.572	2	112.5835	0.327	2	112.7743	0.273	3	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6]H)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6]CO)(H){2|C<4>,5|H<1>}	C(CC[5]C[6]O)(H)3	113.1560	0.000	1	113.1560	0.000	1	112.7743	0.273	3	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6,6]-4:C[5]-4:C-4:O-2:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H)	C(CC[6,6]C[5]O)(H)3	C(C[6,6]C[5,6,6]2H)(C[5]C[3,5]C[5]H)(CH3)(OH)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]CO)(CC[6,6]CO)(H){1|H<1>,2|C<4>}	C(CC[6,6]C[5]O)(H)3	113.2130	0.000	1	113.2130	0.000	1	113.2130	0.000	1	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[3]O[5]C)(C[5]C[5]HH)(CC[6]CO)(H){1|O<1>,1|O<2>,2|C<4>}	C(CC[5]C[6]O)(H)3	104.4585	0.091	2	104.4585	0.008	2	109.7748	34.501	10	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]C[6]O)(H)3	115.6365	0.397	4	115.6365	0.157	4	109.7748	34.501	10	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CC[6]CO)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]C[6]O)(H)3	114.0430	0.000	1	114.0430	0.000	1	109.7748	34.501	10	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:1:1:1:	C[6]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H)	C(CC[5]C[6]O)(H)3	C(C[6]C[5,6]C[6]H)(C[5]C[5]2H)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[6]CO)(H){1|O<1>}	C(CC[5]C[6]O)(H)3	104.0807	0.538	3	104.0807	0.290	3	109.7748	34.501	10	111.2782	7.528	62	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:N-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H)	C(CC[5]CN)(CF3)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H){3|H<1>,4|C<4>}	C(CC[5]CN)(CF3)(H)2	106.7420	0.000	1	106.7420	0.000	1	106.7420	0.000	1	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H)	C(CC[4,5]HO)(CC[5]CO)(H)2	C(C[5]C[5,5]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HO)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[4,5]HO)(CC[5]CO)(H)2	114.9600	0.000	1	114.9600	0.000	1	114.9600	0.000	1	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]CO)(CCHH)(H)2	113.8290	0.000	1	113.8290	0.000	1	113.2405	0.693	2	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCO)(H){3|C<4>,4|H<1>}	C(CC[5]CO)(CCHH)(H)2	112.6520	0.000	1	112.6520	0.000	1	113.2405	0.693	2	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[3]HH)(CC[5]CO)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[3]C[5]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[3]HH)(CC[5]CO)(H)2	112.8050	0.000	1	112.8050	0.000	1	114.0027	0.958	4	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[3]HH)(CC[5]CO)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5,5]C[3]H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[3]HH)(CC[5]CO)(H)2	113.6480	0.000	1	113.6480	0.000	1	114.0027	0.958	4	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CC[5]HO)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCCO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]CO)(CC[5]HO)(H)2	114.5470	0.000	1	114.5470	0.000	1	114.0027	0.958	4	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(H){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]CO)(CCHH)(H)2	115.0110	0.000	1	115.0110	0.000	1	114.0027	0.958	4	113.0242	7.243	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CCHH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]CO)(CCHH)(OH)(H)	109.6060	0.162	3	109.7696	0.130	5	109.5972	0.283	6	109.5972	0.283	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CCHH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){2|C<4>,5|H<1>}	C(CC[5]CO)(CCHH)(OH)(H)	110.0150	0.518	2	109.7696	0.130	5	109.5972	0.283	6	109.5972	0.283	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CC[5]HH)(OH)(H)	C(C[5]C[5,6]C[5]H)(CCHO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]CO)(CC[5]HH)(OH)(H)	108.7350	0.000	1	108.7350	0.000	1	109.5972	0.283	6	109.5972	0.283	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[4]-4:C[5]-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH)	C(CC[4]C[5]O)(H)3	C(C[4]C[4]2H)(C[5]C[5]2O)(CH3)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CC[4]CO)(OH){1|O<1>}	C(CC[4]C[5]O)(H)3	110.0150	0.000	1	110.0150	0.000	1	110.0150	0.000	1	112.2102	3.553	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH)	C(CC[5]CO)(H)3	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH){1|C<4>,2|O<2>,4|H<1>}	C(CC[5]CO)(H)3	115.6800	0.000	1	115.6800	0.000	1	112.6492	2.996	5	112.2102	3.553	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC)	C(CC[5]CO)(H)3	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC){1|C<4>,3|H<1>}	C(CC[5]CO)(H)3	111.8915	0.409	4	111.8915	0.167	4	112.6492	2.996	5	112.2102	3.553	6	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH)	C(CC[5]CO)(CC[5]HH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]2C)(C[5]C[5]HH)(CCCO)(OH){1|C<4>,2|O<2>,4|H<1>}	C(CC[5]CO)(CC[5]HH)(H)2	112.0980	0.000	1	112.0980	0.000	1	114.7462	2.589	5	114.7462	2.589	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:2:	4:4:4:2:	4:4:1:1:	C[5]-4:C-4:C-4:O-2:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC)	C(CC[5]CO)(CCHH)(H)2	C(C[5]C[5]2O)(CCHH)(CH3)(OH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCO)(OC){1|C<4>,3|H<1>}	C(CC[5]CO)(CCHH)(H)2	115.4082	0.728	4	115.4082	0.531	4	114.7462	2.589	5	114.7462	2.589	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:3:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H){1|C<4>,1|O<1>}	C(CC[5]CC)(H)3	108.6815	2.041	2	108.6815	4.167	2	108.6815	4.167	2	108.6815	4.167	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:3:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC3){1|O<2>,3|H<1>,4|C<3>}	C(CC[5]CC)(H)3	110.4410	1.274	4	110.4410	1.623	4	110.4410	1.623	4	110.4410	1.623	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:3:	3:3:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC3){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CC)(H)3	110.6020	1.520	2	110.6020	2.311	2	110.6020	2.311	2	110.6020	2.311	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:3:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:N-3:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5,6a]C[5]H)(CH3)2(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(CCCN)(H){1|H<1>,2|C<3>,2|C<4>}	C(CC[5]CN)(H)3	111.1875	0.588	2	111.1875	0.345	2	111.1875	0.345	2	111.1875	0.345	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:3:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)2(CHO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)2(CHO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)(H){1|C<3>,1|O<1>}	C(CC[5]CC)(H)3	111.3995	0.861	2	111.3995	0.741	2	111.3995	0.741	2	110.2202	2.156	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:3:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:N-3:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)2(NCC)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCN)(H)	C(CC[5]CN)(H)3	C(C[5]C[5]N[5]H)(CH3)2(NCC)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CCCN)(H){1|O<1>}	C(CC[5]CN)(H)3	109.0410	0.404	2	109.0410	0.164	2	109.0410	0.164	2	110.2202	2.156	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:3:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-3:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(CC[5]CC)(H)3	111.3730	5.736	2	111.3730	32.902	2	111.3730	32.902	2	111.3730	32.902	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	2:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	O[5]-2:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]O[5]2H)(CH3)3	C[5](O[5]C[5])2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]O[5]2H)(CH3)3	C[5](O[5]C[5])2(CC3)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]CC)(H)3	108.8650	2.061	6	108.8350	4.165	9	108.8350	4.165	9	108.8350	4.165	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	2:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	O[5]-2:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]O[5]2H)(CH3)3	C[5](O[5]C[5])2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]O[5]2H)(CH3)3	C[5](O[5]C[5])2(CC3)(H){1|C<4>,1|O<1>,1|S<2>}	C(CC[5]CC)(H)3	108.7750	2.457	3	108.8350	4.165	9	108.8350	4.165	9	108.8350	4.165	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	2:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	O[5]-2:O[5]-2:C-4:C-3:	C-4:H-1:H-1:H-1:	C(C[5]O[5]2C)(CH3)3	C[5](O[5]C[5])2(CC3)(COO)	C(CC[5]CC)(H)3	C(C[5]O[5]2C)(CH3)3	C[5](O[5]C[5])2(CC3)(COO){1|C<4>,1|O<1>,1|O<2>}	C(CC[5]CC)(H)3	109.2110	0.635	3	109.2110	0.404	3	109.2110	0.404	3	109.2110	0.404	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	2:2:4:4:	4:1:1:1:	C[4]-4:C[5]-4:C-4:C-4:	O[5]-2:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[4]C[4,6a]C[4]O)(C[5]O[5]2C)(CH3)2	C[5](O[5]C[5])2(CC[4]CC)(CH3)	C(CC[4]C[5]C)(H)3	C(C[4]C[4,6a]C[4]O)(C[5]O[5]2C)(CH3)2	C[5](O[5]C[5])2(CC[4]CC)(CH3){4|H<1>}	C(CC[4]C[5]C)(H)3	109.2145	0.934	2	109.2145	0.873	2	109.2145	0.873	2	109.2145	0.873	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5]-3:N[5]-2:C-4:Cl-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]Cl)(CH3)3	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6])(CC3)(Cl)	C(CC[5]CC)(H)3	C(C[5]C[5,5]N[5]Cl)(CH3)3	C[5](C[5,5]C[5,5,6]C[5])(N[5]C[5,6])(CC3)(Cl){1|Cl<1>,1|C<3>,1|N<2>,2|C<4>}	C(CC[5]CC)(H)3	109.7480	1.805	3	109.7480	3.258	3	109.7480	3.258	3	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]H)(CCHH)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H){1|C<4>,1|O<1>}	C(CC[5]CC)(H)3	107.9585	0.199	2	107.9585	0.039	2	108.2674	1.722	10	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]H)(CCHO)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H){1|H<1>,1|O<1>}	C(CC[5]CC)(H)3	108.3446	1.475	8	108.3446	2.175	8	108.2674	1.722	10	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:P[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]P[5]H)(CH3)3	C[5](C[5]C[5]C)(P[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]P[5]H)(CH3)3	C[5](C[5]C[5]C)(P[5]C[5])(CC3)(H){1|C<3>,1|O<2>}	C(CC[5]CC)(H)3	110.8800	2.008	6	110.8800	4.033	6	110.8800	4.033	6	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[3x5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[3x5]C[5])(O[5]C[5])(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.3843	1.971	3	109.3843	3.885	3	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C(CC[5]CC)(H)3	109.2791	2.551	30	109.1503	4.151	75	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.0427	2.022	3	109.1503	4.151	75	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C(CC[5]CC)(H)3	109.1717	1.749	12	109.1503	4.151	75	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CC)(H)3	108.8385	1.753	12	109.1503	4.151	75	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]CC)(H)3	108.8897	1.384	6	109.1503	4.151	75	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H){1|O<1>,2|H<1>,3|C<3>}	C(CC[5]CC)(H)3	109.2411	1.518	9	109.1503	4.151	75	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]O[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CC3)(H){1|O<1>,2|H<1>,3|C<4>}	C(CC[5]CC)(H)3	109.3803	2.497	3	109.1503	4.151	75	109.1593	4.092	78	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:S[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.7643	2.351	9	109.6991	5.461	12	109.6991	5.461	12	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:S[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CC)(H)3	109.5033	2.800	3	109.6991	5.461	12	109.6991	5.461	12	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,6,6]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6,6]O[5]H)(CH3)3	C[5](N[5,6,6]C[5,3x6]C[6,6])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,6,6]O[5]H)(CH3)3	C[5](N[5,6,6]C[5,3x6]C[6,6])(O[5]C[5])(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.6317	2.467	3	109.6317	6.084	3	109.6317	6.084	3	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,6]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6]O[5]H)(CH3)3	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,6]O[5]H)(CH3)3	C[5](N[5,6]C[5,6]C[6])(O[5]C[5])(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.8100	3.395	3	109.8100	11.523	3	109.8100	11.523	3	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,6]-3:S[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6]S[5]H)(CH3)3	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,6]S[5]H)(CH3)3	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CC3)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(CC[5]CC)(H)3	110.0703	2.475	3	110.0703	6.126	3	110.0703	6.126	3	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.6523	2.848	3	109.7039	4.600	21	109.6738	5.066	27	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CC)(H)3	109.7217	1.596	9	109.7039	4.600	21	109.6738	5.066	27	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){1|C<4>,3|H<1>}	C(CC[5]CC)(H)3	109.6033	2.590	6	109.7039	4.600	21	109.6738	5.066	27	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]C)(O[5]C[5])(CC3)(H){2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.9033	3.291	3	109.7039	4.600	21	109.6738	5.066	27	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]S)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]O[5]H)(CH3)3	C[5](N[5]C[5]S)(O[5]C[5])(CC3)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.5683	2.815	6	109.5683	7.926	6	109.6738	5.066	27	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	P[3,5]-3:P[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]P[3,5]P[5]H)(CH3)3	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]P[3,5]P[5]H)(CH3)3	C[5](P[3,5]P[3,5]C[3])(P[5]C[5])(CC3)(H){1|H<1>,2|C<4>}	C(CC[5]CC)(H)3	109.7403	0.507	3	109.7403	0.257	3	109.7403	0.257	3	109.3714	4.308	148	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(CCHH)(H)2	C(C[5]C[5]O[5]H)(CCHH)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H){1|C<4>,1|O<1>}	C(CC[5]CC)(CCHH)(H)2	112.3400	0.000	1	112.3400	0.000	1	112.3400	0.000	1	112.3400	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:1:	4:4:2:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:O-2:H-1:	C(C[5]C[5]O[5]H)(CCHO)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(CCCH)(OC)(H)	C(C[5]C[5]O[5]H)(CCHO)(CH3)2	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H){1|H<1>,1|O<1>}	C(CC[5]CC)(CCCH)(OC)(H)	107.6093	0.239	4	107.6093	0.057	4	107.6093	0.057	4	107.6093	0.057	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:N[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]O)(CH3)3	C[5](C[5]C[5]C)(N[5]C[5])(CC3)(OO)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]O)(CH3)3	C[5](C[5]C[5]C)(N[5]C[5])(CC3)(OO){2|C<4>}	C(CC[5]CC)(H)3	109.9277	1.059	3	109.9277	1.122	3	109.9277	1.122	3	109.5594	0.820	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]O)(CH3)3	C[5](C[5]O[5]O)(O[5]C[5])(CC3)(OH)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]O)(CH3)3	C[5](C[5]O[5]O)(O[5]C[5])(CC3)(OH){1|C<3>,1|C<4>}	C(CC[5]CC)(H)3	109.0070	0.141	2	109.0070	0.020	2	109.0070	0.020	2	109.5594	0.820	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]N)(CH3)3	C[5](C[5]C[5]C)(O[5]C[5])(CC3)(NHH)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]N)(CH3)3	C[5](C[5]C[5]C)(O[5]C[5])(CC3)(NHH){1|C<3>,2|C<4>}	C(CC[5]CC)(H)3	110.7667	0.865	3	110.7667	0.748	3	110.7667	0.748	3	110.7667	0.748	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)3	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]C)(CH3)3	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(CC3){1|C<4>,1|O<1>}	C(CC[5]CC)(H)3	109.9290	1.700	3	109.9290	2.891	3	109.9290	2.891	3	109.9290	2.891	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	B[5]-3:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]B[5]C[5]2)(CH3)3	C[5](B[5]N[5]N)(C[5]C[5]H)(C[5]N[5]2)(CC3)	C(CC[5]CC)(H)3	C(C[5]B[5]C[5]2)(CH3)3	C[5](B[5]N[5]N)(C[5]C[5]H)(C[5]N[5]2)(CC3){3|C<3>,3|C<4>}	C(CC[5]CC)(H)3	110.5950	2.478	3	110.5950	6.142	3	110.5950	6.142	3	110.8133	2.571	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[5]-3:N-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]N)(CH3)3	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[5]N)(CH3)3	C[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]N)(NC[6a]H)(CC3){1|H<1>,3|C<3>}	C(CC[5]CC)(H)3	110.8115	1.154	6	110.8115	1.331	6	110.8115	1.331	6	110.8133	2.571	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[6]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]C[6])(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(C[5]C[5]Pt)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[5]C[6])(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]N[6])(C[5]C[5]Pt)(CC3){2|H<1>,5|C<3>}	C(CC[5]CC)(H)3	111.0353	2.128	3	111.0353	4.528	3	111.0353	4.528	3	110.8133	2.571	12	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CH3)3	C[5](C[5,5]C[3x5]N[5])(N[5]C[5,5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,5]N[5]H)(CH3)3	C[5](C[5,5]C[3x5]N[5])(N[5]C[5,5]C)(CC3)(H){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	C(CC[5]CC)(H)3	109.9067	2.274	3	109.9067	5.171	3	109.9067	5.171	3	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5a]N[5]H)(CH3)3	C[5](C[5,5a]N[5,5a]C[5a])(N[5]B[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,5a]N[5]H)(CH3)3	C[5](C[5,5a]N[5,5a]C[5a])(N[5]B[5]C)(CC3)(H){1|H<1>,3|C<3>}	C(CC[5]CC)(H)3	110.4117	1.679	3	110.4117	2.818	3	110.4117	2.818	3	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]N[5]H)(CH3)3	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,6]N[5]H)(CH3)3	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC3)(H){1|C<4>,1|O<1>,3|C<3>}	C(CC[5]CC)(H)3	109.6983	2.643	3	109.6983	6.985	3	109.6983	6.985	3	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCCH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[5]H)(CCCH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H){2|C<3>,2|C<4>}	C(CC[5]CC)(H)3	109.3250	1.599	2	109.3250	2.558	2	110.0087	1.256	6	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H){1|C<4>,3|C<3>}	C(CC[5]CC)(H)3	110.3505	0.879	4	110.3505	0.773	4	110.0087	1.256	6	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]N[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]N[5]H)(CH3)3	C[5](C[5,6a]C[5,6a]C[6a])(N[5]B[5]C)(CC3)(H){1|H<1>,3|C<3>}	C(CC[5]CC)(H)3	110.8013	1.383	3	110.8013	1.913	3	110.8013	1.913	3	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCCH)(CH3)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CCCH)(CH3)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC3)(H){1|C<3>,1|O<1>}	C(CC[5]CC)(H)3	108.7583	0.554	4	108.7583	0.307	4	108.7583	0.307	4	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]H)(N[5]C[5]S)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]H)(N[5]C[5]S)(CC3)(H){1|H<1>,2|C<3>}	C(CC[5]CC)(H)3	109.3350	1.501	3	109.3350	2.253	3	109.4296	0.883	9	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]O)(N[5]C[5]H)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]O)(N[5]C[5]H)(CC3)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]CC)(H)3	109.4768	0.709	6	109.4768	0.503	6	109.4296	0.883	9	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:S[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]O)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]O)(CC3)(H){1|O<1>,2|H<1>,3|C<3>}	C(CC[5]CC)(H)3	109.4485	3.183	6	109.4485	10.128	6	109.4485	10.128	6	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2H)(CH3)3	C[5](N[5]C[5]C)2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]2H)(CH3)3	C[5](N[5]C[5]C)2(CC3)(H){1|C<3>,1|H<1>,1|O<1>}	C(CC[5]CC)(H)3	110.0040	0.404	3	110.0854	1.174	27	110.0854	1.174	27	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2H)(CH3)3	C[5](N[5]C[5]C)2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]2H)(CH3)3	C[5](N[5]C[5]C)2(CC3)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]CC)(H)3	110.0762	1.205	21	110.0854	1.174	27	110.0854	1.174	27	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5]2H)(CH3)3	C[5](N[5]C[5]C)2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5]2H)(CH3)3	C[5](N[5]C[5]C)2(CC3)(H){1|O<1>,2|C<3>}	C(CC[5]CC)(H)3	110.2313	0.731	3	110.0854	1.174	27	110.0854	1.174	27	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	P[5,5]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]P[5,5]C[5]H)(CH3)3	C[5](P[5,5]P[5,5]C[5])(C[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]P[5,5]C[5]H)(CH3)3	C[5](P[5,5]P[5,5]C[5])(C[5]C[5]C)(CC3)(H){1|C<3>,1|C<4>,2|O<2>}	C(CC[5]CC)(H)3	111.2553	1.750	6	111.2553	3.062	6	111.2553	3.062	6	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]2H)(C[5]C[5]2Y)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]CC)(H)	C(CC[5]2C)(H)3	C(C[5]C[5,6a]2H)(C[5]C[5]2Y)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]CC)(H){2|H<1>,4|C<3>}	C(CC[5]2C)(H)3	109.4317	0.570	4	109.4317	0.325	4	109.4317	0.325	4	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[5,6]C[6]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H)	C(CC[5]C[6]C)(H)3	C(C[5]C[5,6a]C[5]H)(C[6]C[5,6]C[6]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H){2|C<3>,2|C<4>}	C(CC[5]C[6]C)(H)3	109.8670	1.018	2	109.8670	1.037	2	110.0479	0.893	8	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:1:1:1:	C[5]-4:C[6]-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H)	C(CC[5]C[6]C)(H)3	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(H){2|C<3>,2|C<4>}	C(CC[5]C[6]C)(H)3	110.1082	1.012	6	110.1082	1.025	6	110.0479	0.893	8	109.9640	2.176	82	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:3:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(CCO)(H)2	C(C[5]C[5,6a]C[5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H){1|C<4>,3|C<3>}	C(CC[5]CC)(CCO)(H)2	108.9230	0.235	2	108.9230	0.055	2	108.9230	0.055	2	108.9230	0.055	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:4:1:1:	C[5]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2Fe)(CCHH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[5]CC)(H)	C(CC[5]2C)(CCHH)(H)2	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2Fe)(CCHH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CC[5]CC)(H){2|C<3>,2|H<1>}	C(CC[5]2C)(CCHH)(H)2	108.5180	0.245	2	108.5180	0.060	2	108.5180	0.060	2	108.5180	0.060	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:4:3:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]H)(CCCH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(CCHH)(CCO)(H)	C(C[5]C[5,6a]C[5]H)(CCCH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(H){2|C<3>,2|C<4>}	C(CC[5]CC)(CCHH)(CCO)(H)	108.7240	0.000	1	108.7240	0.000	1	108.7240	0.000	1	108.7240	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:1:	4:4:4:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:C[5]-3:C-4:H-1:	C-4:C-4:C-4:H-1:	C(C[5]C[5]2H)(CCCH)(CH3)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(CH3)2(H)	C(C[5]C[5]2H)(CCCH)(CH3)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC3)(H){1|C<3>,1|O<1>}	C(CC[5]CC)(CH3)2(H)	109.0315	0.042	2	109.0315	0.002	2	109.0315	0.002	2	109.0315	0.002	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:N[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]O)(CH3)3	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]O)(CH3)3	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC){1|C<3>,1|C<4>}	C(CC[5]CC)(H)3	109.7932	0.410	6	109.7932	0.168	6	109.7932	0.168	6	110.0819	0.937	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:3:4:2:	4:1:1:1:	C[5]-4:C[6]-4:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[5]O)(C[6]C[6]2H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(OH)	C(CC[5]C[6]C)(H)3	C(C[5]C[5,6a]C[5]O)(C[6]C[6]2H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CC)(OH){2|C<3>,2|C<4>}	C(CC[5]C[6]C)(H)3	110.9480	1.929	2	110.9480	3.721	2	110.9480	3.721	2	110.0819	0.937	8	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:3:1:	4:1:1:1:	C[5,6]-4:C[5]-4:C-4:C-4:	C[5,6a]-3:C-4:C[5]-3:H-1:	C-4:H-1:H-1:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(CC[5,6]CC)(C[5]N[5]O)(H)	C(CC[5,6]C[5]C)(H)3	C(C[5,6]C[5,5,6]C[5,6]H)(C[5]C[5,6a]C[5]H)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(CC[5,6]CC)(C[5]N[5]O)(H){2|C<3>,2|C<4>}	C(CC[5,6]C[5]C)(H)3	109.6707	0.702	4	109.6707	0.493	4	109.6707	0.493	4	109.6707	0.493	4	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[3,5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6a]C[3,5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]O[3])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,6a]C[3,5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]O[3])(CC3)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.0210	1.918	2	109.0210	3.677	2	109.0210	3.677	2	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H){1|C<4>,3|C<3>}	C(CC[5]CC)(H)3	110.7273	2.350	12	110.7800	5.754	15	110.7800	5.754	15	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,6a]C[5])(C[5]C[5,6a]HH)(CC3)(H){4|C<3>}	C(CC[5]CC)(H)3	110.9907	3.136	3	110.7800	5.754	15	110.7800	5.754	15	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]C[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CC3)(H){1|B<4>,1|C<3>,1|N<3>}	C(CC[5]CC)(H)3	110.2800	2.053	6	110.2800	4.215	6	110.1136	3.440	9	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]C[5]H)(CH3)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]C[5]H)(CH3)3	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HH)(CC3)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]CC)(H)3	109.7807	1.724	3	109.7807	2.973	3	110.1136	3.440	9	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:S[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	109.6137	3.045	3	109.4475	9.571	6	109.4475	9.571	6	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,5]-3:S[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,5]S[5]H)(CH3)3	C[5](N[5,5]C[5,5]C[5])(S[5]C[5]OO)(CC3)(H){1|O<1>,2|H<1>,3|C<3>}	C(CC[5]CC)(H)3	109.2813	3.818	3	109.4475	9.571	6	109.4475	9.571	6	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5,6]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]N[5,6]C[5]H)(CH3)3	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]N[5,6]C[5]H)(CH3)3	C[5](N[5,6]N[5,6]C[6])(C[5]C[5]HH)(CC3)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(CC[5]CC)(H)3	110.0153	1.699	3	110.0153	2.885	3	110.0153	2.885	3	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CC3)(H){1|Ru<5>,1|C<4>,2|C<3>}	C(CC[5]CC)(H)3	110.6828	2.541	6	110.6828	6.455	6	111.0851	9.979	15	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]Si[3,5]C)(C[5]N[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]Si[3,5]C)(C[5]N[5]HH)(CC3)(H){1|Si<4>,1|C<4>,1|N<3>}	C(CC[5]CC)(H)3	110.9297	2.525	6	110.9297	6.374	6	111.0851	9.979	15	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	N[5]-3:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]Si[5,5]C)(C[5]N[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]Si[5,5]C)(C[5]N[5]HH)(CC3)(H){1|C<4>,2|N<3>}	C(CC[5]CC)(H)3	112.2007	5.946	3	112.2007	35.353	3	111.0851	9.979	15	110.4754	6.621	50	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	3:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6a]-3:C[3,5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,6a]C[3,5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]O[3])(CC3)(H)	C(CC[5]CC)(CCHH)(H)2	C(C[5]C[5,6a]C[3,5]H)(CCHH)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[3,5]C[3]C[5]O[3])(CC3)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C(CC[5]CC)(CCHH)(H)2	113.5950	0.000	1	113.5950	0.000	1	113.5950	0.000	1	113.5950	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-2:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]O[5])(CH3)3	C[5](C[5]C[5]2H)(N[5]C[5])(O[5]C[5])(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]O[5])(CH3)3	C[5](C[5]C[5]2H)(N[5]C[5])(O[5]C[5])(CC3){1|C<3>,1|C<4>,1|N<3>,2|H<1>,2|O<1>}	C(CC[5]CC)(H)3	109.8780	1.862	3	109.8780	3.465	3	109.8780	3.465	3	109.8780	3.465	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.2763	1.487	12	109.3744	2.097	21	109.3744	2.097	21	109.4546	3.722	38	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5])(CC3)(H){1|C<4>}	C(CC[5]CC)(H)3	109.5051	1.472	9	109.3744	2.097	21	109.3744	2.097	21	109.4546	3.722	38	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)3	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]H)(CH3)3	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC3)(H){1|H<1>,3|C<4>}	C(CC[5]CC)(H)3	109.3360	2.002	3	109.3360	4.009	3	109.4170	3.727	11	109.4546	3.722	38	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CH3)3	C[5](C[5]C[5]CH)(O[5]N[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]H)(CH3)3	C[5](C[5]C[5]CH)(O[5]N[5])(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.2912	2.076	6	109.2912	4.310	6	109.4170	3.727	11	109.4546	3.722	38	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC3)(H){2|C<4>}	C(CC[5]CC)(H)3	109.9160	2.663	2	109.9160	7.091	2	109.4170	3.727	11	109.4546	3.722	38	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:S[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]S[5]H)(CH3)3	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]S[5]H)(CH3)3	C[5](C[5]N[5]HH)(S[5]C[5])(CC3)(H){1|H<1>,1|S<1>}	C(CC[5]CC)(H)3	109.6957	3.345	3	109.6957	11.188	3	109.6957	11.188	3	109.4546	3.722	38	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	P[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]O[5]P[5]H)(CH3)3	C[5](P[5]N[5]CW)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]O[5]P[5]H)(CH3)3	C[5](P[5]N[5]CW)(O[5]C[5])(CC3)(H){1|C<4>}	C(CC[5]CC)(H)3	109.9133	4.194	3	109.9133	17.590	3	109.9133	17.590	3	109.4546	3.722	38	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:1:	4:2:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:H-1:	C-4:S-2:H-1:H-1:	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(SC[6a])(H)2	C(C[5]C[5]O[5]H)(CHHS)(CH3)2	C[5](C[5]O[5]CH)(O[5]C[5])(CC3)(H){2|C<4>}	C(CC[5]CC)(SC[6a])(H)2	109.6520	0.000	1	109.6520	0.000	1	109.6520	0.000	1	109.6520	0.000	1	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5]-4:O[5]-2:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]O[5]O)(CH3)3	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]C[5])(CC3)(OH)	C(CC[5]CC)(H)3	C(C[5]C[5,5]O[5]O)(CH3)3	C[5](C[5,5]C[5,6a]C[5,5]H)(O[5]C[5])(CC3)(OH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(CC[5]CC)(H)3	109.9450	1.402	3	109.9450	1.965	3	109.9450	1.965	3	109.6227	3.071	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	P[5]-4:O[5]-2:C-4:C-2:	C-4:H-1:H-1:H-1:	C(C[5]O[5]P[5]C)(CH3)3	C[5](P[5]C[6a]C[5]H)(O[5]B[5])(CC3)(CC)	C(CC[5]CC)(H)3	C(C[5]O[5]P[5]C)(CH3)3	C[5](P[5]C[6a]C[5]H)(O[5]B[5])(CC3)(CC){5|C<3>}	C(CC[5]CC)(H)3	109.4615	2.009	6	109.4615	4.035	6	109.4615	4.035	6	109.6227	3.071	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:3:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:N-3:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]N)(CH3)3	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]N)(CH3)3	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC){1|H<1>,3|C<3>}	C(CC[5]CC)(H)3	111.3173	2.772	3	111.3173	7.682	3	111.3173	7.682	3	111.3173	7.682	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:2:4:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:O[5]-2:C-4:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]O[5]C)(CH3)3	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5]O[5]C)(CH3)3	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3){1|O<1>,2|H<1>}	C(CC[5]CC)(H)3	110.1460	0.595	3	110.1460	0.354	3	110.1460	0.354	3	110.1460	0.354	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	Ga-4:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2Ga)(CH3)3	C[5](GaO[5]Cl2)(C[5]C[5]C)(C[5]C[5]H)(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5]2Ga)(CH3)3	C[5](GaO[5]Cl2)(C[5]C[5]C)(C[5]C[5]H)(CC3){1|C<4>,1|H<1>}	C(CC[5]CC)(H)3	111.3800	3.958	6	111.3800	15.667	6	111.3800	15.667	6	111.1240	14.352	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	Ga[4]-4:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]Ga[4]C[5]2)(CH3)3	C[5](Ga[4]Cl[4]2Cl)(C[5]C[5]C)(C[5]C[5]H)(CC3)	C(CC[5]CC)(H)3	C(C[5]Ga[4]C[5]2)(CH3)3	C[5](Ga[4]Cl[4]2Cl)(C[5]C[5]C)(C[5]C[5]H)(CC3){1|Ga<4>,1|C<4>,1|H<1>}	C(CC[5]CC)(H)3	110.9213	3.818	6	110.9213	14.578	6	110.9960	15.005	12	111.1240	14.352	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:3:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	Ga[4]-4:C[5]-3:C[5]-3:C-4:	C-4:H-1:H-1:H-1:	C(C[5]Ga[4]C[5]2)(CH3)3	C[5](Ga[4]I[4]2I)(C[5]C[5]C)(C[5]C[5]H)(CC3)	C(CC[5]CC)(H)3	C(C[5]Ga[4]C[5]2)(CH3)3	C[5](Ga[4]I[4]2I)(C[5]C[5]C)(C[5]C[5]H)(CC3){1|Ga<4>,1|C<4>,1|H<1>}	C(CC[5]CC)(H)3	111.0707	4.292	6	111.0707	18.419	6	110.9960	15.005	12	111.1240	14.352	18	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	3:4:1:1:	C[5]-4:C-4:S-4:S-4:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(CCSS)(H)	C(C[6a]C[6a]2)(CC[5]SS)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(CCSS)(H){1|O<1>}	C(C[6a]C[6a]2)(CC[5]SS)(H)2	109.2160	0.431	2	109.2160	0.186	2	109.2160	0.186	2	109.2160	0.186	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[3,5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)2	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)2	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(CC3)(H){2|Cl<1>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	110.4080	2.765	2	110.4080	7.644	2	110.4080	7.644	2	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)3	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]N[5])(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,5]C[5]H)(CH3)3	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5a]N[5])(CC3)(H){1|N<3>,1|O<1>,1|S<2>,4|C<3>}	C(CC[5]CC)(H)3	110.1890	1.386	3	110.1890	1.920	3	110.1890	1.920	3	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CCHH)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,5]N[5]H)(CCHH)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC3)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CC)(H)3	110.0605	4.513	2	110.0605	20.371	2	110.0605	20.371	2	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H){1|F<1>,3|H<1>}	C(CC[5]CC)(H)3	110.0353	2.522	3	109.7335	5.007	6	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC3)(H){2|I<1>}	C(CC[5]CC)(H)3	109.4317	2.425	3	109.7335	5.007	6	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC3)(H){1|C<3>,1|O<1>}	C(CC[5]CC)(H)3	109.9160	2.226	3	109.9160	4.957	3	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5,5]HH)(N[5]C[5,5]H)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5,5]HH)(N[5]C[5,5]H)(CC3)(H){1|C<4>,1|N<3>}	C(CC[5]CC)(H)3	109.1564	2.002	12	109.1564	4.009	12	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]CH)(N[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]CH)(N[5]C[5]C)(CC3)(H){1|Ru<5>,1|C<3>}	C(CC[5]CC)(H)3	110.3253	2.330	6	110.3253	5.427	6	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]HH)(N[5]C[5]H)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]HH)(N[5]C[5]H)(CC3)(H){2|C<3>}	C(CC[5]CC)(H)3	109.1033	3.197	3	109.1033	10.220	3	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC3)(H){2|C<3>}	C(CC[5]CC)(H)3	110.3857	0.649	3	110.3857	0.421	3	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H){1|O<1>}	C(CC[5]CC)(H)3	110.0570	2.271	6	109.9148	4.638	9	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC3)(H){1|S<1>}	C(CC[5]CC)(H)3	109.6303	2.340	3	109.9148	4.638	9	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.4614	1.878	9	109.4614	3.527	9	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Cu)(CC3)(H){1|C<4>}	C(CC[5]CC)(H)3	109.6546	2.043	12	109.6546	4.175	12	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.7588	2.204	12	109.7588	4.859	12	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	110.1902	1.891	6	109.8451	3.702	9	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC3)(H){1|C<4>}	C(CC[5]CC)(H)3	109.1550	2.190	3	109.8451	3.702	9	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.5147	1.594	12	109.5776	2.895	32	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC3)(H){1|C<4>}	C(CC[5]CC)(H)3	109.6152	1.803	20	109.5776	2.895	32	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.8205	2.090	6	110.0038	3.311	30	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC3)(H){1|C<4>}	C(CC[5]CC)(H)3	110.0496	1.793	24	110.0038	3.311	30	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.8301	1.457	30	109.8301	2.122	30	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.4233	2.646	3	109.7315	5.162	6	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Ru)(CC3)(H){1|N<3>}	C(CC[5]CC)(H)3	110.0397	2.370	3	109.7315	5.162	6	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]N[5]H)(CH3)3	C[5](C[5]O[5]HH)(N[5]C[5]Zn)(CC3)(H){1|C<3>}	C(CC[5]CC)(H)3	109.5743	1.789	12	109.5743	3.199	12	109.7380	3.334	194	109.7546	3.385	201	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:C-4:	C[3,5]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)2	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(CC3)(H)	C(CC[5]CC)(CCHH)(H)2	C(C[5]C[3,5]C[5]H)(CCHH)(CH3)2	C[5](C[3,5]C[3]2C[5])(C[5]C[5]C)(CC3)(H){2|Cl<1>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]CC)(CCHH)(H)2	112.0500	0.000	1	112.0500	0.000	1	112.0500	0.000	1	111.2640	1.236	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:3:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5,5]N[5]H)(CCHH)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC3)(H)	C(CC[5]CC)(CCHH)(H)2	C(C[5]C[5,5]N[5]H)(CCHH)(CH3)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC3)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CC)(CCHH)(H)2	110.4780	0.000	1	110.4780	0.000	1	110.4780	0.000	1	111.2640	1.236	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:2:4:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:O[5]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O[5])(CH3)3	C[5](C[5]C[5]2Fe)(C[5]C[5]FF)(O[5]C[5])(CC3)	C(CC[5]CC)(H)3	C(C[5]C[5]2O[5])(CH3)3	C[5](C[5]C[5]2Fe)(C[5]C[5]FF)(O[5]C[5])(CC3){2|F<1>,3|C<4>,3|H<1>}	C(CC[5]CC)(H)3	110.4140	1.520	3	110.4140	2.311	3	110.4140	2.311	3	110.4140	2.311	3	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	3:4:1:1:	C[5]-4:C-4:S-4:S-4:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:H-1:H-1:	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H)	C(C[6a]C[6a]2)(CC[5]SS)(H)2	C(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CCSS)(H){1|O<1>}	C(C[6a]C[6a]2)(CC[5]SS)(H)2	113.8325	0.595	2	113.8325	0.354	2	113.8325	0.354	2	113.8325	0.354	2	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[3x5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HH)(CC3)(H){1|C<3>,2|C<4>,3|H<1>,4|O<2>}	C(CC[5]CC)(H)3	110.6063	3.581	3	110.6063	12.825	3	110.6220	8.750	6	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[3x5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HO)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[3x5]C[5]H)(CH3)3	C[5](C[3x5]C[4x5]C[5,5]C[5])(C[5]C[5,5]HO)(CC3)(H){1|C<3>,2|C<4>,3|H<1>,4|O<2>}	C(CC[5]CC)(H)3	110.6377	3.008	3	110.6377	9.051	3	110.6220	8.750	6	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,5]C[5]H)(CH3)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5,5]C[5]H)(CH3)3	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CC3)(H){1|C<3>,1|O<2>,3|H<1>}	C(CC[5]CC)(H)3	110.1195	2.607	15	110.1195	6.798	15	110.1195	6.798	15	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O)	C(CC[5]CC)(H)3	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(O){1|N<3>,2|C<3>,2|H<1>}	C(CC[5]CC)(H)3	111.5110	4.331	3	111.5110	18.758	3	111.5110	18.758	3	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CC)(H)3	110.1093	2.876	4	109.0110	4.612	10	109.7287	3.127	28	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|O<1>,2|C<4>}	C(CC[5]CC)(H)3	107.7215	1.330	2	109.0110	4.612	10	109.7287	3.127	28	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){2|C<4>,2|H<1>}	C(CC[5]CC)(H)3	108.5575	1.408	4	109.0110	4.612	10	109.7287	3.127	28	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,5]HH)2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5,5]HH)2(CC3)(H){2|S<2>}	C(CC[5]CC)(H)3	110.2070	1.616	3	110.2070	2.612	3	109.7287	3.127	28	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|O<2>,3|H<1>}	C(CC[5]CC)(H)3	110.2337	1.813	3	110.2337	3.288	3	109.7287	3.127	28	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]HH)2(CC3)(H)	C(CC[5]CC)(H)3	C(C[5]C[5]2H)(CH3)3	C[5](C[5]C[5]HH)2(CC3)(H){1|C<3>,1|O<2>,2|H<1>}	C(CC[5]CC)(H)3	110.0810	1.447	12	110.0810	2.094	12	109.7287	3.127	28	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O)	C(CC[5]CC)(H)3	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(O){2|H<1>,3|C<3>}	C(CC[5]CC)(H)3	111.9533	4.357	3	111.9533	18.987	3	111.9533	18.987	3	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:1:1:1:	C[5]-4:C[5]-4:C-4:C-4:	N[5]-4:C[5]-4:C-4:H-1:	C-4:H-1:H-1:H-1:	C(C[5]C[5]N[5]H)2(CH3)2	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H)	C(CC[5]2C)(H)3	C(C[5]C[5]N[5]H)2(CH3)2	C[5](N[5]C[5]FeH)(C[5]C[5]HH)(CC[5]CC)(H){1|C<4>,3|H<1>}	C(CC[5]2C)(H)3	109.5220	3.084	16	109.5220	9.512	16	109.5220	9.512	16	110.0095	6.687	71	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CC)(CCHH)(H)2	111.4890	0.757	2	113.3202	2.981	5	113.3202	2.981	5	113.3202	2.981	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){1|O<1>,2|C<4>}	C(CC[5]CC)(CCHH)(H)2	114.8140	0.000	1	113.3202	2.981	5	113.3202	2.981	5	113.3202	2.981	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:1:	4:4:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:H-1:H-1:	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(CCHH)(H)2	C(C[5]C[5]2H)(CCHH)(CH3)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC3)(H){2|C<4>,2|H<1>}	C(CC[5]CC)(CCHH)(H)2	114.4045	0.247	2	113.3202	2.981	5	113.3202	2.981	5	113.3202	2.981	5	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH)	C(CC[5]CC)(H)3	C(C[5]C[5,6]C[5]O)(CH3)3	C[5](C[5,6]C[6,6]O[5]O[6])(C[5]C[5]CC)(CC3)(OH){1|N<3>,2|C<3>,2|H<1>}	C(CC[5]CC)(H)3	112.1687	5.290	3	112.1687	27.988	3	112.1687	27.988	3	111.4113	12.748	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH)	C(CC[5]CC)(H)3	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC3)(OH){1|C<3>,2|H<1>}	C(CC[5]CC)(H)3	110.5667	1.858	3	110.5667	3.452	3	111.0327	8.685	6	111.4113	12.748	9	112.8107	8.224	6202	112.9200	8.491	6833
490	474	490	0:SP3_SP3_SP3	C	C[5]	C	4:4:4:4:	4:4:4:2:	4:1:1:1:	C[5]-4:C-4:C-4:C-4:	C[5]-4:C[5]-4:C-4:O-2:	C-4:H-1:H-1:H-1:	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH)	C(CC[5]CC)(H)3	C(C[5]C[5]2O)(CH3)3	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC3)(OH){2|H<1>,3|C<3>}	C(CC[5]CC)(H)3	111.4987	4.196	3	111.4987	17.609	3	111.0327	8.685	6	111.4113	12.748	9	112.8107	8.224	6202	112.9200	8.491	6833