474	542	830	0:SP3_SP-NON_SP2	C[5]	N[5]	F	3:3:1:1:	3:4:3:	4:	N[5]-3:N[5]-3:F-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:	C[5](N[5]C[6a]C[5])2(F)(H)	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O)	F(C[5]N[5]2H)	C[5](N[5]C[6a]C[5])2(F)(H){2|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]FH)(C[5]C[5]O){1|O<1>,2|F<1>,3|C<3>}	F(C[5]N[5]2H)	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	111.5990	2.194	6	111.5990	2.194	6
474	542	830	0:SP3_SP-NON_SP2	C[5]	N[5]	F	3:3:1:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:F-1:F-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(F)2	N[5](C[5]C[5,6a]FF)(C[5]C[5,6a]O)(CBr2C)	F(C[5]C[5,6a]N[5]F)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(F)2{1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]FF)(C[5]C[5,6a]O)(CBr2C){2|C<3>}	F(C[5]C[5,6a]N[5]F)	111.3905	0.551	2	111.3905	0.303	2	111.3905	0.303	2	111.3905	0.303	2	111.5990	2.194	6	111.5990	2.194	6
474	542	830	0:SP3_SP-NON_SP2	C[5]	N[5]	F	3:3:2:1:	4:3:3:	4:	C[5,6a]-3:N[5]-3:C-2:F-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(F)	N[5](C[5]C[5,6a]CF)(C[5]C[5,6a]O)(C[6a]C[6a]2)	F(C[5]C[5,6a]N[5]C)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CN)(F){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]CF)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	F(C[5]C[5,6a]N[5]C)	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	111.0530	0.000	1	111.5990	2.194	6	111.5990	2.194	6
474	542	830	0:SP3_SP-NON_SP2	C[5]	N[5]	F	4:3:1:1:	4:4:3:	4:	C[5,6]-4:N[5]-3:F-1:F-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5]-4:	C[5](C[5,6]O[5,6]O[6]C)(N[5]C[5,6]C[6a])(F)2	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]FF)(C[6a]C[6a]2)	F(C[5]C[5,6]N[5]F)	C[5](C[5,6]O[5,6]O[6]C)(N[5]C[5,6]C[6a])(F)2{1|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]FF)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	F(C[5]C[5,6]N[5]F)	113.1920	0.515	2	113.1920	0.265	2	113.1920	0.265	2	113.1920	0.265	2	111.5990	2.194	6	111.5990	2.194	6
474	542	830	0:SP3_SP-NON_SP3	C[5,5]	N[5,5]	F	4:3:4:1:	4:2:2:	4:	C[5]-4:N[5,5]-3:C[5]-4:F-1:	C[5,5]-4:O[5]-2:O[5]-2:	C[5,5]-4:	C[5,5](C[5]C[6a]C[5]H)(N[5,5]O[5]2)(C[5]C[5]HH)(F)	N[5,5](C[5,5]C[5]2F)(O[5]C[5])2	F(C[5,5]N[5,5]C[5]2)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]O[5]2)(C[5]C[5]HH)(F){1|C<2>,1|H<1>,4|C<3>}	N[5,5](C[5,5]C[5]2F)(O[5]C[5])2{1|C<2>,3|C<3>,4|H<1>}	F(C[5,5]N[5,5]C[5]2)	104.9530	0.000	1	105.2495	0.176	2	105.2495	0.176	2	105.2495	0.176	2	105.2495	0.176	2	108.6823	17.262	4
474	542	830	0:SP3_SP-NON_SP3	C[5,5]	N[5,5]	F	4:3:4:1:	4:2:2:	4:	C[5]-4:N[5,5]-3:C[5]-4:F-1:	C[5,5]-4:O[5]-2:O[5]-2:	C[5,5]-4:	C[5,5](C[5]C[6a]C[5]H)(N[5,5]O[5]2)(C[5]C[5]HH)(F)	N[5,5](C[5,5]C[5]2F)(O[5]C[5])2	F(C[5,5]N[5,5]C[5]2)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]O[5]2)(C[5]C[5]HH)(F){1|H<1>,5|C<3>}	N[5,5](C[5,5]C[5]2F)(O[5]C[5])2{4|C<3>,4|H<1>}	F(C[5,5]N[5,5]C[5]2)	105.5460	0.000	1	105.2495	0.176	2	105.2495	0.176	2	105.2495	0.176	2	105.2495	0.176	2	108.6823	17.262	4
474	542	830	0:SP3_SP-NON_SP3	C[5]	N[5]	F	3:3:1:1:	4:4:4:	4:	N[5]-3:N[5]-3:F-1:F-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:	C[5](N[5]C[5]C)2(F)2	N[5](C[5]C[5]HH)(C[5]N[5]FF)(CH3)	F(C[5]N[5]2F)	C[5](N[5]C[5]C)2(F)2{4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]FF)(CH3){1|C<4>,2|H<1>}	F(C[5]N[5]2F)	112.1150	2.116	2	112.1150	4.476	2	112.1150	4.476	2	112.1150	4.476	2	112.1150	4.476	2	108.6823	17.262	4
474	542	856	0:SP3_SP2_SP2	C[5,6,6]	N[5,6]	N[6]	3:4:3:3:	4:3:3:	4:4:3:	N[5,6]-3:C[6,6]-4:C[5]-3:N[6]-3:	C[5,6,6]-4:C[5,6a]-3:C[6]-3:	C[5,6,6]-4:C[6]-4:C-3:	C[5,6,6](N[5,6]C[5,6a]C[6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6]C[6]C)	N[5,6](C[5,6,6]C[6,6]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)	N[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)(CCO)	C[5,6,6](N[5,6]C[5,6a]C[6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6]C[6]C){1|O<1>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6,6]C[6,6]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O){1|O<1>,3|C<3>,3|H<1>,4|C<4>}	N[6](C[5,6,6]C[6,6]N[5,6]C[5])(C[6]C[6]HH)(CCO){1|O<1>,2|H<1>,3|C<3>,3|C<4>}	110.8850	0.000	2	110.8850	0.000	2	110.8850	0.000	2	110.8850	0.000	2	110.8850	0.000	2	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6,6]	N[5]	N[6,6]	4:3:3:3:	4:3:1:	4:3:3:	C[5,6]-4:N[6,6]-3:C[6]-3:N[5]-3:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6]-4:C[6,6a]-3:C[6]-3:	C[5,6,6](C[5,6]C[6a]C[6]O[5])(N[6,6]C[6,6a]C[6])(C[6]N[6]O)(N[5]C[5]H)	N[5](C[5,6,6]C[5,6]N[6,6]C[6])(C[5]O[5]S)(H)	N[6,6](C[5,6,6]C[5,6]C[6]N[5])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)	C[5,6,6](C[5,6]C[6a]C[6]O[5])(N[6,6]C[6,6a]C[6])(C[6]N[6]O)(N[5]C[5]H){1|H<1>,1|O<1>,1|O<2>,1|S<1>,2|C<4>,4|C<3>}	N[5](C[5,6,6]C[5,6]N[6,6]C[6])(C[5]O[5]S)(H){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	N[6,6](C[5,6,6]C[5,6]C[6]N[5])(C[6,6a]C[6,6a]C[6a])(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	109.2130	0.000	1	109.2130	0.000	1	109.2130	0.000	1	109.2130	0.000	1	109.2130	0.000	1	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:3:2:	4:3:2:	4:3:4:	C[5a,6]-3:N[5]-3:N[6]-3:S[5]-2:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5])	N[5](C[5,6]C[5a,6]N[6]S[5])(C[6a]C[6a]2)(N[5]C[5])	N[6](C[5,6]C[5a,6]N[5]S[5])(C[6]N[6]H)(CCHH)	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5]){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	N[5](C[5,6]C[5a,6]N[6]S[5])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,6|C<3>}	N[6](C[5,6]C[5a,6]N[5]S[5])(C[6]N[6]H)(CCHH){1|N<2>,4|C<3>}	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	111.2020	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:3:3:	4:3:3:	4:3:3:	C[5,6]-3:N[5]-3:N[6]-3:C[6a]-3:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[6a]-3:C[6]-3:	C[5,6](C[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])(C[6a]C[6a]2)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O)	N[6](C[5,6]C[5,6]C[6a]N[5])(C[6a]C[6a]2)(C[6]N[6]O)	C[5,6](C[5,6]C[5]C[6])(N[5]C[6a]C[5])(N[6]C[6a]C[6])(C[6a]C[6a]2){1|N<3>,2|H<1>,3|O<1>,7|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[6a]C[6a]2)(C[5]C[5]O){1|O<1>,2|H<1>,7|C<3>}	N[6](C[5,6]C[5,6]C[6a]N[5])(C[6a]C[6a]2)(C[6]N[6]O){2|H<1>,9|C<3>}	111.3515	0.272	2	111.3515	0.074	2	111.3515	0.074	2	111.3515	0.074	2	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	3:3:3:3:	4:3:4:	3:4:3:	N[6]-3:C[5]-3:C[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[6,6a]-3:C[5,6]-4:C-3:	C[5,6](N[6]C[6,6a]C)(C[5]N[5]O)(C[6]C[6]H)(N[5]C[5]C)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(CHO)	C[5,6](N[6]C[6,6a]C)(C[5]N[5]O)(C[6]C[6]H)(N[5]C[5]C){1|C<4>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N[5])(CHO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	112.1770	0.000	1	112.1770	0.000	1	112.1770	0.000	1	112.1770	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:1:	3:4:1:	3:4:4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:H-1:	C[6,6a]-3:C[5,6]-4:S-4:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(N[6]C[6,6a]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(H)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(N[6]C[6,6a]S)(H){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(H){1|H<1>,1|S<4>,2|C<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){2|C<4>,2|H<1>,4|C<3>}	110.1830	0.000	1	110.1830	0.000	1	110.1830	0.000	1	110.1830	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:1:	3:4:3:	3:4:4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C-3:	C[6,6a]-3:C[5,6]-4:S-4:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(COO)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(COO){1|H<1>,1|S<4>,2|C<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){1|H<1>,2|C<4>,5|C<3>}	111.2550	0.000	1	111.2550	0.000	1	111.2550	0.000	1	111.2550	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:2:1:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[6]-2:H-1:	C[5,6](C[5,6]N[5,6]N[5]H)(N[5]C[5]C)(N[6]N[6]H)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5,6]N[5]H)(N[6]C[5,6])(H)	C[5,6](C[5,6]N[5,6]N[5]H)(N[5]C[5]C)(N[6]N[6]H)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(N[6]C[5,6])(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>,2|N<3>}	114.6650	0.000	1	114.6650	0.000	1	114.6650	0.000	1	114.6650	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C[5,6a]-3:C-4:	C[5,6]-4:C[6,6a]-3:H-1:	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H)	N[5](C[5,6]C[5,6,6]N[6]H)(C[5,6a]C[5,6a]C[6a])(CH3)	N[6](C[5,6]C[5,6,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(H)	C[5,6](C[5,6,6]C[5,6a]C[6,6]C[6])(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H){2|C<4>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5,6,6]N[6]H)(C[5,6a]C[5,6a]C[6a])(CH3){2|C<4>,2|H<1>,3|C<3>}	N[6](C[5,6]C[5,6,6]N[5]H)(C[6,6a]C[6,6a]C[6a])(H){1|H<1>,3|C<4>,4|C<3>}	113.4645	1.603	2	113.4645	2.570	2	113.4645	2.570	2	113.4645	2.570	2	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:4:4:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>,3|N<3>}	115.5080	0.000	1	115.5080	0.000	1	115.5080	0.000	1	115.5080	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	3:4:4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[6,6a]-3:C[5,6]-4:C-4:	C[5,6](C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(N[6]C[6,6a]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6]C[6a]C)(C[6a]C[6a]2)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(CC[6a]HH)	C[5,6](C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(N[6]C[6,6a]C)(H){1|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6]C[6a]C)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(CC[6a]HH){2|C<4>,3|C<3>,3|H<1>}	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	112.2810	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(CHO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(CHO){2|C<4>,2|H<1>,5|N<3>}	111.6790	0.000	1	111.6790	0.000	1	111.6790	0.000	1	111.6790	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:3:3:	4:3:2:	4:4:3:	C[5]-4:N[5]-3:N[6]-3:C[6]-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[6]-4:C[6a]-3:	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(N[6]C[6a]C[6])(C[6]C[6,6a]O)	N[5](C[5,6]C[5]C[6]N[6])(C[6a]C[6a]2)(N[5]C[5])	N[6](C[5,6]C[5]C[6]N[5])(C[6]C[6,6a]HH)(C[6a]C[6a]2)	C[5,6](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(N[6]C[6a]C[6])(C[6]C[6,6a]O){2|H<1>,9|C<3>}	N[5](C[5,6]C[5]C[6]N[6])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|O<1>,3|H<1>,6|C<3>}	N[6](C[5,6]C[5]C[6]N[5])(C[6]C[6,6a]HH)(C[6a]C[6a]2){1|N<2>,1|O<1>,3|H<1>,7|C<3>}	112.8600	0.000	1	112.8600	0.000	1	112.8600	0.000	1	112.8600	0.000	1	112.4186	2.529	13	112.0266	2.858	16
474	542	856	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	N[6]	3:3:4:2:	4:4:3:	4:3:3:	N[5,6]-3:N[6]-3:C[6,6]-4:O[5]-2:	C[5,6,6]-4:C[6]-4:C[5]-3:	C[5,6,6]-4:C[6a]-3:C[6]-3:	C[5,6,6](N[5,6]C[5]C[6])(N[6]C[6a]C[6])(C[6,6]C[6]2C)(O[5]C[5])	N[5,6](C[5,6,6]C[6,6]N[6]O[5])(C[6]C[6]HH)(C[5]C[5]O)	N[6](C[5,6,6]C[6,6]N[5,6]O[5])(C[6a]C[6a]2)(C[6]C[6]O)	C[5,6,6](N[5,6]C[5]C[6])(N[6]C[6a]C[6])(C[6,6]C[6]2C)(O[5]C[5]){2|C<4>,2|O<1>,3|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[6,6]N[6]O[5])(C[6]C[6]HH)(C[5]C[5]O){3|C<3>,3|C<4>,3|H<1>}	N[6](C[5,6,6]C[6,6]N[5,6]O[5])(C[6a]C[6a]2)(C[6]C[6]O){3|H<1>,4|C<3>,5|C<4>}	109.3530	0.000	1	109.3530	0.000	1	109.3530	0.000	1	109.3530	0.000	1	109.3530	0.000	1	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6,6]	N[5]	N[6]	4:3:3:2:	4:3:1:	4:3:4:	C[5,6,6]-4:N[5]-3:N[6]-3:O[6]-2:	C[5,6,6]-4:C[5]-3:H-1:	C[5,6,6]-4:C[6]-3:C-4:	C[5,6,6](C[5,6,6]C[6]N[5]O[6])(N[5]C[5]H)(N[6]C[6]C)(O[6]C[6])	N[5](C[5,6,6]C[5,6,6]N[6]O[6])(C[5]N[5]O)(H)	N[6](C[5,6,6]C[5,6,6]N[5]O[6])(C[6]N[6]O)(CH3)	C[5,6,6](C[5,6,6]C[6]N[5]O[6])(N[5]C[5]H)(N[6]C[6]C)(O[6]C[6]){1|C<4>,1|N<3>,3|H<1>,3|O<1>}	N[5](C[5,6,6]C[5,6,6]N[6]O[6])(C[5]N[5]O)(H){1|H<1>,1|O<2>,2|C<3>,2|C<4>}	N[6](C[5,6,6]C[5,6,6]N[5]O[6])(C[6]N[6]O)(CH3){1|H<1>,1|N<3>,1|O<2>,2|C<3>,2|C<4>}	113.6635	0.452	2	113.6635	0.204	2	113.6635	0.204	2	113.6635	0.204	2	113.6635	0.204	2	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	3:3:3:3:	4:3:4:	4:3:1:	C[5]-3:C[6]-3:N[5]-3:N[6]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[6]-3:H-1:	C[5,6](C[5]N[5]O)(C[6]N[6]O)(N[5]C[5]C)(N[6]N[6]H)	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]C)(H)	C[5,6](C[5]N[5]O)(C[6]N[6]O)(N[5]C[5]C)(N[6]N[6]H){1|C<3>,1|O<1>,3|C<4>}	N[5](C[5,6]C[5]C[6]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,2|N<3>,2|O<1>}	N[6](C[5,6]C[5]C[6]N[5])(N[6]C[6]C)(H){1|C<3>,1|C<4>,2|N<3>,3|O<1>}	110.9630	0.000	1	110.9630	0.000	1	110.9630	0.000	1	110.9630	0.000	1	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	3:4:4:	3:4:1:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(H)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(H){1|H<1>,3|C<4>,4|C<3>}	114.8020	0.000	1	114.8020	0.000	1	114.8020	0.000	1	114.8020	0.000	1	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	3:4:4:	4:3:4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6,6]-3:S-4:	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(N[6]N[6,6]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(N[6]N[6,6]S)(H){2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	111.6510	0.000	1	111.6510	0.000	1	111.6510	0.000	1	111.6510	0.000	1	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:1:	4:4:3:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:C[6]-4:N-3:	C[5,6](C[5,6]N[5]N[6]H)(N[5]C[5]H)(N[6]C[6]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(H)	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[5]C[5]H)(N[6]C[6]N)(H){1|C<4>,1|O<1>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(H){1|C<4>,1|H<1>,3|N<3>}	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO){1|C<3>,2|N<3>,4|H<1>}	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:3:	4:4:3:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[6]-4:N-3:	C[5,6](C[5,6]N[5]N[6]H)(N[5]C[5]N)(N[6]C[6]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(NOO)	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[5]C[5]N)(N[6]C[6]N)(H){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(NOO){1|C<4>,2|H<1>,2|N<3>}	N[6](C[5,6]C[5,6]N[5]H)(C[6]C[6]HH)(NOO){1|C<3>,3|H<1>,3|N<3>}	113.6210	0.000	1	113.6210	0.000	1	113.6210	0.000	1	113.6210	0.000	1	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5,6]-3:H-1:	C[5,6](C[5,6]N[5]N[6]H)(N[6]N[5,6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]N[5,6]H)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	112.0710	0.921	2	112.0710	0.848	2	112.0710	0.848	2	112.0710	0.848	2	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(CHO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(CHO){2|C<4>,2|H<1>,5|N<3>}	111.0883	1.646	4	110.9051	2.136	7	110.8745	2.676	15	111.1528	3.289	43	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(CHO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(CHO){2|C<4>,2|H<1>,5|N<3>}	110.6610	1.479	3	110.9051	2.136	7	110.8745	2.676	15	111.1528	3.289	43	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(CNO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<3>,1|C<4>,2|H<1>,4|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(CNO){2|C<4>,2|H<1>,5|N<3>}	110.8476	1.876	8	110.8476	3.518	8	110.8745	2.676	15	111.1528	3.289	43	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	111.5540	2.184	2	111.3020	3.662	28	111.3020	3.662	28	111.1528	3.289	43	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	111.2826	1.939	26	111.3020	3.662	28	111.3020	3.662	28	111.1528	3.289	43	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:4:	4:4:4:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|N<3>,3|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>,3|N<3>}	113.4990	0.000	1	113.4990	0.000	1	113.4990	0.000	1	113.4990	0.000	1	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[6a]-3:N[6]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5,6]-3:H-1:	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]N[5,6]H)(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5,6]C[5,6]C[5])(H)	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]N[5,6]H)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5,6]C[5,6]C[5])(H){1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,4|C<3>}	115.2250	0.757	2	115.2250	0.572	2	115.2250	0.572	2	111.8945	15.034	4	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:3:3:	4:3:4:	4:3:1:	C[5,6]-4:N[6]-3:C[6a]-3:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5a,6]-3:H-1:	C[5,6](C[5,6]C[6a]N[5]N[6])(N[6]N[5a,6]H)(C[6a]C[6a]2)(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5a,6]C[5a,6]C[5a])(H)	C[5,6](C[5,6]C[6a]N[5]N[6])(N[6]N[5a,6]H)(C[6a]C[6a]2)(N[5]C[5]C){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|H<1>,1|N<2>,1|N<3>,3|C<3>}	N[6](C[5,6]C[5,6]C[6a]N[5])(N[5a,6]C[5a,6]C[5a])(H){1|C<4>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,5|C<3>}	108.5640	0.402	2	108.5640	0.161	2	108.5640	0.161	2	111.8945	15.034	4	111.4169	3.893	55	111.4587	3.942	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	3:4:4:	3:4:1:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(H)	C[5,6](C[5,6]C[5,6a]C[5,6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]H)(H){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3){2|C<4>,2|H<1>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(H){1|H<1>,3|C<4>,4|C<3>}	113.1550	0.000	1	113.1550	0.000	1	113.1550	0.000	1	113.1550	0.000	1	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	3:4:4:	3:4:4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[6,6a]-3:C[5,6]-4:S-4:	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]C)(N[6]C[6,6a]S)(H){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CH3){1|H<1>,1|S<4>,2|C<4>,3|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[5]H)(SC[6a]OO){1|H<1>,3|C<4>,4|C<3>}	106.7930	0.000	1	106.7930	0.000	1	106.7930	0.000	1	106.7930	0.000	1	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	3:4:4:	4:3:4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:N[6,6]-3:S-4:	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(N[6]N[6,6]S)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO)	C[5,6](C[5,6]C[5,6a]O[6]C)(N[5]C[5,6a]C)(N[6]N[6,6]S)(H){2|C<3>,2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]N[6]H)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<2>,1|S<4>,2|C<3>}	N[6](C[5,6]C[5,6]N[5]H)(N[6,6]C[6,6]C[6])(SC[6a]OO){1|O<2>,3|C<3>,3|C<4>,3|H<1>}	111.1613	1.461	3	111.1613	2.135	3	111.1613	2.135	3	111.1613	2.135	3	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:2:1:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[6]-2:H-1:	C[5,6](C[5,6]N[5,6]N[5]H)(N[5]C[5]C)(N[6]N[6]H)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	N[6](C[5,6]C[5,6]N[5]H)(N[6]C[5,6])(H)	C[5,6](C[5,6]N[5,6]N[5]H)(N[5]C[5]C)(N[6]N[6]H)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(N[6]C[5,6])(H){1|C<3>,1|C<4>,1|H<1>,1|S<2>,2|N<3>}	115.5350	0.000	1	115.5350	0.000	1	115.5350	0.000	1	115.5350	0.000	1	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:3:1:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N[5,6]-3:H-1:	C[5,6](C[5,6]N[5]N[6]H)(N[6]N[5,6]H)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H)	C[5,6](C[5,6]N[5]N[6]H)(N[6]N[5,6]H)(N[5]C[5]C)(H){1|C<4>,1|O<1>,2|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3){1|C<4>,1|N<2>,1|N<3>,2|H<1>}	N[6](C[5,6]C[5,6]N[5]H)(N[5,6]C[5,6]C[5])(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,1|S<2>,2|C<4>}	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:4:4:	C[5,6]-4:N[5]-3:N[6]-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5,6]-4:C[6]-4:S-4:	C[5,6](C[5,6]C[6a]C[6]N[5])(N[5]C[6a]C[5])(N[6]C[6]S)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[6a]C[6a]2)(C[5]N[5]HH)	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO)	C[5,6](C[5,6]C[6a]C[6]N[5])(N[5]C[6a]C[5])(N[6]C[6]S)(H){1|N<3>,5|C<3>,6|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[6a]C[6a]2)(C[5]N[5]HH){1|S<4>,2|C<4>,2|H<1>,4|C<3>}	N[6](C[5,6]C[5,6]N[5]H)(C[6]N[6]HH)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	112.8080	0.000	1	112.8080	0.000	1	112.8080	0.000	1	112.9010	0.017	2	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:3:4:	4:4:4:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|C<3>,1|H<1>,1|N<3>,3|C<4>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]C)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>,3|N<3>}	112.9940	0.000	1	112.9940	0.000	1	112.9940	0.000	1	112.9010	0.017	2	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){1|C<3>,2|C<4>,2|H<1>,2|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	110.5220	0.376	2	111.4222	2.118	48	111.4222	2.118	48	111.4222	2.118	48	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:3:	4:4:3:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:N-3:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO)	N[6](C[5,6]C[5,6]N[5]H)2(NOO)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]N)(N[5]C[5]N)(H){2|C<4>,2|H<1>,3|N<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]N[5]H)(NOO){1|C<4>,2|H<1>,5|N<3>}	N[6](C[5,6]C[5,6]N[5]H)2(NOO){2|C<4>,2|H<1>,5|N<3>}	111.4613	1.473	46	111.4222	2.118	48	111.4222	2.118	48	111.4222	2.118	48	111.4748	2.625	58	111.4748	2.625	58
474	542	856	0:SP3_SP3_SP3	C[5,6]	N[5]	N[6]	4:3:3:1:	4:4:4:	4:4:4:	C[5,6]-4:N[6]-3:N[5]-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH)	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH)	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6]C)(N[5]C[5]C)(H){1|N<3>,3|C<4>,3|H<1>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]HH)(CC[6a]HH){1|H<1>,1|N<3>,3|C<4>}	N[6](C[5,6]C[5,6]N[5]H)2(CC[6a]HH){1|C<3>,2|H<1>,3|C<4>,3|N<3>}	111.2160	0.000	1	111.2160	0.000	1	111.2160	0.000	1	111.2160	0.000	1	111.4748	2.625	58	111.4748	2.625	58
474	542	856	6:SP3_SP2_SP2	C[5,6,6]	N[5,6,6]	N[6]	3:4:3:3:	4:3:3:	4:3:1:	N[5,6,6]-3:C[5,6]-4:C[6]-3:N[6]-3:	C[5,6,6]-4:C[5,6]-3:C[6,6]-3:	C[5,6,6]-4:C[6]-3:H-1:	C[5,6,6](N[5,6,6]C[5,6]C[6,6])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[6]C[6]H)	N[5,6,6](C[5,6,6]C[5,6]C[6]N[6])(C[5,6]C[5]C[6])(C[6,6]C[6]2)	N[6](C[5,6,6]N[5,6,6]C[5,6]C[6])(C[6]C[6]O)(H)	C[5,6,6](N[5,6,6]C[5,6]C[6,6])(C[5,6]C[5]C[6]H)(C[6]C[6]H)(N[6]C[6]H){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,6,6](C[5,6,6]C[5,6]C[6]N[6])(C[5,6]C[5]C[6])(C[6,6]C[6]2){6|C<3>,7|H<1>}	N[6](C[5,6,6]N[5,6,6]C[5,6]C[6])(C[6]C[6]O)(H){1|C<4>,2|H<1>,6|C<3>}	107.2140	0.000	1	107.2140	0.000	1	107.2140	0.000	1	107.2140	0.000	1	107.2140	0.000	1	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:3:3:	4:3:3:	4:3:1:	N[5,6]-3:C[5]-3:C[6a]-3:N[6]-3:	C[5,6]-4:C[5,6a]-3:C[6,6a]-3:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])	N[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6,6a]O)(H)	C[5,6](N[5,6]C[5,6a]C[6,6a])(C[5]C[5,6a]C)(C[6a]C[6a]2)(N[6]C[6]H){1|O<1>,2|H<1>,6|C<3>}	N[5,6](C[5,6]C[6a]C[5]N[6])(C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a]){3|H<1>,8|C<3>}	N[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6,6a]O)(H){7|C<3>}	108.9320	0.000	1	108.9320	0.000	1	108.9320	0.000	1	108.9320	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:4:1:	4:3:4:	3:4:1:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(H){1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(H){2|H<1>,3|C<3>,3|C<4>}	109.2100	0.000	1	109.2100	0.000	1	109.2100	0.000	1	109.2100	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:4:1:	4:3:4:	3:4:4:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:C-4:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]C)(C[5]S[5]CC)(H)	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(CCHH)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]C)(C[5]S[5]CC)(H){1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC){2|C<3>,3|C<4>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(CCHH){1|Br<1>,1|S<2>,3|C<3>,3|C<4>}	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	115.1680	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:4:4:	3:4:4:	3:4:4:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-4:C-4:	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6,6a]C)(C[5]C[5]HH)(CH3)	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5]N[6]C)(C[5]C[5]CH)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]N[5,6]C[5]C)(CC[6a]HH)	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6,6a]C)(C[5]C[5]HH)(CH3){1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5]N[6]C)(C[5]C[5]CH){1|C<4>,3|C<3>,5|H<1>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]N[5,6]C[5]C)(CC[6a]HH){2|C<4>,3|C<3>,3|H<1>}	107.9940	0.000	1	107.9940	0.000	1	107.9940	0.000	1	107.9940	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:3:4:4:	4:3:4:	3:4:1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(CH3)	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6,6a]O)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(CH3){1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6,6a]O)(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H){2|H<1>,3|C<3>,3|C<4>}	109.8020	0.000	1	109.8020	0.000	1	109.8020	0.000	1	109.8020	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:1:	3:4:3:	4:3:3:	N[5,6]-3:C[5]-4:N[6]-3:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6]-3:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(N[6]C[6a]C[6])(H)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6]H)(C[6]C[6]O)	N[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]O)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(N[6]C[6a]C[6])(H){1|C<4>,2|O<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]N[6]H)(C[6]C[6]O){4|C<3>,5|C<4>}	N[6](C[5,6]N[5,6]C[5]H)(C[6a]C[6a]2)(C[6]C[6]O){5|C<3>,6|C<4>}	112.8740	0.000	1	112.8740	0.000	1	112.8740	0.000	1	112.8740	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:3:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:N[6]-3:C-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-2:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO)	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O)	N[6](C[5,6]N[5,6]C[5]C)(N[6]C[6])(H)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO){1|C<3>,2|H<1>,3|O<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O){1|N<2>,3|H<1>,3|O<1>}	N[6](C[5,6]N[5,6]C[5]C)(N[6]C[6])(H){1|C<3>,1|C<4>,1|O<1>,1|S<4>,2|H<1>}	110.9170	0.000	1	110.9170	0.000	1	110.9170	0.000	1	110.9170	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:4:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-3:H-1:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CH3)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]C)(C[5]C[5]HH)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O)(H)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(N[6]C[6]H)(CH3){1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]C)(C[5]C[5]HH){3|C<3>,6|H<1>}	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6,6a]O)(H){2|C<3>,2|C<4>,2|H<1>}	108.3835	0.134	2	108.3835	0.018	2	108.3835	0.018	2	108.3835	0.018	2	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:3:4:	4:4:3:	4:4:3:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-4:C-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3)	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|C<4>,1|O<1>,6|H<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,6|H<1>}	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|C<4>,4|H<1>}	107.0700	0.000	1	107.0700	0.000	1	107.0700	0.000	1	107.0700	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	4:3:3:1:	3:4:3:	4:3:4:	C[5,6]-4:N[5,6]-3:N[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6]C[5,6]C[6]H)(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]C[5,6]O)	N[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6,6a]O)(CC[5a]HH)	C[5,6](C[5,6]C[5,6]C[6]H)(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H){1|C<4>,2|O<1>,3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]C[5,6]O){3|C<3>,3|C<4>,3|H<1>}	N[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6,6a]O)(CC[5a]HH){1|H<1>,2|C<4>,3|C<3>}	109.9450	0.000	1	109.9450	0.000	1	109.9450	0.000	1	109.9450	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	4:3:3:3:	4:4:3:	4:3:3:	C[3x5,6]-4:N[5,6]-3:N[6]-3:C-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[6a]-3:C[6]-3:	C[5,6](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5,6]C[5]C[6])(N[6]C[6a]C[6])(CCH)	N[5,6](C[5,6]C[3x5,6]N[6]C)(C[5]C[5,5,6]HH)(C[6]N[6]O)	N[6](C[5,6]C[3x5,6]N[5,6]C)(C[6a]C[6a]2)(C[6]N[6]O)	C[5,6](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5,6]C[5]C[6])(N[6]C[6a]C[6])(CCH){1|N<3>,2|C<4>,2|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[3x5,6]N[6]C)(C[5]C[5,5,6]HH)(C[6]N[6]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	N[6](C[5,6]C[3x5,6]N[5,6]C)(C[6a]C[6a]2)(C[6]N[6]O){1|O<2>,2|C<4>,2|H<1>,5|C<3>}	107.6390	0.000	1	107.6390	0.000	1	107.6390	0.000	1	107.6390	0.000	1	109.6932	5.447	12	109.5025	5.466	13
474	542	856	6:SP3_SP2_SP3	C[5,3x6]	N[5,6,6]	N[6,6]	3:4:3:3:	4:3:4:	4:4:3:	N[5,6,6]-3:C[6,6]-4:C[5]-3:N[6,6]-3:	C[5,3x6]-4:C[5,6a]-3:C[6,6]-4:	C[5,3x6]-4:C[6]-4:C[6]-3:	C[5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6,6]C[6]2)	N[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[6]2O)	N[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(C[6]C[6]HH)(C[6]C[6]O)	C[5,3x6](N[5,6,6]C[5,6a]C[6,6])(C[6,6]C[6]2C)(C[5]C[5,6a]O)(N[6,6]C[6]2){1|O<1>,1|O<2>,2|C<3>,3|C<4>,6|H<1>}	N[5,6,6](C[5,3x6]C[6,6]N[6,6]C[5])(C[5,6a]C[5,6a]C[6a])(C[6,6]C[6]2O){1|O<1>,3|C<3>,4|C<4>,5|H<1>}	N[6,6](C[5,3x6]N[5,6,6]C[6,6]C[5])(C[6]C[6]HH)(C[6]C[6]O){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,5,3x6]	N[5,3x6]	N[6]	4:3:2:3:	4:4:3:	4:4:1:	C[5,6,6]-4:N[5,3x6]-3:O[5,5]-2:N[6]-3:	C[5,5,3x6]-4:C[6,6]-4:C[5,6]-3:	C[5,5,3x6]-4:C[6]-4:H-1:	C[5,5,3x6](C[5,6,6]C[6,6a]C[5,6]H)(N[5,3x6]C[5,6]C[6,6])(O[5,5]C[5,5,6])(N[6]C[6]H)	N[5,3x6](C[5,5,3x6]C[5,6,6]O[5,5]N[6])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,5,6]O)	N[6](C[5,5,3x6]C[5,6,6]N[5,3x6]O[5,5])(C[6]C[6]CH)(H)	C[5,5,3x6](C[5,6,6]C[6,6a]C[5,6]H)(N[5,3x6]C[5,6]C[6,6])(O[5,5]C[5,5,6])(N[6]C[6]H){1|O<1>,2|C<4>,3|C<3>,4|H<1>}	N[5,3x6](C[5,5,3x6]C[5,6,6]O[5,5]N[6])(C[6,6]C[6,6a]C[6]H)(C[5,6]C[5,5,6]O){2|C<4>,3|H<1>,4|C<3>}	N[6](C[5,5,3x6]C[5,6,6]N[5,3x6]O[5,5])(C[6]C[6]CH)(H){2|H<1>,3|C<3>,3|C<4>}	113.2120	0.000	1	113.2120	0.000	1	113.2120	0.000	1	113.2120	0.000	1	113.2120	0.000	1	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:3:1:	3:4:3:	3:4:1:	C[5,6a]-3:N[5,6]-3:N[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6,6a]H)(H)	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[5,6]H)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6,6a]H)(H){1|H<1>,1|O<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O){2|H<1>,5|C<3>}	N[6](C[6,6a]C[6,6a,6a]C[6a])(C[5,6]C[5,6a]N[5,6]H)(H){1|H<1>,6|C<3>}	108.8240	0.000	1	108.8240	0.000	1	108.8240	0.000	1	108.8240	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:3:1:	3:4:3:	4:3:4:	C[5,6a]-3:N[5,6]-3:N[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-3:	C[5,6]-4:C[6]-3:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H){1|H<1>,2|O<1>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O){1|C<4>,1|H<1>,5|C<3>}	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6,6a]O)(CC[6a]HH){5|C<3>}	109.9610	0.000	1	109.9610	0.000	1	109.9610	0.000	1	109.9610	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:3:1:	4:3:4:	4:4:4:	C[5,6a]-3:N[5,6]-3:N[6]-3:H-1:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C[6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(N[6]C[6]C)(H)	N[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)(C[6]C[6]HH)	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6]HH)(CCHH)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(N[6]C[6]C)(H){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]O)(C[6]C[6]HH){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	N[6](C[5,6]C[5,6a]N[5,6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	108.1060	0.000	1	108.1060	0.000	1	108.1060	0.000	1	108.1060	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:4:1:	3:4:4:	4:4:3:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-4:C[6a]-3:	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6a]C[6])(C[5]C[5]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[5]HH)	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]HH)(C[6a]C[6a]2)	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6a]C[6])(C[5]C[5]HH)(H){4|C<3>,6|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[5]HH){1|C<4>,3|C<3>,5|H<1>}	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]HH)(C[6a]C[6a]2){2|C<4>,4|C<3>,4|H<1>}	108.6850	0.000	1	108.8375	0.047	2	108.8375	0.047	2	108.8375	0.047	2	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:4:1:	3:4:4:	4:4:3:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-4:C[6a]-3:	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6a]C[6])(C[5]C[5]HH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[5]HH)	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]HH)(C[6a]C[6a]2)	C[5,6](N[5,6]C[6,6a]C[5])(N[6]C[6a]C[6])(C[5]C[5]HH)(H){4|C<3>,6|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[5]HH){1|C<4>,3|C<3>,5|H<1>}	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]HH)(C[6a]C[6a]2){2|H<1>,4|C<3>,4|C<4>}	108.9900	0.000	1	108.8375	0.047	2	108.8375	0.047	2	108.8375	0.047	2	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:4:1:	4:3:4:	3:4:1:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(H)	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]CH)(H){1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(H){2|H<1>,3|C<3>,3|C<4>}	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	108.5460	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:4:1:	4:4:4:	3:4:1:	N[5,6]-3:N[6]-3:C[5]-4:H-1:	C[5,6]-4:C[6]-4:C[5]-4:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(H)	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(H){2|C<3>,6|H<1>}	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]HH)(C[5]C[5]HH){2|C<3>,5|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]H)(H){1|Br<1>,2|C<3>,2|H<1>,3|C<4>}	110.9110	0.000	1	110.9110	0.000	1	110.9110	0.000	1	110.9110	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:3:4:3:	4:4:3:	4:4:1:	N[5,6]-3:C[6a]-3:C[5]-4:N[6]-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(N[6]C[6]H)	N[5,6](C[5,6]C[6a]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O)	N[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH)(H)	C[5,6](N[5,6]C[5]C[6])(C[6a]C[6a]2)(C[5]C[5]HH)(N[6]C[6]H){1|C<4>,1|O<1>,2|C<3>,8|H<1>}	N[5,6](C[5,6]C[6a]C[5]N[6])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,2|C<3>,7|H<1>}	N[6](C[5,6]N[5,6]C[6a]C[5])(C[6]C[6]HH)(H){2|C<4>,3|C<3>,4|H<1>}	111.7340	0.000	1	111.7340	0.000	1	111.7340	0.000	1	111.7340	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:4:3:1:	3:4:4:	4:3:3:	N[5,6]-3:C[5]-4:N[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-3:N-3:	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(N[6]C[6]N)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[6a]C[5]H)	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]O)(NCH)	C[5,6](N[5,6]C[6,6a]C[5])(C[5]C[5]HH)(N[6]C[6]N)(H){1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]N[6]H)(C[5]C[6a]C[5]H){1|N<3>,5|C<3>,5|H<1>}	N[6](C[5,6]N[5,6]C[5]H)(C[6]C[6,6a]O)(NCH){2|C<3>,2|C<4>,2|H<1>}	108.6735	0.284	2	108.6735	0.080	2	108.6735	0.080	2	108.6735	0.080	2	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	3:4:3:4:	4:4:3:	4:4:3:	N[5,6]-3:C[5]-4:N[6]-3:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C[6]-4:C-3:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3)	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O)	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(N[6]C[6]C)(CH3){1|C<4>,1|O<1>,6|H<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|C<4>,4|H<1>}	N[6](C[5,6]N[5,6]C[5]C)(C[6]C[6]HH)(CCO){1|C<3>,2|H<1>,4|C<4>}	107.8160	0.000	1	107.8160	0.000	1	107.8160	0.000	1	107.8160	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	4:3:3:1:	3:4:4:	4:4:4:	C[5,6]-4:N[5,6]-3:N[6]-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5,6]-4:C[6]-4:C-4:	C[5,6](C[5,6]N[5,6]N[6]H)(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]N[5,6]HH)	N[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6,6a]HH)(CHHN)	C[5,6](C[5,6]N[5,6]N[6]H)(N[5,6]C[6,6a]C[5])(N[6]C[6]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]N[6]H)(C[5]N[5,6]HH){1|N<3>,2|C<3>,2|H<1>,3|C<4>}	N[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6,6a]HH)(CHHN){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	111.4000	0.000	1	111.4000	0.000	1	111.4000	0.000	1	111.4000	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP2_SP3	C[5,6]	N[5,6]	N[6]	4:3:3:1:	4:4:4:	4:3:4:	C[5,6]-4:N[5,6]-3:N[6]-3:H-1:	C[5,6]-4:C[6]-4:C[5]-4:	C[5,6]-4:C[6,6a]-3:C-4:	C[5,6](C[5,6]N[5,6]N[6]H)(N[5,6]C[5]C[6])(N[6]C[6,6a]C)(H)	N[5,6](C[5,6]C[5,6]N[6]H)(C[6]C[6,6a]HH)(C[5]N[5,6]HH)	N[6](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(CHHN)	C[5,6](C[5,6]N[5,6]N[6]H)(N[5,6]C[5]C[6])(N[6]C[6,6a]C)(H){2|C<4>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6]N[6]H)(C[6]C[6,6a]HH)(C[5]N[5,6]HH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[6](C[5,6]C[5,6]N[5,6]H)(C[6,6a]C[6,6a]C[6a])(CHHN){2|C<3>,2|C<4>,2|H<1>,2|N<3>}	109.3680	0.000	1	109.3680	0.000	1	109.3680	0.000	1	109.3680	0.000	1	109.3606	1.591	13	109.7049	2.419	15
474	542	856	6:SP3_SP3_SP3	C[5,6,6]	N[5,6]	N[6,6]	4:3:3:1:	4:3:4:	4:4:1:	C[5,6]-4:N[5,6]-3:N[6,6]-3:H-1:	C[5,6,6]-4:C[5,6a]-3:C[6]-4:	C[5,6,6]-4:C[6,6]-4:H-1:	C[5,6,6](C[5,6]C[5,6a]C[6]H)(N[5,6]C[5,6a]C[6])(N[6,6]C[6,6]H)(H)	N[5,6](C[5,6,6]C[5,6]N[6,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CH)	N[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6,6]C[6]2H)(H)	C[5,6,6](C[5,6]C[5,6a]C[6]H)(N[5,6]C[5,6a]C[6])(N[6,6]C[6,6]H)(H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6,6]C[5,6]N[6,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]CH){1|C<2>,1|C<4>,3|C<3>,4|H<1>}	N[6,6](C[5,6,6]C[5,6]N[5,6]H)(C[6,6]C[6]2H)(H){1|C<2>,1|C<4>,3|C<3>,3|H<1>}	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	115.3880	0.000	1	110.9240	39.855	2
474	542	856	6:SP3_SP3_SP3	C[5,6]	N[5,6]	N[6]	3:3:4:4:	4:4:3:	3:4:1:	N[5,6]-3:N[6]-3:C[5]-4:C-4:	C[5,6]-4:C[6]-4:C[5]-3:	C[6,6a]-3:C[5,6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(CH3)	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O)	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H)	C[5,6](N[5,6]C[5]C[6])(N[6]C[6,6a]H)(C[5]C[5]HH)(CH3){1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O){2|C<3>,5|H<1>}	N[6](C[6,6a]C[6,6a]C[6a])(C[5,6]N[5,6]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	106.4600	0.000	1	106.4600	0.000	1	106.4600	0.000	1	106.4600	0.000	1	106.4600	0.000	1	110.9240	39.855	2
474	542	863	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:4:1:	4:3:4:	4:	C[5,6a]-3:N[5]-3:C-4:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(O)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5]C)	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>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5]C)	110.0660	0.000	1	110.0660	0.000	1	110.0660	0.000	1	110.0660	0.000	1	109.6555	0.337	2	109.6555	0.337	2
474	542	863	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:3:1:	4:3:4:	4:	C[5]-4:N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]C)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5]C)	109.2450	0.000	1	109.2450	0.000	1	109.2450	0.000	1	109.2450	0.000	1	109.6555	0.337	2	109.6555	0.337	2
474	542	863	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:1:1:	4:4:4:	4:	C[5]-4:N[5]-3:H-1:O-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)(O)	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	O(C[5]C[5]N[5]H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(H)(O){2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	O(C[5]C[5]N[5]H)	108.9870	0.000	1	108.9870	0.000	1	108.9870	0.000	1	108.9870	0.000	1	108.9870	0.000	1	108.9870	0.000	1
474	542	880	0:SP3_SP2_SP3	C[5]	N[5]	Si	3:4:4:1:	4:3:4:	4:4:4:4:	N[5]-3:C[5]-4:Si-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C-4:C-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]FF)(SiC3)(H)	N[5](C[5]C[5]SiH)(C[6a]C[6a]2)(C[5]C[5]HH)	Si(C[5]C[5]N[5]H)(CH3)3	C[5](N[5]C[6a]C[5])(C[5]C[5]FF)(SiC3)(H){1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5]SiH)(C[6a]C[6a]2)(C[5]C[5]HH){1|C<4>,2|C<3>,2|F<1>,3|H<1>}	Si(C[5]C[5]N[5]H)(CH3)3	113.0120	0.000	1	113.0120	0.000	1	113.0120	0.000	1	113.0120	0.000	1	112.9098	5.881	4	112.9098	5.881	4
474	542	880	0:SP3_SP2_SP3	C[5]	N[5]	Si	4:3:4:1:	3:4:3:	4:3:4:4:	C[5]-4:N[5]-3:Si-4:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C-4:C-4:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(SiC[6a]CC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(COO)	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(SiC[6a]CC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]SiH)(COO){2|H<1>,3|C<3>}	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)2	112.1540	0.000	1	112.1540	0.000	1	112.1540	0.000	1	112.1540	0.000	1	112.9098	5.881	4	112.9098	5.881	4
474	542	880	0:SP3_SP2_SP3	C[5]	N[5]	Si	4:3:4:1:	4:4:3:	4:3:3:3:	C[5]-4:N[5]-3:Si-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:C[6a]-3:	C[5](C[5]C[5]HH)(N[5]C[5]C)(SiC[6a]3)(H)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(CCH)	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(SiC[6a]3)(H){4|H<1>}	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(CCH){4|H<1>}	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	116.1390	0.000	1	116.1390	0.000	1	116.1390	0.000	1	116.1390	0.000	1	112.9098	5.881	4	112.9098	5.881	4
474	542	880	0:SP3_SP2_SP3	C[5]	N[5]	Si	4:4:3:1:	4:4:3:	4:3:3:2:	C[5]-4:Si-4:N[5]-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5](C[5]C[5]HH)(SiC[6a]2O)(N[5]C[5]C)(H)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO)	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(SiC[6a]2O)(N[5]C[5]C)(H){4|H<1>}	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(COO){4|H<1>}	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	110.3340	0.000	1	112.9098	5.881	4	112.9098	5.881	4
474	542	880	0:SP3_SP3_SP3	C[5,5,6]	N[5,5]	Si	3:4:3:4:	4:4:3:	4:4:4:4:	N[5,5]-3:C[5,6]-4:C[5,6]-3:Si-4:	C[5,5,6]-4:C[5,5,6]-4:N-3:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3)	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2C)(NHS)	Si(C[5,5,6]C[5,6]2N[5,5])(CH3)3	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3){1|C<4>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2C)(NHS){1|C<3>,6|H<1>}	Si(C[5,5,6]C[5,6]2N[5,5])(CH3)3	115.3270	0.000	3	115.3270	0.000	3	115.5882	0.128	5	115.5882	0.128	5	115.5882	0.128	5	114.2512	3.418	15
474	542	880	0:SP3_SP3_SP3	C[5,5,6]	N[5,5]	Si	3:4:3:4:	4:4:3:	4:4:4:4:	N[5,5]-3:C[5,6]-4:C[5,6]-3:Si-4:	C[5,5,6]-4:C[5,5,6]-4:N-3:	C[5,5,6]-4:C-4:C-4:C-4:	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3)	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2H)(NHS)	Si(C[5,5,6]C[5,6]2N[5,5])(CH3)3	C[5,5,6](N[5,5]C[5,5,6]N)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]C)(SiC3){5|H<1>}	N[5,5](C[5,5,6]C[5,6]2Si)(C[5,5,6]C[5,6]2H)(NHS){1|C<3>,6|H<1>}	Si(C[5,5,6]C[5,6]2N[5,5])(CH3)3	115.9800	0.000	2	115.9800	0.000	2	115.5882	0.128	5	115.5882	0.128	5	115.5882	0.128	5	114.2512	3.418	15
474	542	880	0:SP3_SP3_SP3	C[5,6]	N[5,6]	Si	3:4:3:4:	4:4:3:	4:4:4:4:	N[5,6]-3:C[6]-4:C[5]-3:Si-4:	C[5,6]-4:C[5,6]-4:N-3:	C[5,6]-4:C-4:C-4:C-4:	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]HH)(C[5]C[5]C)(SiC3)	N[5,6](C[5,6]C[5]C[6]Si)(C[5,6]C[5]C[6]H)(NHS)	Si(C[5,6]N[5,6]C[5]C[6])(CH3)3	C[5,6](N[5,6]C[5,6]N)(C[6]C[6]HH)(C[5]C[5]C)(SiC3){1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]Si)(C[5,6]C[5]C[6]H)(NHS){1|C<3>,1|C<4>,6|H<1>}	Si(C[5,6]N[5,6]C[5]C[6])(CH3)3	113.6825	0.327	6	113.6825	0.107	6	113.6825	0.107	6	113.6825	0.107	6	113.6825	0.107	6	114.2512	3.418	15
474	542	880	0:SP3_SP3_SP3	C[5]	N[5]	Si	3:4:4:1:	4:3:4:	4:3:1:1:	N[5]-3:C[5]-4:Si-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:N-3:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2N)(H)	N[5](C[5]C[5]SiH)(C[6a]C[6a]2)(C[5]C[5]CC)	Si(C[5]C[5]N[5]H)(NCC)(Cl)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiCl2N)(H){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5]SiH)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5]H)(NCC)(Cl)2	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	113.4330	11.085	4	114.2512	3.418	15
474	542	880	0:SP3_SP3_SP3	C[5]	N[5]	Si	3:4:4:1:	4:3:4:	4:4:1:1:	N[5]-3:C[5]-4:Si-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:Cl-1:Cl-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]Cl2)(H)	N[5](C[5]C[5]SiH)(C[6a]C[6a]2)(C[5]C[5]CC)	Si(C[5]C[5]N[5]H)(C[5]C[5]2C)(Cl)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(SiC[5]Cl2)(H){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5]SiH)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5]N[5]H)(C[5]C[5]2C)(Cl)2	110.0270	0.000	1	110.0270	0.000	1	110.0270	0.000	1	110.0270	0.000	1	113.4330	11.085	4	114.2512	3.418	15
474	542	880	0:SP3_SP3_SP3	C[5]	N[5]	Si	4:3:4:1:	4:3:4:	4:4:4:4:	C[5,6]-4:N[5]-3:Si-4:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:Si-4:Si-4:Si-4:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiSi3)(H)	N[5](C[5]C[5,6]SiH)(C[6a]C[6a]2)(C[5]C[5]CC)	Si(C[5]C[5,6]N[5]H)(SiC3)3	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(SiSi3)(H){2|C<3>,4|C<4>,6|H<1>}	N[5](C[5]C[5,6]SiH)(C[6a]C[6a]2)(C[5]C[5]CC){2|C<3>,2|H<1>,4|C<4>}	Si(C[5]C[5,6]N[5]H)(SiC3)3	117.8100	0.000	1	117.8100	0.000	1	117.8100	0.000	1	117.8100	0.000	1	113.4330	11.085	4	114.2512	3.418	15
474	542	880	0:SP3_SP3_SP3	C[5]	N[5]	Si	4:4:3:1:	4:4:1:	4:3:3:4:	C[5]-4:Si-4:N[5]-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:C[6a]-3:C-4:	C[5](C[5]C[5]HH)(SiC[6a]2C)(N[5]C[5]H)(H)	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(H)	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(CH3)	C[5](C[5]C[5]HH)(SiC[6a]2C)(N[5]C[5]H)(H){4|H<1>}	N[5](C[5]C[5]SiH)(C[5]C[5]HH)(H){4|H<1>}	Si(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(CH3)	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	113.4330	11.085	4	114.2512	3.418	15
474	542	887	0:SP3_SP2_SP3	C[5,5]	N[5]	S	4:4:3:3:	4:2:1:	4:4:1:	C[5,5]-4:S[5]-4:N[5]-3:S-3:	C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:C-4:O-1:	C[5,5](C[5,5]C[6a]C[5]N[5])(S[5]N[5]OO)(N[5]N[5]H)(SCO)	N[5](C[5,5]C[5,5]S[5]S)(N[5]N[5])(H)	S(C[5,5]C[5,5]N[5]S[5])(CH3)(O)	C[5,5](C[5,5]C[6a]C[5]N[5])(S[5]N[5]OO)(N[5]N[5]H)(SCO){1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5]S[5]S)(N[5]N[5])(H){1|N<2>,2|C<3>,2|O<1>}	S(C[5,5]C[5,5]N[5]S[5])(CH3)(O)	112.3870	0.000	1	112.3870	0.000	1	112.3870	0.000	1	112.3870	0.000	1	112.3870	0.000	1	112.3870	0.000	1
474	542	891	0:SP3_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:2:	4:3:2:	4:3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5]-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5])	S[5](C[5,5]N[5]2S[5])(C[5]C[5]C)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2{1|O<1>,6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	S[5](C[5,5]N[5]2S[5])(C[5]C[5]C){1|N<2>,1|O<1>,3|C<3>}	114.6090	0.000	1	114.6090	0.000	1	113.6840	0.664	3	113.6840	0.664	3	113.3417	0.911	4	113.3417	0.911	4
474	542	891	0:SP3_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:2:	4:3:2:	4:3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5]-3:	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5])	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5])	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2{6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,2|H<1>,5|C<3>}	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5]){1|N<2>,5|C<3>}	113.2215	0.210	2	113.2215	0.044	2	113.6840	0.664	3	113.6840	0.664	3	113.3417	0.911	4	113.3417	0.911	4
474	542	891	0:SP3_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:2:	4:3:3:	4:3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2{1|O<1>,6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|H<1>,5|C<3>}	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5]){6|C<3>}	112.3150	0.000	1	112.3150	0.000	1	112.3150	0.000	1	112.3150	0.000	1	113.3417	0.911	4	113.3417	0.911	4
474	542	891	0:SP3_SP2_SP3	C[3x5,6]	N[5]	S[5,5]	4:3:2:3:	4:3:3:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:N[5]-3:	C[3x5,6]-4:C[6a]-3:C[5]-3:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5])	N[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[6a]C[6a]2)(C[5]C[5]O)	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]N[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5]){1|C<4>,1|N<3>,2|H<1>,3|O<1>,4|C<3>}	N[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[6a]C[6a]2)(C[5]C[5]O){3|C<4>,4|C<3>,4|H<1>}	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]N[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	119.9220	0.000	1	119.9220	0.000	1	119.9220	0.000	1	119.9220	0.000	1	119.9220	0.000	1	115.6377	13.879	3
474	542	891	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	S[5]	3:3:2:2:	4:3:4:	4:3:	N[5,6]-3:N[5,6]-3:O[5]-2:S[5]-2:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:C[5]-3:	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5])	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[5]C[6a]N[5])(C[6]C[6]HH)	S[5](C[5,5,6]N[5,6]2O[5])(C[5]C[5]C)	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[5]C[6a]N[5])(C[6]C[6]HH){1|C<4>,2|H<1>,4|C<3>}	S[5](C[5,5,6]N[5,6]2O[5])(C[5]C[5]C){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	113.8300	0.000	1	113.8300	0.000	1	113.8300	0.000	1	113.8300	0.000	1	113.8300	0.000	1	115.6377	13.879	3
474	542	891	0:SP3_SP2_SP3	C[5,5]	N[5]	S[5]	4:3:3:2:	4:4:4:	4:3:	C[5,5]-4:C[6a]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5,5]-4:C-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5,6a])	N[5](C[5,5]C[5,5]C[6a]S[5])(C[5,5]C[5,5]C[5]C)(CH3)	S[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5,5]H)(C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5,6a]){1|C<4>,2|H<1>,7|C<3>}	N[5](C[5,5]C[5,5]C[6a]S[5])(C[5,5]C[5,5]C[5]C)(CH3){1|H<1>,1|O<1>,1|O<2>,6|C<3>}	S[5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a]){2|H<1>,3|C<4>,4|C<3>}	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	113.1610	0.000	1	115.6377	13.879	3
474	542	891	5:SP3_SP2_SP2	C[5,5,6]	N[5,6]	S[5]	3:3:2:2:	4:4:3:	4:3:	N[5,6]-3:N[5,6]-3:O[5]-2:S[5]-2:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:C[5]-3:	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5])	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[6]C[6]HH)(C[5]C[5]O)	S[5](C[5,5,6]N[5,6]2O[5])(C[5]C[5]C)	C[5,5,6](N[5,6]C[5]C[6])2(O[5]N[5])(S[5]C[5]){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,5,6]N[5,6]O[5]S[5])(C[6]C[6]HH)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	S[5](C[5,5,6]N[5,6]2O[5])(C[5]C[5]C){1|C<3>,1|N<2>,1|O<1>,2|C<4>}	105.6390	0.000	1	105.6390	0.000	1	105.6390	0.000	1	105.6390	0.000	1	105.6390	0.000	1	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,5]	N[5,5]	S[5]	3:3:2:4:	4:3:4:	4:3:	N[5,5]-3:C[6a]-3:S[5]-2:C[5]-4:	C[5,5]-4:C[5,6a]-3:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH)	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH){5|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H){4|H<1>,7|C<3>}	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,5|C<3>}	106.0270	0.000	1	106.0270	0.000	1	106.0270	0.000	1	106.0270	0.000	1	106.9382	0.430	4	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,5]	N[5,5]	S[5]	4:3:2:1:	3:4:4:	4:3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH){2|H<1>,5|C<3>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,2|C<4>,4|C<3>}	107.0750	0.122	2	107.0750	0.015	2	107.0750	0.015	2	107.2420	0.091	3	106.9382	0.430	4	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,5]	N[5,5]	S[5]	4:3:2:1:	3:4:4:	4:3:	C[5,6]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH)	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|O<2>,3|H<1>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	107.5760	0.000	1	107.5760	0.000	1	107.5760	0.000	1	107.2420	0.091	3	106.9382	0.430	4	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,5]	N[5]	S[5]	3:2:4:3:	3:4:4:	3:4:	N[5]-3:S[5]-2:C[5]-4:C[5]-3:	C[5,6a]-3:C[5,5]-4:C-4:	C[5,6a]-3:C[5,5]-4:	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5])	C[5,5](N[5]C[5,6a]C)(S[5]C[5,6a])(C[5]C[5]CC)(C[5]N[5]C){1|N<2>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2S[5])(CCHH){1|C<4>,1|H<1>,1|N<3>,5|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2N[5]){1|H<1>,1|N<3>,2|C<4>,5|C<3>}	105.4860	0.000	1	105.4860	0.000	1	105.4860	0.000	1	105.4860	0.000	1	103.9340	2.572	5	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:2:	4:3:2:	4:3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5]-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5])	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5])	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2{1|O<1>,6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5]){2|H<1>,6|C<3>}	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5]){6|C<3>}	102.1740	0.000	1	102.1740	0.000	1	102.7997	0.296	3	102.7997	0.296	3	103.9340	2.572	5	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:2:	4:3:2:	4:3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:N[5]-2:	C[5,5]-4:C[5]-3:	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5])	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5])	C[5,5](N[5]C[6a]N[5])2(S[5]C[5])2{6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(N[5]C[5]){1|N<2>,2|H<1>,5|C<3>}	S[5](C[5,5]N[5]2S[5])(C[5]C[6a]N[5]){1|N<2>,5|C<3>}	103.1125	0.071	2	103.1125	0.005	2	102.7997	0.296	3	102.7997	0.296	3	103.9340	2.572	5	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,5]	N[5]	S[5]	3:3:2:2:	4:3:3:	4:3:	N[5]-3:N[5]-3:S[5]-2:S[5]-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:C[5]-3:	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O)	S[5](C[5,5]N[5]2S[5])(C[5]C[5]C)	C[5,5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(S[5]C[5])2{1|O<1>,6|C<3>}	N[5](C[5,5]N[5]S[5]2)(C[6a]C[6a]2)(C[5]C[5]O){1|N<2>,2|H<1>,5|C<3>}	S[5](C[5,5]N[5]2S[5])(C[5]C[5]C){1|N<2>,1|O<1>,3|C<3>}	105.7850	0.000	1	105.7850	0.000	1	105.7850	0.000	1	105.7850	0.000	1	103.9340	2.572	5	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5,6]	S[5]	3:3:2:3:	4:3:2:	4:3:	C[6,6a]-3:N[5,6]-3:S[5]-2:C-3:	C[5,6]-4:C[6]-3:N[5]-2:	C[5,6]-4:C[5]-3:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO)	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]N[6]C)(N[5]C[5])	S[5](C[5,6]C[6,6a]N[5,6]C)(C[5]N[5]N)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]N[6]C)(N[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	S[5](C[5,6]C[6,6a]N[5,6]C)(C[5]N[5]N){3|C<3>}	102.0300	0.000	1	102.0300	0.000	1	102.0300	0.000	1	102.0300	0.000	1	102.0300	0.000	1	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5]	S[5]	3:2:2:3:	3:4:4:	3:4:	N[5]-3:O[6]-2:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6a]-3:C[5,6]-4:	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	104.9050	0.000	1	104.9050	0.000	1	104.9050	0.000	1	104.9050	0.000	1	102.0405	2.460	12	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5]	S[5]	3:2:4:4:	3:4:1:	3:4:	N[5]-3:S[5]-2:C[6]-4:C[6]-4:	C[5,6a]-3:C[5,6]-4:H-1:	C[5,6a]-3:C[5,6]-4:	C[5,6](N[5]C[5,6a]H)(S[5]C[5,6a])(C[6]C[6]HH)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5])	C[5,6](N[5]C[5,6a]H)(S[5]C[5,6a])(C[6]C[6]HH)2{1|C<4>,2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2S[5])(H){2|C<3>,2|C<4>,5|H<1>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]2N[5]){2|C<3>,2|C<4>,6|H<1>}	103.0320	0.494	2	103.0320	0.244	2	103.0320	0.244	2	103.0320	0.244	2	102.0405	2.460	12	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5]	S[5]	3:3:3:2:	4:3:2:	4:3:	C[5a,6]-3:N[5]-3:N[6]-3:S[5]-2:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:C[5]-3:	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5])	N[5](C[5,6]C[5a,6]N[6]S[5])(C[6a]C[6a]2)(N[5]C[5])	S[5](C[5,6]C[5a,6]N[5]N[6])(C[5]C[6a]N[5])	C[5,6](C[5a,6]C[5a,6]C[5a])(N[5]C[6a]N[5])(N[6]C[6]C)(S[5]C[5]){1|N<3>,2|H<1>,2|N<2>,3|C<3>}	N[5](C[5,6]C[5a,6]N[6]S[5])(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|H<1>,6|C<3>}	S[5](C[5,6]C[5a,6]N[5]N[6])(C[5]C[6a]N[5]){1|C<4>,6|C<3>}	101.4120	0.000	1	101.4120	0.000	1	101.4120	0.000	1	101.4120	0.000	1	102.0405	2.460	12	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5]	S[5]	3:4:3:2:	4:2:3:	4:3:	C[6]-3:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:N[5]-2:C-3:	C[5,6]-4:C[5]-3:	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6,6]H)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5]){1|N<3>,2|C<4>,2|H<1>}	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<4>,2|C<3>,3|H<1>}	102.0240	0.000	1	102.0240	0.000	1	102.0240	0.000	1	102.0240	0.000	1	102.0405	2.460	12	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5]	S[5]	4:4:3:2:	4:2:3:	4:3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:N[5]-2:C-3:	C[5,6]-4:C[5]-3:	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6]CH)(C[6]C[6]HH)(N[5]N[5]C)(S[5]C[5]){1|C<4>,1|N<3>,4|H<1>}	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,3|C<4>,3|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<3>,3|C<4>,3|H<1>}	100.6459	1.541	4	100.6459	2.374	4	101.4401	2.288	7	101.4401	2.288	7	102.0405	2.460	12	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5]	S[5]	4:4:3:2:	4:2:3:	4:3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:N[5]-2:C-3:	C[5,6]-4:C[5]-3:	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5]){1|N<3>,1|S<2>,2|C<3>,2|H<1>}	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,2|C<4>,4|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<3>,2|C<4>,4|H<1>}	103.0860	0.000	1	102.4990	0.361	3	101.4401	2.288	7	101.4401	2.288	7	102.0405	2.460	12	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5,6]	N[5]	S[5]	4:4:3:2:	4:2:3:	4:3:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:N[5]-2:C-3:	C[5,6]-4:C[5]-3:	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO)	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N)	C[5,6](C[6]C[6]HH)2(N[5]N[5]C)(S[5]C[5]){1|N<3>,2|C<4>,3|H<1>}	N[5](C[5,6]C[6]2S[5])(N[5]C[5])(CCO){1|N<3>,2|C<4>,4|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]N[5]N){1|C<3>,2|C<4>,4|H<1>}	102.2055	0.452	2	102.4990	0.361	3	101.4401	2.288	7	101.4401	2.288	7	102.0405	2.460	12	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:3:	4:2:3:	4:3:	N[5]-3:S[5]-2:C-4:C-3:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH){1|N<3>}	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	102.6350	0.000	1	102.6350	0.000	1	102.6350	0.000	1	102.6350	0.000	1	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:4:	3:4:1:	3:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5](N[5]C[5,6a]H)(S[5]C[5,6a])(CCHH)(CH3){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)(H){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){2|C<3>,2|H<1>}	103.0510	0.000	1	103.0510	0.000	1	103.0510	0.000	1	103.0510	0.000	1	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:4:	3:4:3:	3:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5,6a]-3:C[5]-4:B-3:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(CH3)2	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)(BC[6a]2)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC)	C[5](N[5]C[5,6a]B)(S[5]C[5,6a])(CH3)2{2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CC)(BC[6a]2){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CC){1|B<3>,1|H<1>,2|C<3>}	102.8990	0.000	1	102.8990	0.000	1	102.8990	0.000	1	102.8990	0.000	1	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:4:	4:2:3:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CH3){1|N<3>}	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	102.9190	0.000	1	102.9190	0.000	1	102.2077	1.962	3	102.2077	1.962	3	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:4:	4:2:3:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CCHN)(CH3){1|N<3>}	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	103.1100	0.000	1	103.1100	0.000	1	102.2077	1.962	3	102.2077	1.962	3	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:2:4:4:	4:2:3:	4:3:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O)	S[5](C[5]N[5]CC)(C[5]N[5]N)	C[5](N[5]N[5]C)(S[5]C[5])(CH3)2{1|N<3>}	N[5](C[5]S[5]CC)(N[5]C[5])(CC[6a]O){1|N<3>}	S[5](C[5]N[5]CC)(C[5]N[5]N){1|C<3>}	100.5940	0.000	1	100.5940	0.000	1	102.2077	1.962	3	102.2077	1.962	3	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:1:	3:4:3:	3:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5,6a]-3:C[5]-4:B-3:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]B)(C[6a]C[6a]2)(S[5]C[5,6a])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]H)(BC[6a]C)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H)	C[5](N[5]C[5,6a]B)(C[6a]C[6a]2)(S[5]C[5,6a])(H){1|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]H)(BC[6a]C){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]H){1|B<3>,1|H<1>,4|C<3>}	106.5000	2.195	2	106.5000	4.817	2	106.5000	4.817	2	106.5000	4.817	2	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:1:	4:2:3:	4:3:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO)	S[5](C[5]C[6a]N[5]H)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]S[5]H)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	S[5](C[5]C[6a]N[5]H)(C[5]N[5]N){3|C<3>}	102.7107	0.259	3	102.7107	0.067	3	102.7107	0.067	3	102.7107	0.067	3	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:2:	4:3:4:	4:3:	C[6a]-3:N[5]-3:S[5]-2:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[5]-3:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC)	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO)	S[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5])	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC){3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	S[5](C[5]C[6a]N[5]O)(C[5]C[6a]C[5]){1|H<1>,1|S<4>,4|C<3>}	102.8100	0.000	1	102.8100	0.000	1	102.8100	0.000	1	102.8100	0.000	1	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:3:	3:4:3:	3:4:	N[5]-3:C[6a]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO){1|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C){1|H<1>,5|C<3>}	103.2270	0.000	1	103.2270	0.000	1	103.2270	0.000	1	103.2270	0.000	1	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:4:	3:4:4:	3:4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C[5,6a]-3:C[5]-4:C-4:	C[5,6a]-3:C[5]-4:	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5]C)(CCHH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C)	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]S[5]C)(CCHH){1|H<1>,1|N<2>,1|S<2>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]N[5]C){1|C<4>,1|H<1>,1|N<2>,1|S<2>,2|C<3>}	103.7890	0.000	1	103.7890	0.000	1	103.7890	0.000	1	103.7890	0.000	1	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	3:3:2:4:	4:2:3:	4:3:	C[6a]-3:N[5]-3:S[5]-2:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3)	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO)	S[5](C[5]C[6a]N[5]C)(C[5]N[5]N)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(S[5]C[5])(CH3){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]S[5]C)(N[5]C[5])(CCO){1|N<3>,2|C<3>}	S[5](C[5]C[6a]N[5]C)(C[5]N[5]N){3|C<3>}	101.8075	0.657	2	101.8075	0.432	2	101.8075	0.432	2	101.8075	0.432	2	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP2	C[5]	N[5]	S[5]	4:3:2:4:	4:2:3:	4:3:	C[6]-4:N[5]-3:S[5]-2:C-4:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[5]-3:	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3)	N[5](C[5]C[6]S[5]C)(N[5]C[5])(CCO)	S[5](C[5]C[6]N[5]C)(C[5]N[5]N)	C[5](C[6]C[6]2H)(N[5]N[5]C)(S[5]C[5])(CH3){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N[5](C[5]C[6]S[5]C)(N[5]C[5])(CCO){1|H<1>,1|N<3>,2|C<4>}	S[5](C[5]C[6]N[5]C)(C[5]N[5]N){1|C<3>,1|H<1>,2|C<4>}	102.1470	0.000	1	102.1470	0.000	1	102.1470	0.000	1	102.1470	0.000	1	103.0546	2.520	17	103.2876	4.130	40
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	3:4:2:2:	4:3:4:	4:4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a])	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	103.4110	0.000	1	103.4110	0.000	1	103.9185	0.515	2	103.9185	0.515	2	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	3:4:2:2:	4:3:4:	4:4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a])	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a]){1|N<3>,1|O<1>,2|C<4>,2|H<1>,3|C<3>}	104.4260	0.000	1	104.4260	0.000	1	103.9185	0.515	2	103.9185	0.515	2	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	4:3:2:2:	4:3:4:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|N<3>,2|C<3>,2|O<1>,4|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|C<4>,2|C<3>,3|H<1>}	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	103.2235	0.233	2	103.2235	0.054	2	103.4155	0.103	4	103.4271	0.076	7	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	4:3:2:2:	4:3:4:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|N<3>,2|C<3>,2|O<1>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	103.6075	0.326	2	103.6075	0.106	2	103.4155	0.103	4	103.4271	0.076	7	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	4:3:2:2:	4:3:4:	4:4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a])	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|S<2>,2|H<1>,3|C<3>}	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a]){1|O<1>,2|C<4>,4|C<3>}	103.3180	0.000	1	103.3180	0.000	1	103.4427	0.073	3	103.4271	0.076	7	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	4:3:2:2:	4:3:4:	4:4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a])	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|S<2>,2|H<1>,3|C<3>}	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a]){1|O<1>,2|C<4>,4|C<3>}	103.7530	0.000	1	103.7530	0.000	1	103.4427	0.073	3	103.4271	0.076	7	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	4:3:2:2:	4:3:4:	4:4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H)	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a])	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|H<1>,4|C<3>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H){1|S<2>,2|H<1>,5|C<3>}	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]S[5,6]C[6a]){1|O<1>,2|C<4>,4|C<3>}	103.2570	0.000	1	103.2570	0.000	1	103.4427	0.073	3	103.4271	0.076	7	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	4:3:2:3:	4:3:4:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:N[5]-3:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]N[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(N[5]C[6a]C[5]){1|C<4>,1|N<3>,2|H<1>,3|O<1>,4|C<3>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]N[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]N[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|C<4>,1|O<1>,2|H<1>,6|C<3>}	103.0700	0.000	1	103.0700	0.000	1	103.0700	0.000	1	103.0700	0.000	1	103.4897	0.171	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5]	3:4:2:2:	4:3:4:	4:4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){2|C<3>,2|C<4>,3|H<1>}	106.6200	0.000	1	106.6200	0.000	1	106.8505	0.106	2	106.8505	0.106	2	106.4743	0.367	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5]	3:4:2:2:	4:3:4:	4:4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<3>,1|N<3>,2|C<4>,3|H<1>}	107.0810	0.000	1	107.0810	0.000	1	106.8505	0.106	2	106.8505	0.106	2	106.4743	0.367	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5]	4:3:2:2:	4:3:4:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|N<3>,2|C<3>,2|O<1>,4|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|C<4>,2|C<3>,3|H<1>}	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH){2|C<3>,2|H<1>,3|C<4>}	107.0030	0.130	2	107.0030	0.017	2	106.7730	0.184	4	106.3669	0.411	7	106.4743	0.367	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5]	4:3:2:2:	4:3:4:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|N<3>,2|C<3>,2|O<1>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH){2|C<3>,2|C<4>,3|H<1>}	106.5430	0.569	2	106.5430	0.323	2	106.7730	0.184	4	106.3669	0.411	7	106.4743	0.367	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5]	4:3:2:2:	4:3:4:	4:4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH)	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]CH){1|S<2>,2|H<1>,3|C<3>}	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|H<1>,1|S<2>,2|C<4>,3|C<3>}	105.7900	0.000	1	105.7900	0.000	1	105.8253	0.187	3	106.3669	0.411	7	106.4743	0.367	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5]	4:3:2:2:	4:3:4:	4:4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|C<3>,4|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|S<2>,2|H<1>,3|C<3>}	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	106.2740	0.000	1	106.2740	0.000	1	105.8253	0.187	3	106.3669	0.411	7	106.4743	0.367	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[3x5,6]	N[5,5,6]	S[5]	4:3:2:2:	4:3:4:	4:4:	C[5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H)	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,6]S[5,6]C[6a]C)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|O<1>,3|H<1>,4|C<3>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[6a]C[5]H){1|S<2>,2|H<1>,5|C<3>}	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<4>,1|H<1>,1|S<2>,4|C<3>}	105.4120	0.000	1	105.4120	0.000	1	105.8253	0.187	3	106.3669	0.411	7	106.4743	0.367	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	S[5,6]	3:3:2:1:	4:4:3:	4:2:	N[5,5]-3:C[5,6]-3:S[5,6]-2:H-1:	Si[5,5,6]-4:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:S[5,6]-2:	C[5,5,6](N[5,5]Si[5,5,6]C[6a])(C[5,6]N[5,6]H)(S[5,6]S[5,6])(H)	N[5,5](Si[5,5,6]N[5,6]S[5,6]N)(C[5,5,6]C[5,6]S[5,6]H)(C[6a]C[6a]2)	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(S[5,6]Si[5,5,6])	C[5,5,6](N[5,5]Si[5,5,6]C[6a])(C[5,6]N[5,6]H)(S[5,6]S[5,6])(H){1|N<2>,3|C<3>}	N[5,5](Si[5,5,6]N[5,6]S[5,6]N)(C[5,5,6]C[5,6]S[5,6]H)(C[6a]C[6a]2){1|H<1>,2|C<4>,3|C<3>}	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(S[5,6]Si[5,5,6]){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	111.3220	0.000	1	104.9571	10.112	7	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5,6]	N[5,5]	S[5,6]	3:4:2:1:	4:4:3:	4:4:	N[5,5]-3:C[5,6]-4:S[5,6]-2:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,6]-4:	C[5,5,6](N[5,5]C[5,5,6]C[6a])(C[5,6]S[5,6]HH)(S[5,6]C[5,6])(H)	N[5,5](C[5,5,6]C[5,6]S[5,6]H)2(C[6a]C[6a]2)	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)	C[5,5,6](N[5,5]C[5,5,6]C[6a])(C[5,6]S[5,6]HH)(S[5,6]C[5,6])(H){2|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]S[5,6]H)2(C[6a]C[6a]2){2|C<3>,6|H<1>}	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH){1|C<3>,1|S<2>,3|H<1>}	103.8963	1.637	6	103.8963	2.681	6	103.8963	2.681	6	103.8963	2.681	6	104.9571	10.112	7	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	S[5,5]	3:4:2:3:	4:3:1:	4:4:	C[6a]-3:C[5,6]-4:S[5,5]-2:N[5,6]-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|O<1>,3|C<3>,3|H<1>}	101.5930	0.308	3	101.5930	0.095	3	101.5913	0.073	7	101.5913	0.073	7	101.5807	0.098	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	S[5,5]	3:4:2:3:	4:3:1:	4:4:	C[6a]-3:C[5,6]-4:S[5,5]-2:N[5,6]-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	C[5,5,6](C[6a]C[6a]N[6a])(C[5,6]C[5,6]HN)(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>,2|C<4>}	S[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	101.5900	0.287	4	101.5900	0.083	4	101.5913	0.073	7	101.5913	0.073	7	101.5807	0.098	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	S[5,5]	3:4:2:4:	4:3:3:	4:4:	N[5,6]-3:C[5,6]-4:S[5,5]-2:C-4:	C[5,5,6]-4:C[5,6]-3:C[6a]-3:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,6]C[5,6]HH)(S[5,5]C[5,5,6])(CH3)	N[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]O)(C[6a]C[6a]2)	S[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a])	C[5,5,6](N[5,6]C[5,6]C[6a])(C[5,6]C[5,6]HH)(S[5,5]C[5,5,6])(CH3){1|H<1>,1|O<1>,4|C<3>}	N[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]O)(C[6a]C[6a]2){1|C<4>,3|C<3>,4|H<1>}	S[5,5](C[5,5,6]C[5,6]N[5,6]C)(C[5,5,6]C[5,6]2C[6a]){1|O<1>,3|H<1>,4|C<3>}	101.1310	0.000	1	101.1310	0.000	1	101.1310	0.000	1	101.1310	0.000	1	101.5807	0.098	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5,6]	N[5,6]	S[5,5]	4:3:2:3:	4:3:1:	4:4:	C[5,5,6]-4:C[6a]-3:S[5,5]-2:N[5,6]-3:	C[5,5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6a]C[6a]N[6a])(S[5,5]C[5,5,6])(N[5,6]C[5,6]H)	N[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H)	S[5,5](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C)	C[5,5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6a]C[6a]N[6a])(S[5,5]C[5,5,6])(N[5,6]C[5,6]H){1|C<4>,1|N<3>,2|H<1>,2|O<1>,5|C<3>}	N[5,6](C[5,5,6]C[5,5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]O)(H){1|N<2>,2|C<4>,3|C<3>}	S[5,5](C[5,5,6]C[5,5,6]N[5,6]C[6a])(C[5,5,6]C[5,6]2C){1|N<2>,1|O<1>,2|H<1>,4|C<3>}	101.9560	0.000	1	101.9560	0.000	1	101.9560	0.000	1	101.9560	0.000	1	101.5807	0.098	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	3:2:4:1:	3:4:4:	3:4:	N[5,5]-3:S[5]-2:C[5]-4:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,6a]-3:C[5,5]-4:	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(C[5]C[5]CH)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]C[5]CH)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H)	C[5,5](N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(C[5]C[5]CH)(H){2|H<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]C[5]CH){3|H<1>,4|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]H){2|C<4>,2|H<1>,3|C<3>}	104.8645	0.719	2	104.8645	0.517	2	104.8645	0.517	2	104.8645	0.517	2	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	3:3:2:4:	4:3:4:	4:3:	N[5,5]-3:C[6a]-3:S[5]-2:C[5]-4:	C[5,5]-4:C[5,6a]-3:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH)	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](N[5,5]C[5,6a]C[5])(C[6a]C[6a]2)(S[5]C[5,6a])(C[5]C[5]CH){5|C<3>,5|H<1>}	N[5,5](C[5,5]C[6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H){4|H<1>,7|C<3>}	S[5](C[5,5]N[5,5]C[6a]C[5])(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,5|C<3>}	105.1857	0.340	3	105.1857	0.115	3	105.1857	0.115	3	105.1857	0.115	3	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	3:4:2:1:	4:4:3:	4:4:	N[5,5]-3:C[5]-4:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-4:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(S[5]C[5])(H)	N[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]C[5]O)	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(S[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,3|H<1>}	N[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|N<3>,4|H<1>}	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	104.9100	0.000	1	104.9100	0.000	1	104.9100	0.000	1	104.9100	0.000	1	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	4:3:2:1:	3:4:4:	4:3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH){1|C<4>,2|H<1>,4|C<3>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,3|C<3>,3|C<4>}	105.4000	0.049	2	105.4000	0.002	2	105.8248	0.412	5	106.5000	1.123	8	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	4:3:2:1:	3:4:4:	4:3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH){3|H<1>,4|C<3>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){2|C<4>,2|H<1>,3|C<3>}	105.5910	0.000	1	105.5910	0.000	1	105.8248	0.412	5	106.5000	1.123	8	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	4:3:2:1:	3:4:4:	4:3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH){2|H<1>,5|C<3>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,2|C<4>,4|C<3>}	106.3665	0.801	2	106.3665	0.642	2	105.8248	0.412	5	106.5000	1.123	8	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	4:3:2:1:	3:4:4:	4:3:	C[5,6]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH)	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,6a]C[5])(S[5]C[5,6a])(H){1|O<2>,3|H<1>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	S[5](C[5,5]C[5,6]N[5,5]H)(C[5,6a]C[5,6a]C[6a]){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	107.6253	0.263	3	107.6253	0.069	3	107.6253	0.069	3	106.5000	1.123	8	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	4:3:2:1:	4:4:3:	4:3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,5]C[5,5]C[5]S)(N[5,5]C[5]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)(C[5]C[5]C)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]C)	C[5,5](C[5,5]C[5,5]C[5]S)(N[5,5]C[5]2)(S[5]C[5])(H){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)(C[5]C[5]C){1|C<3>,1|H<1>,1|S<3>,2|C<4>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]C){1|S<3>,4|C<4>}	105.1140	0.000	1	105.1140	0.000	1	105.9510	1.401	2	105.9510	1.401	2	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5,5]	S[5]	4:3:2:1:	4:4:3:	4:3:	C[5,5]-4:N[5,5]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C[5]-3:	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)(C[5]C[5]H)	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]H)	C[5,5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5]2)(S[5]C[5])(H){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)(C[5]C[5]H){2|H<1>,3|C<3>}	S[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]H){1|H<1>,2|C<3>,2|C<4>}	106.7880	0.000	1	106.7880	0.000	1	105.9510	1.401	2	105.9510	1.401	2	105.8811	1.170	16	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5]	S[5]	3:3:2:3:	4:3:1:	4:3:	C[5,6a]-3:N[5]-3:S[5]-2:C[5]-3:	C[5,5]-4:C[5,6a]-3:H-1:	C[5,5]-4:C[5,6a]-3:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O)	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(H)	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a])	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5,6a]H)(S[5]C[5,6a])(C[5]N[5]O){2|H<1>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5,6a]C[5,6a]C[6a]){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	104.5230	0.188	2	104.5230	0.035	2	104.5230	0.035	2	104.5230	0.035	2	104.5485	1.176	6	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5]	S[5]	3:3:3:2:	4:3:3:	4:4:	C[5,6a]-3:N[5]-3:C[5]-3:S[5]-2:	C[5,5]-4:C[5a]-3:C[5]-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(C[5]N[5]O)(S[5]C[5])	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5a]C[5a]2)(C[5]C[5]O)	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(C[5]N[5]O)(S[5]C[5]){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5a]C[5a]2)(C[5]C[5]O){1|C<4>,2|C<3>,2|H<1>,2|O<1>,3|N<3>}	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH){1|N<3>,2|O<1>,3|C<3>}	105.2990	0.000	1	105.2990	0.000	1	105.2990	0.000	1	105.2990	0.000	1	104.5485	1.176	6	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5]	S[5]	4:3:3:2:	4:3:4:	4:3:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-3:	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5])	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH)	S[5](C[5,5]C[5]2N[5])(C[5]C[5]H)	C[5,5](C[5]C[5]CC)(C[5]N[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	S[5](C[5,5]C[5]2N[5])(C[5]C[5]H){1|N<3>,3|C<3>,3|C<4>}	106.1480	0.000	1	106.1480	0.000	1	106.1480	0.000	1	106.1480	0.000	1	104.5485	1.176	6	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5]	S[5]	4:3:3:2:	4:3:4:	4:4:	C[5]-4:C[5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:C[5]-4:	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5])	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH)	S[5](C[5,5]C[5]2N[5])(C[5]C[5]CC)	C[5,5](C[5]C[6a]C[5]C)(C[5]O[5]C)(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,4|C<3>}	N[5](C[5,5]C[5]2S[5])(C[5]C[5]C)(CCHH){1|O<2>,2|C<4>,4|C<3>}	S[5](C[5,5]C[5]2N[5])(C[5]C[5]CC){1|O<2>,2|C<4>,4|C<3>}	103.5990	0.000	1	103.5990	0.000	1	103.5990	0.000	1	103.5990	0.000	1	104.5485	1.176	6	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,5]	N[5]	S[5]	4:4:3:2:	4:3:3:	4:4:	C[5]-4:C[5]-4:N[5]-3:S[5]-2:	C[5,5]-4:C[5]-3:N-3:	C[5,5]-4:C[5]-4:	C[5,5](C[5]C[5]HH)2(N[5]C[5]N)(S[5]C[5])	N[5](C[5,5]C[5]2S[5])(C[5]C[5]O)(NCH)	S[5](C[5,5]C[5]2N[5])(C[5]C[5]HH)	C[5,5](C[5]C[5]HH)2(N[5]C[5]N)(S[5]C[5]){1|O<1>,6|H<1>}	N[5](C[5,5]C[5]2S[5])(C[5]C[5]O)(NCH){2|C<4>,6|H<1>}	S[5](C[5,5]C[5]2N[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	103.1990	0.000	1	103.1990	0.000	1	103.1990	0.000	1	103.1990	0.000	1	104.5485	1.176	6	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5,6]	S[5]	3:3:2:1:	4:4:3:	4:4:	N[5,6]-3:C[6]-3:S[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(S[5]C[5])(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HH)(C[6]C[6]O)	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]N[6]O)(S[5]C[5])(H){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	104.3825	0.643	2	104.3825	0.413	2	104.3825	0.413	2	104.3825	0.413	2	104.2804	0.734	8	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5,6]	S[5]	3:3:2:2:	4:4:3:	4:4:	C[5a]-3:N[5,6]-3:S[5]-2:S[6]-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6])(S[5]C[5])(S[6]C[6])	N[5,6](C[5,6]C[5a]S[5]S[6])(C[5]C[5]HH)(C[6]C[6]O)	S[5](C[5,6]N[5,6]C[5a]S[6])(C[5]C[5]HH)	C[5,6](C[5a]C[5a,6a]C[5a])(N[5,6]C[5]C[6])(S[5]C[5])(S[6]C[6]){1|N<3>,1|O<1>,2|C<3>,2|C<4>,6|H<1>}	N[5,6](C[5,6]C[5a]S[5]S[6])(C[5]C[5]HH)(C[6]C[6]O){1|C<4>,2|C<3>,4|H<1>}	S[5](C[5,6]N[5,6]C[5a]S[6])(C[5]C[5]HH){1|C<4>,2|H<1>,3|C<3>}	103.3405	1.057	2	103.3405	1.118	2	103.3405	1.118	2	103.3405	1.118	2	104.2804	0.734	8	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5,6]	S[5]	3:4:2:1:	4:4:3:	4:4:	N[5,6]-3:C[6]-4:S[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|N<2>,1|O<2>,4|H<1>}	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	103.8170	0.000	1	104.6373	0.535	3	104.6373	0.535	3	104.6373	0.535	3	104.2804	0.734	8	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5,6]	S[5]	3:4:2:1:	4:4:3:	4:4:	N[5,6]-3:C[6]-4:S[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<2>,4|H<1>}	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	105.2220	0.000	1	104.6373	0.535	3	104.6373	0.535	3	104.6373	0.535	3	104.2804	0.734	8	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5,6]	S[5]	3:4:2:1:	4:4:3:	4:4:	N[5,6]-3:C[6]-4:S[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HO)(S[5]C[5])(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,2|O<2>,4|H<1>}	S[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	104.8730	0.000	1	104.6373	0.535	3	104.6373	0.535	3	104.6373	0.535	3	104.2804	0.734	8	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5,6]	S[5]	4:3:2:1:	4:4:3:	4:4:	C[5,6]-4:N[5,6]-3:S[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6]C[5,6]O[5]H)(N[5,6]C[5]C[6])(S[5]C[5])(H)	N[5,6](C[5,6]C[5,6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5]HH)	C[5,6](C[5,6]C[5,6]O[5]H)(N[5,6]C[5]C[6])(S[5]C[5])(H){1|B<3>,1|C<3>,1|C<4>,1|O<1>,1|O<2>,4|H<1>}	N[5,6](C[5,6]C[5,6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,2|O<2>,4|H<1>}	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	104.8850	0.000	1	104.8850	0.000	1	104.8850	0.000	1	104.8850	0.000	1	104.2804	0.734	8	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5]	S[5]	3:2:2:3:	3:4:4:	3:4:	N[5]-3:O[6]-2:S[5]-2:C[6]-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6a]-3:C[5,6]-4:	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3)	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6])	C[5,6](N[5]C[5,6a]C)(O[6]C[6,6a])(S[5]C[5,6a])(C[6]N[6]C){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[6]S[5])(CH3){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]O[6]){1|H<1>,1|N<2>,2|C<4>,3|C<3>}	105.0270	0.000	1	105.0270	0.000	1	105.0270	0.000	1	105.0270	0.000	1	102.9532	1.145	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5]	S[5]	3:4:4:2:	4:3:3:	4:4:	N[5]-3:C[6]-4:C[6]-4:S[5]-2:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:C[5]-4:	C[5,6](N[5]C[6a]C[5])(C[6]C[6]HH)2(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(C[6a]N[6a]2)(C[5]C[5]O)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH)	C[5,6](N[5]C[6a]C[5])(C[6]C[6]HH)2(S[5]C[5]){1|C<4>,1|O<1>,2|N<2>,6|H<1>}	N[5](C[5,6]C[6]2S[5])(C[6a]N[6a]2)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH){1|C<3>,1|O<1>,2|C<4>,4|H<1>}	102.7940	0.000	1	102.7940	0.000	1	102.7940	0.000	1	102.7940	0.000	1	102.9532	1.145	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5]	S[5]	4:4:3:2:	4:3:3:	4:4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[5]-4:	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CH)	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5]){1|O<1>,2|C<4>,5|H<1>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH){3|C<4>,5|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CH){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	101.6810	0.000	1	101.6810	0.000	1	102.0503	0.392	4	102.0503	0.392	4	102.9532	1.145	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5]	S[5]	4:4:3:2:	4:3:3:	4:4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:C[5]-3:N-3:	C[5,6]-4:C[5]-4:	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)2(N[5]C[5]N)(S[5]C[5]){1|C<4>,1|O<1>,6|H<1>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(NCH){2|C<4>,6|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<4>,4|H<1>}	102.1733	0.706	3	102.1733	0.498	3	102.0503	0.392	4	102.0503	0.392	4	102.9532	1.145	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5]	S[5]	4:4:3:2:	4:3:4:	4:4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CO)	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5]){1|O<1>,1|O<2>,2|C<4>,4|H<1>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH){1|O<2>,3|C<4>,4|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]C[5]CO){1|O<1>,3|C<4>,4|H<1>}	103.7495	0.060	2	103.7495	0.004	2	103.3775	0.275	4	103.3775	0.275	4	102.9532	1.145	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5]	S[5]	4:4:3:2:	4:3:4:	4:4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,6|H<1>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CCHH){2|C<4>,6|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH){1|O<1>,3|C<4>,4|H<1>}	103.3710	0.000	1	103.3710	0.000	1	103.3775	0.275	4	103.3775	0.275	4	102.9532	1.145	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5,6]	N[5]	S[5]	4:4:3:2:	4:3:4:	4:4:	C[6]-4:C[6]-4:N[5]-3:S[5]-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5]-4:	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5])	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CC[6a]HH)	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH)	C[5,6](C[6]C[6]HH)2(N[5]C[5]C)(S[5]C[5]){1|C<4>,1|O<1>,6|H<1>}	N[5](C[5,6]C[6]2S[5])(C[5]C[5]O)(CC[6a]HH){2|C<4>,6|H<1>}	S[5](C[5,6]C[6]2N[5])(C[5]C[5]HH){1|O<1>,3|C<4>,4|H<1>}	102.6400	0.000	1	102.6400	0.000	1	103.3775	0.275	4	103.3775	0.275	4	102.9532	1.145	10	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,5]	S[5]	3:2:4:1:	4:3:4:	4:4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	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>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH){1|O<1>,2|C<4>,2|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){3|C<3>}	104.4110	0.000	1	104.4110	0.000	1	104.4110	0.000	1	104.4110	0.000	1	104.4960	0.090	3	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,5]	S[5]	3:2:4:1:	4:4:3:	4:4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CH3)(H)	N[5,5](C[5,5]C[5]2H)(C[5]S[5]CH)(C[5]N[5]S)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CH3)(H){1|C<3>,1|N<3>,1|S<1>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]S[5]CH)(C[5]N[5]S){1|C<4>,1|O<1>,2|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){1|H<1>,2|C<3>}	104.2480	0.000	1	104.2480	0.000	1	104.2480	0.000	1	104.2480	0.000	1	104.4960	0.090	3	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,5]	S[5]	3:3:2:1:	4:4:3:	4:4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[5,5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O)	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]S[5]H)(C[5,5]C[5]2H)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,4|C<3>}	104.8290	0.000	1	104.8290	0.000	1	104.8290	0.000	1	104.8290	0.000	1	104.4960	0.090	3	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,6]	S[5]	3:2:1:1:	4:4:3:	4:4:	N[5,6]-3:S[5]-2:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(H)2	N[5,6](C[5,6]C[5]C[6]H)(C[5]S[5]HH)(C[6]C[6]O)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]S[5]HH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH){1|H<1>,2|C<3>}	105.6668	0.231	4	105.6668	0.053	4	105.6668	0.053	4	105.6668	0.053	4	104.6883	1.315	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,6]	S[5]	3:2:4:1:	4:3:4:	4:4:	N[5,6]-3:S[5]-2:C-4:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CC3)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]CH)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]CH)	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>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]CH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	S[5](C[5]C[5,6]HH)(C[5]N[5,6]CH){1|H<1>,2|C<3>}	104.1360	0.000	1	104.1360	0.000	1	104.1360	0.000	1	104.1360	0.000	1	104.6883	1.315	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,6]	S[5]	3:2:4:4:	4:3:4:	4:4:	N[5,6]-3:S[5]-2:C-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC)	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|N<3>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[5]N[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC){2|C<3>,3|C<4>}	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|N<3>}	103.1230	0.000	1	103.1230	0.000	1	103.2315	0.024	2	103.2315	0.024	2	104.6883	1.315	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,6]	S[5]	3:2:4:4:	4:3:4:	4:4:	N[5,6]-3:S[5]-2:C-4:C-4:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC)	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(CH3)2{1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N[5,6](C[5,6]C[5]O[6]H)(C[6]C[6,6a]O)(C[5]S[5]CC){2|C<3>,2|C<4>}	S[5](C[5]C[5,6]CC)(C[5]N[5,6]CC){1|C<3>,1|H<1>,1|O<2>}	103.3400	0.000	1	103.3400	0.000	1	103.2315	0.024	2	103.2315	0.024	2	104.6883	1.315	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5,6]	S[5]	3:4:2:1:	4:4:3:	4:4:	N[5,6]-3:C[5]-4:S[5]-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(S[5]C[5])(H)	N[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]S[5]H)(C[6]C[5,6]O)	S[5](C[5]N[5,6]C[5]H)(C[5]C[5,6]HH)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]N[5]H)(S[5]C[5])(H){1|C<3>,1|O<1>,1|S<2>,2|C<4>,5|H<1>}	N[5,6](C[5,6]C[5,6]C[5]H)(C[5]C[5]S[5]H)(C[6]C[5,6]O){1|N<2>,1|N<3>,1|S<2>,2|C<4>,5|H<1>}	S[5](C[5]N[5,6]C[5]H)(C[5]C[5,6]HH){1|C<3>,1|N<2>,2|C<4>,2|H<1>}	104.4645	1.363	2	104.4645	1.857	2	104.4645	1.857	2	104.4645	1.857	2	104.6883	1.315	9	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:1:1:	4:4:3:	4:4:	N[5]-3:S[5]-2:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(H)2	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|C<3>,1|C<4>,1|H<1>}	104.5770	0.000	1	104.5770	0.000	1	104.5053	2.001	4	104.5053	2.001	4	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:1:1:	4:4:3:	4:4:	N[5]-3:S[5]-2:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(H)2	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO)	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|H<1>,2|C<3>}	103.5045	0.521	2	103.5045	0.272	2	104.5053	2.001	4	104.5053	2.001	4	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:1:1:	4:4:3:	4:4:	N[5]-3:S[5]-2:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(H)2	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|C<3>,1|C<4>,1|H<1>}	106.4350	0.000	1	106.4350	0.000	1	104.5053	2.001	4	104.5053	2.001	4	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:2:1:	4:3:3:	4:4:	N[5]-3:S[5]-2:C-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H)	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CC)(H){1|O<1>,2|H<1>}	N[5](C[5]S[5]CH)(C[5]C[5]O)(COO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|O<1>}	104.9610	0.000	1	104.9610	0.000	1	104.9610	0.000	1	104.9610	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:3:1:	3:4:4:	3:4:	N[5]-3:S[5]-2:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5,6a]-3:C[5]-4:	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO){1|H<1>,2|C<3>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH){1|H<1>,1|S<4>,2|C<3>}	105.5470	0.000	1	105.5470	0.000	1	105.5470	0.000	1	105.5470	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:3:3:	4:3:4:	4:4:	N[5]-3:S[5]-2:C-3:C-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]CC)	S[5](C[5]C[6a]2C[5])(C[5]N[5]CC)	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2{1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]CC){2|H<1>,6|C<3>}	S[5](C[5]C[6a]2C[5])(C[5]N[5]CC){1|H<1>,6|C<3>}	104.3390	0.413	2	104.3390	0.171	2	104.3390	0.171	2	104.3390	0.171	2	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:4:1:	3:4:3:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H)	N[5](C[6a]C[6a]2)(C[5]S[5]CH)(C[5]C[5]O)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]S[5]CH)(C[5]C[5]O){2|C<3>,4|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|O<1>}	106.3735	0.210	2	106.3735	0.044	2	106.3735	0.044	2	106.3735	0.044	2	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:4:1:	4:3:4:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H)	N[5](C[5]S[5]CH)(C[5]C[5]O)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	N[5](C[5]S[5]CH)(C[5]C[5]O)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<4>,1|O<1>}	104.4590	0.130	2	104.4590	0.017	2	104.4590	0.017	2	104.4590	0.017	2	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:4:1:	4:4:3:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CCHO)(H){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|H<1>,2|C<3>}	104.6842	0.583	5	104.6842	0.340	5	104.7732	0.319	6	104.7732	0.319	6	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:4:1:	4:4:3:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CC[5]HO)(H){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|H<1>,2|C<3>}	105.2180	0.000	1	105.2180	0.000	1	104.7732	0.319	6	104.7732	0.319	6	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:4:4:	4:3:3:	4:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]N)(S[5]C[5])(CH3)2	N[5](C[5]S[5]CC)(C[5]C[5]O)(NCH)	S[5](C[5]C[5]HH)(C[5]N[5]CC)	C[5](N[5]C[5]N)(S[5]C[5])(CH3)2{1|O<1>,2|H<1>}	N[5](C[5]S[5]CC)(C[5]C[5]O)(NCH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CC){1|N<3>,1|O<1>}	102.7840	0.000	1	102.7840	0.000	1	102.7840	0.000	1	102.7840	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:2:4:4:	4:4:3:	4:4:	N[5]-3:S[5]-2:C-4:C-4:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO)	S[5](C[5]C[5]CC)(C[5]N[5]CC)	C[5](N[5]C[5]C)(S[5]C[5])(CH3)2{1|H<1>,1|S<2>,2|C<4>}	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO){2|C<4>}	S[5](C[5]C[5]CC)(C[5]N[5]CC){1|C<3>,1|H<1>,1|S<2>}	103.3090	0.000	1	103.3090	0.000	1	103.3090	0.000	1	103.3090	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	3:4:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|N<2>,1|O<1>,1|S<2>,2|C<3>,3|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O){1|N<2>,2|H<1>,3|C<3>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	104.6460	0.262	2	103.9650	0.536	8	103.9650	0.536	8	104.2488	1.194	9	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	3:4:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<2>,1|O<1>,1|S<2>,2|C<3>,4|H<1>}	N[5](C[5a]N[5a]S[5a])(C[5]C[6a]S[5]H)(C[5]C[5]O){1|N<2>,2|H<1>,3|C<3>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	103.7380	0.700	6	103.9650	0.536	8	103.9650	0.536	8	104.2488	1.194	9	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	3:4:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]S[5]H)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){2|Cl<1>,1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]S[5]H)(C[5]C[5]O){3|H<1>,4|C<3>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	106.5190	0.000	1	106.5190	0.000	1	106.5190	0.000	1	104.2488	1.194	9	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:2:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:N-2:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NC)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H){1|C<3>,1|O<2>,2|O<1>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NC){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|N<2>,1|O<1>,2|C<3>}	103.6810	0.000	1	103.6810	0.000	1	103.6810	0.000	1	103.6810	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CCC){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	103.9990	0.000	1	103.9990	0.000	1	103.9990	0.000	1	104.5318	0.474	15	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[5a]-3:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5a]C[5a]2)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5a]C[5a]2)(C[5]C[5]O){1|C<4>,1|N<2>,2|C<3>,2|H<1>,2|N<3>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	104.3255	0.407	2	104.3255	0.165	2	104.3255	0.165	2	104.5318	0.474	15	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|C<4>,1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,3|H<1>,4|C<3>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	103.6487	0.920	3	104.6106	0.548	12	104.6106	0.548	12	104.5318	0.474	15	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,1|N<2>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,4|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	105.2560	0.000	1	104.6106	0.548	12	104.6106	0.548	12	104.5318	0.474	15	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,4|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	104.9056	0.290	7	104.6106	0.548	12	104.6106	0.548	12	104.5318	0.474	15	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<2>,2|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,4|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|O<1>,3|C<3>}	104.7860	0.000	1	104.6106	0.548	12	104.6106	0.548	12	104.5318	0.474	15	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:4:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	105.4000	0.000	1	105.1739	0.088	7	105.1739	0.088	7	105.1739	0.088	7	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:4:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	104.6990	0.000	1	105.1739	0.088	7	105.1739	0.088	7	105.1739	0.088	7	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:4:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(CC[6a]HH){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	105.2236	0.244	5	105.1739	0.088	7	105.1739	0.088	7	105.1739	0.088	7	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO)	S[5](C[5]C[6a]N[5]H)(C[5]C[5,5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5,5]C)(S[5]C[5])(H){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[6a]S[5]H)(CCO){1|C<4>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5,5]HH){1|C<4>,4|C<3>}	103.8110	0.000	1	103.8110	0.000	1	103.8110	0.000	1	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|Br<1>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	101.7670	0.000	1	103.1890	0.872	9	103.1890	0.872	9	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|N<3>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	103.5150	0.000	1	103.1890	0.872	9	103.1890	0.872	9	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	103.6160	0.414	2	103.1890	0.872	9	103.1890	0.872	9	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){2|Cl<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	104.4480	0.000	1	103.1890	0.872	9	103.1890	0.872	9	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){3|C<3>,5|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	102.9348	0.907	4	103.1890	0.872	9	103.1890	0.872	9	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H){1|N<3>,1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	105.2130	0.000	1	105.5565	0.236	2	105.5565	0.236	2	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	N[5]-3:C[6a]-3:S[5]-2:H-1:	C[5]-4:C[6]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](N[5]C[5]C[6])(C[6a]C[6a]2)(S[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5](C[5]C[6a]S[5]H)(C[6]C[6]2H)(C[5]C[5]O){2|C<3>,2|C<4>,6|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<1>,2|C<3>}	105.9000	0.000	1	105.5565	0.236	2	105.5565	0.236	2	103.6354	1.492	12	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:2:4:	4:3:1:	4:4:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[5]-4:	C[5](C[5a]N[5a]S[5a])(N[5]C[5]H)(S[5]C[5])(CCCH)	N[5](C[5]C[5a]S[5]C)(C[5]C[5]O)(H)	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC)	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>}	N[5](C[5]C[5a]S[5]C)(C[5]C[5]O)(H){1|N<2>,1|S<2>,2|C<4>}	S[5](C[5]C[5a]N[5]C)(C[5]C[5]CC){1|H<1>,1|N<2>,1|O<1>,1|S<2>}	104.1170	0.000	1	104.1170	0.000	1	104.1170	0.000	1	104.1170	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:3:3:2:	3:4:1:	3:4:	C[5a]-3:C[5a]-3:N[5]-3:S[5]-2:	C[5,6a]-3:C[5]-4:H-1:	C[5,6a]-3:C[5]-4:	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a]H)(S[5]C[5,6a])	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2S[5])(H)	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5])	C[5](C[5a]N[5a]S[5a])2(N[5]C[5,6a]H)(S[5]C[5,6a]){6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2S[5])(H){1|H<1>,2|C<3>,2|N<2>,2|S<2>}	S[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]2N[5]){2|C<3>,2|H<1>,2|N<2>,2|S<2>}	104.8320	0.000	1	104.8320	0.000	1	104.8320	0.000	1	104.8320	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	3:4:2:1:	4:4:3:	4:4:	N[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H)	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]CH)(COO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,2|H<1>}	104.9820	0.000	1	104.9820	0.000	1	104.9820	0.000	1	104.9820	0.000	1	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	4:3:2:1:	4:4:3:	4:4:	C[5]-4:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](C[5]C[5,5]O[5]H)(N[5]C[5]2)(S[5]C[5])(H)	N[5](C[5]C[5]S[5]H)(C[5]C[5]2H)(C[5]C[5]O)	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH)	C[5](C[5]C[5,5]O[5]H)(N[5]C[5]2)(S[5]C[5])(H){1|O<1>,1|O<2>,4|C<4>,4|H<1>}	N[5](C[5]C[5]S[5]H)(C[5]C[5]2H)(C[5]C[5]O){2|O<2>,3|C<4>,6|H<1>}	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	105.6300	0.000	1	105.6300	0.000	1	105.6300	0.000	1	104.9265	0.990	2	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP2_SP3	C[5]	N[5]	S[5]	4:3:2:1:	4:4:3:	4:4:	C[6]-4:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6]C[6,6]O[6]H)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O)	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH)	C[5](C[6]C[6,6]O[6]H)(N[5]C[5]C)(S[5]C[5])(H){1|C<4>,1|N<2>,2|C<3>,4|H<1>}	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O){1|C<4>,1|O<2>,3|H<1>}	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	104.2230	0.000	1	104.2230	0.000	1	104.2230	0.000	1	104.9265	0.990	2	104.4511	1.018	69	104.4235	2.339	156
474	542	891	5:SP3_SP3_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	3:4:2:2:	4:3:4:	4:4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a])	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|C<3>,1|O<1>,6|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	S[5,5](C[3x5,6]N[5,5,6]C[5,6]S[5])(C[5,5,6]C[5,6]2C[6a]){1|C<2>,1|O<1>,2|C<3>,2|C<4>,3|H<1>}	103.5240	0.798	2	103.5240	0.636	2	103.5240	0.636	2	103.5240	0.636	2	103.2400	0.560	3	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[3x5,6]	N[5,5,6]	S[5,5]	4:3:2:2:	4:3:4:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5,5,6]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a])	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|N<3>,2|C<3>,2|O<1>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	S[5,5](C[3x5,6]C[5,5,6]N[5,5,6]S[5])(C[5,5,6]C[5,5,6]C[5,6]C[6a]){1|O<1>,2|C<4>,2|H<1>,4|C<3>}	102.6720	0.000	1	102.6720	0.000	1	102.6720	0.000	1	102.6720	0.000	1	103.2400	0.560	3	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[3x5,6]	N[5,5,6]	S[5]	3:4:2:2:	4:3:4:	4:4:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](N[5,5,6]C[5,6]C[5])(C[5,6]C[5,6]CH)(S[5,5]C[5,5,6])(S[5]C[5]){1|C<3>,1|O<1>,6|H<1>}	N[5,5,6](C[3x5,6]C[5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<2>,1|C<3>,1|C<4>,3|H<1>}	S[5](C[3x5,6]N[5,5,6]C[5,6]S[5,5])(C[5]C[5]HH){1|C<2>,1|C<3>,2|C<4>,3|H<1>}	106.8855	0.299	2	106.8855	0.089	2	106.8855	0.089	2	106.8855	0.089	2	107.0867	0.166	3	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[3x5,6]	N[5,5,6]	S[5]	4:3:2:2:	4:3:4:	4:4:	C[5,5,6]-4:N[5,5,6]-3:S[5,5]-2:S[5]-2:	C[3x5,6]-4:C[5,6]-3:C[5]-4:	C[3x5,6]-4:C[5]-4:	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5])	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH)	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH)	C[3x5,6](C[5,5,6]C[5,5,6]C[5]H)(N[5,5,6]C[5,6]C[5])(S[5,5]C[5,5,6])(S[5]C[5]){1|N<3>,2|C<3>,2|O<1>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	S[5](C[3x5,6]C[5,5,6]N[5,5,6]S[5,5])(C[5]C[5]HH){2|C<3>,2|C<4>,3|H<1>}	107.4890	0.000	1	107.4890	0.000	1	107.4890	0.000	1	107.4890	0.000	1	107.0867	0.166	3	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5,5,6]	N[5,5]	S[5,6]	3:4:2:1:	4:4:3:	4:4:	N[5,5]-3:C[5,6]-4:S[5,6]-2:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:	C[5,5,6]-4:C[5,6]-4:	C[5,5,6](N[5,5]C[5,5,6]C[6a])(C[5,6]S[5,6]HH)(S[5,6]C[5,6])(H)	N[5,5](C[5,5,6]C[5,6]S[5,6]H)2(C[6a]C[6a]2)	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH)	C[5,5,6](N[5,5]C[5,5,6]C[6a])(C[5,6]S[5,6]HH)(S[5,6]C[5,6])(H){2|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6]S[5,6]H)2(C[6a]C[6a]2){2|C<3>,6|H<1>}	S[5,6](C[5,5,6]C[5,6]N[5,5]H)(C[5,6]C[5,5,6]HH){1|C<3>,1|S<2>,3|H<1>}	104.2660	1.767	9	104.2660	3.123	9	104.2660	3.123	9	104.2660	3.123	9	104.2660	3.123	9	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5,5]	N[5,5]	S[5]	4:3:2:1:	4:4:4:	4:4:	C[5]-4:N[5,5]-3:S[5]-2:H-1:	C[3x5]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:C[5]-4:	C[5,5](C[5]C[5,5,6]C[6a]H)(N[5,5]C[3x5]C[5])(S[5]C[5])(H)	N[5,5](C[3x5]C[5,5,6]C[5,6a]C[5,5])(C[5,5]C[5]S[5]H)(C[5]C[5]HH)	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)	C[5,5](C[5]C[5,5,6]C[6a]H)(N[5,5]C[3x5]C[5])(S[5]C[5])(H){2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[3x5]C[5,5,6]C[5,6a]C[5,5])(C[5,5]C[5]S[5]H)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<2>,3|H<1>,5|C<3>}	S[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH){1|C<3>,2|C<4>,3|H<1>}	107.7310	0.055	2	107.7310	0.003	2	107.7310	0.003	2	107.7310	0.003	2	107.7310	0.003	2	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5,5]	N[5]	S[5]	3:3:3:2:	4:4:1:	4:4:	C[5,6a]-3:C[5]-3:N[5]-3:S[5]-2:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-4:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)(S[5]C[5])	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5a]C[5]H)(H)	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]H)(S[5]C[5]){1|C<4>,3|C<3>,4|H<1>}	N[5](C[5,5]C[5,6a]C[5]S[5])(C[5]C[5a]C[5]H)(H){1|N<2>,1|O<1>,2|C<3>,2|H<1>,2|N<3>}	S[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	107.2200	0.000	1	107.2200	0.000	1	107.2200	0.000	1	107.2200	0.000	1	107.2200	0.000	1	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5,6]	N[5,6]	S[5]	4:3:2:1:	4:4:4:	4:4:	C[5,6]-4:N[5,6]-3:S[5]-2:H-1:	C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C[5]-4:	C[5,6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C)(S[5]C[5])(H)	N[5,6](C[5,6]C[5,6]S[5]H)(C[5,6]C[5]C[6]H)(CH3)	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]HH)	C[5,6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5,6]C)(S[5]C[5])(H){1|C<3>,1|C<4>,1|S<2>,5|H<1>}	N[5,6](C[5,6]C[5,6]S[5]H)(C[5,6]C[5]C[6]H)(CH3){1|C<4>,1|N<3>,1|O<1>,3|H<1>}	S[5](C[5,6]C[5,6]N[5,6]H)(C[5]C[5,6]HH){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	106.8800	0.030	2	106.8800	0.001	2	106.8800	0.001	2	106.8800	0.001	2	106.8800	0.001	2	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	3:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	N[5,5]-3:C[5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]N[5,5]C[5])(S[5]C[5])(H)2	N[5,5](N[5,5]C[5]2)(C[5]S[5]HH)2	S[5](C[5]N[5,5]HH)2	C[5](N[5,5]N[5,5]C[5])(S[5]C[5])(H)2{1|C<4>,1|S<2>,4|H<1>}	N[5,5](N[5,5]C[5]2)(C[5]S[5]HH)2{4|H<1>}	S[5](C[5]N[5,5]HH)2{2|C<4>}	106.1260	1.488	2	106.1260	2.213	2	106.1260	2.213	2	106.1260	2.213	2	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[3x5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[3x5]C[5,5])(S[5]C[5])(H)2	N[5,5](C[3x5]C[5,5,6]C[5,6a]C[5,5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[3x5]C[5,5])(S[5]C[5])(H)2{1|C<3>,3|C<4>,3|H<1>}	N[5,5](C[3x5]C[5,5,6]C[5,6a]C[5,5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<2>,3|H<1>,5|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.0580	0.000	1	107.0580	0.000	1	107.0580	0.000	1	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,5]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,2|O<1>,3|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.5878	0.647	5	107.5878	0.418	5	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{3|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,7|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.2970	0.000	1	107.2970	0.000	1	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]2C[5,6])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]2C[5,6])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH){1|C<4>,1|N<2>,1|N<3>,3|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.5740	0.000	1	107.5740	0.000	1	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]2C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]2C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<2>,1|N<2>,3|H<1>,5|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	106.5920	0.000	1	106.2255	4.585	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]2C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]2C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<2>,1|N<3>,4|C<3>,4|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.8270	0.000	1	106.2255	4.585	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]2C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]2C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<2>,4|H<1>,5|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	105.2415	3.020	2	106.2255	4.585	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	105.7135	2.353	2	106.9633	3.973	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.9520	0.000	1	106.9633	3.973	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	108.4740	0.000	1	106.9633	3.973	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.6435	0.088	2	107.8910	0.112	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5,6]C[5]H)(C[5]S[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	108.1385	0.291	2	107.8910	0.112	4	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	103.4457	0.266	3	104.1162	1.992	12	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	104.3397	1.580	9	104.1162	1.992	12	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<2>,1|O<1>,3|H<1>,5|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.5290	0.000	1	107.4754	0.177	5	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.1360	0.089	2	107.4754	0.177	5	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{2|C<3>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|O<1>,4|C<3>,5|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	107.4200	0.000	1	107.4754	0.177	5	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]2)(S[5]C[5])(H)2{3|H<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]2H)(C[5]S[5]HH){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|C<3>,1|C<4>,1|H<1>}	108.1560	0.000	1	107.4754	0.177	5	106.2194	3.915	36	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CC)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CC)(C[5]S[5]HH){2|C<3>,4|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	102.9643	1.031	3	102.9643	1.062	3	105.7531	5.915	8	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	N[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6]C[5]H)(C[5]C[5,6]C[6a]H)(C[5]S[5]HH){4|C<3>,4|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	106.7665	0.103	2	106.7665	0.011	2	105.7531	5.915	8	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	N[5,5](C[5,5]C[5]2H)(C[5]C[5,5]CC)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5,5]CC)(C[5]S[5]HH){3|C<3>,3|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	108.3390	0.000	1	108.3390	0.000	1	105.7531	5.915	8	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5,5](C[5,5]C[5]O[5]H)(C[5]C[6a]C[5]H)(C[5]S[5]HH){3|C<3>,3|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|C<4>,1|H<1>,1|O<2>}	107.6300	0.387	2	107.6300	0.150	2	105.7531	5.915	8	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5,6])(S[5]C[5])(H)2	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5,6])(S[5]C[5])(H)2{1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,3|H<1>,4|C<3>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	106.8940	0.000	1	106.8940	0.000	1	106.8940	0.000	1	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:1:1:	4:4:4:	4:4:	N[5,5]-3:S[5]-2:H-1:H-1:	C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]S[5]HH)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(H)2{1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2H)(C[5]S[5]HH){1|C<4>,1|N<3>,2|C<3>,4|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]HH){1|H<1>,2|C<4>}	106.8520	0.000	1	106.8520	0.000	1	106.8520	0.000	1	106.1857	3.949	47	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:2:4:1:	4:4:3:	4:4:	N[5,5]-3:S[5]-2:C-4:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]C[5])(S[5]C[5])(CC3)(H)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH)	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>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<2>,5|H<1>}	S[5](C[5]C[5,5]HH)(C[5]N[5,5]CH){1|C<4>,2|C<3>}	104.3553	0.052	3	104.3553	0.003	3	104.3553	0.003	3	104.3553	0.003	3	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:3:2:1:	4:4:4:	4:4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|N<3>,2|C<3>,7|H<1>}	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,2|C<3>,2|C<4>}	106.3614	0.436	5	106.2358	0.247	6	105.5314	3.231	8	105.5314	3.231	8	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:3:2:1:	4:4:4:	4:4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<3>,3|C<4>,6|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|N<3>,2|C<3>,2|C<4>,6|H<1>}	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,2|C<3>,2|C<4>}	105.6080	0.000	1	106.2358	0.247	6	105.5314	3.231	8	105.5314	3.231	8	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:3:2:1:	4:4:4:	4:4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){2|C<4>,4|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5,6]C[5])(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,2|C<3>,2|C<4>}	105.5940	0.000	1	105.5940	0.000	1	105.5314	3.231	8	105.5314	3.231	8	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,5]	S[5]	3:3:2:1:	4:4:4:	4:4:	N[5,5]-3:C[6a]-3:S[5]-2:H-1:	C[5,5]-4:C[5]-4:C[5,5]-4:	C[5]-4:C[5]-4:	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H)	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H)	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH)	C[5](N[5,5]C[5,5]2)(C[6a]C[6a]2)(S[5]C[5])(H){1|Cl<1>,2|C<4>,4|C<3>,4|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]S[5]H)(C[5,5]C[5]2H){1|C<4>,1|O<1>,2|C<2>,3|H<1>,5|C<3>}	S[5](C[5]N[5,5]C[6a]H)(C[5]C[5,5]HH){1|H<1>,2|C<3>,2|C<4>}	101.2420	0.000	1	101.2420	0.000	1	105.5314	3.231	8	105.5314	3.231	8	106.0050	3.695	60	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5,6]	S[5]	3:2:1:1:	4:3:4:	4:4:	N[5,6]-3:S[5]-2:H-1:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(H)2	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]HH)	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH)	C[5](N[5,6]C[5,6]C[6])(S[5]C[5])(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]S[5]HH){1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	S[5](C[5]C[5,6]HH)(C[5]N[5,6]HH){1|H<1>,2|C<3>}	105.2960	0.000	1	105.2960	0.000	1	105.2960	0.000	1	105.2960	0.000	1	105.2960	0.000	1	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:2:1:1:	4:4:3:	4:4:	N[5]-3:S[5]-2:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(H)2	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO)	S[5](C[5]C[5]HH)(C[5]N[5]HH)	C[5](N[5]C[5]C)(S[5]C[5])(H)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]2H)(C[5]S[5]HH)(COO){1|C<4>,1|N<3>,3|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]HH){1|C<3>,1|C<4>,1|H<1>}	105.5620	0.000	1	105.5620	0.000	1	105.5620	0.000	1	105.5620	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:2:3:1:	4:4:4:	4:4:	C[6a]-3:S[5]-2:N[5]-3:H-1:	C[5]-4:C[5]-4:C-4:	C[4,5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(S[5]C[4,5])(N[5]C[5]C)(H)	N[5](C[5]C[4,5]C[6a]H)(C[5]C[6a]S[5]H)(CH3)	S[5](C[4,5]C[4]2C[5])(C[5]C[6a]N[5]H)	C[5](C[6a]C[6a]2)(S[5]C[4,5])(N[5]C[5]C)(H){2|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[4,5]C[6a]H)(C[5]C[6a]S[5]H)(CH3){2|C<4>,4|C<3>}	S[5](C[4,5]C[4]2C[5])(C[5]C[6a]N[5]H){1|H<1>,3|C<3>,6|C<4>}	102.9750	0.000	1	102.9750	0.000	1	102.9750	0.000	1	102.9750	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:2:3:3:	4:3:4:	4:4:	N[5]-3:S[5]-2:C-3:C-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5,5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(C[5]S[5]CC)	S[5](C[5,5]C[5,6a]2C[5])(C[5]N[5]CC)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2{1|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(C[5]S[5]CC){2|H<1>,6|C<3>}	S[5](C[5,5]C[5,6a]2C[5])(C[5]N[5]CC){1|H<1>,6|C<3>}	106.1460	0.000	1	106.1460	0.000	1	106.1460	0.000	1	106.1460	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:2:4:1:	4:4:4:	4:4:	N[5]-3:S[5]-2:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[5]-4:	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CC[6a]HH)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CC[6a]HH){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|C<3>,1|C<4>,1|H<1>}	106.4070	0.000	1	106.4070	0.000	1	106.4070	0.000	1	106.4070	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:3:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NCH)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]N)(S[5]C[5])(H){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]O)(NCH){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|N<3>,1|O<1>,2|C<3>}	103.1270	0.000	1	103.1270	0.000	1	103.1270	0.000	1	103.1270	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:1:	4:4:	C[6]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:	C[5](C[6]C[6]N[6])(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6]S[5]H)(C[5]C[5]HH)(H)	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH)	C[5](C[6]C[6]N[6])(N[5]C[5]H)(S[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	N[5](C[5]C[6]S[5]H)(C[5]C[5]HH)(H){1|C<3>,1|N<3>,2|H<1>}	S[5](C[5]C[6]N[5]H)(C[5]C[5]HH){1|C<3>,1|N<3>,3|H<1>}	107.4370	0.000	1	107.4370	0.000	1	107.4370	0.000	1	107.4973	0.500	4	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:1:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H){2|Cl<1>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){2|H<1>,3|C<3>}	108.3790	0.000	1	108.3790	0.000	1	107.5173	0.747	3	107.4973	0.500	4	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:1:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]HH)(H)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]H)(S[5]C[5])(H){2|C<3>,6|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]HH)(H){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){2|C<3>,3|H<1>}	106.6500	0.000	1	106.6500	0.000	1	107.5173	0.747	3	107.4973	0.500	4	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:1:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)	C[5](C[6a]C[6a]N[6a])(N[5]C[5]H)(S[5]C[5])(H){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H){1|C<3>,1|N<2>,2|C<4>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]CC){1|N<2>,2|C<3>,2|H<1>}	107.5230	0.000	1	107.5230	0.000	1	107.5173	0.747	3	107.4973	0.500	4	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:3:2:1:	4:4:3:	4:4:	C[6a]-3:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[5]-4:	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)	C[5](C[6a]C[6a]2)(N[5]C[5]C)(S[5]C[5])(H){1|O<2>,3|C<3>,4|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	S[5](C[5]C[6a]N[5]H)(C[5]C[5]HH){1|H<1>,4|C<3>}	105.8230	0.000	1	105.8230	0.000	1	105.8230	0.000	1	105.8230	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	3:4:2:1:	4:4:4:	4:4:	N[5]-3:C-4:S[5]-2:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[5]-4:	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H)	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO)	S[5](C[5]C[5]HH)(C[5]N[5]CH)	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]S[5]CH)(SC[6a]OO){2|H<1>}	S[5](C[5]C[5]HH)(C[5]N[5]CH){1|S<4>,2|H<1>}	106.5310	0.000	1	106.5310	0.000	1	106.5310	0.000	1	106.5310	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	5:SP3_SP3_SP3	C[5]	N[5]	S[5]	4:3:2:1:	4:4:1:	4:4:	C[5]-4:N[5]-3:S[5]-2:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[5]-4:	C[5](C[5]N[5]S[5]H)(N[5]C[5]H)(S[5]C[5])(H)	N[5](C[5]C[5]S[5]H)(C[5]C[5]HH)(H)	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH)	C[5](C[5]N[5]S[5]H)(N[5]C[5]H)(S[5]C[5])(H){2|C<4>,5|H<1>}	N[5](C[5]C[5]S[5]H)(C[5]C[5]HH)(H){1|N<3>,1|S<2>,3|H<1>}	S[5](C[5]C[5]N[5]H)(C[5]C[5]HH){1|N<3>,1|S<2>,4|H<1>}	107.2180	0.000	1	107.2180	0.000	1	107.2180	0.000	1	107.2180	0.000	1	106.1482	2.708	12	105.8622	3.649	93
474	542	891	6:SP3_SP2_SP3	C[5,5,6,6]	N[5,6,6]	S[5,6]	3:4:2:3:	4:4:3:	4:4:	N[5,6,6]-3:C[5,5]-4:S[5,6]-2:C[6]-3:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,5,6,6]-4:C[5,6,6]-4:	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O)	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O)	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,2|O<2>,3|H<1>}	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	109.6620	0.000	1	109.6620	0.000	1	109.6620	0.000	1	109.6620	0.000	1	109.6620	0.000	1	109.6620	0.000	1
474	542	891	6:SP3_SP3_SP3	C[5,5,6,6]	N[5,6,6]	S[5,6]	3:4:2:3:	4:4:3:	4:4:	N[5,6,6]-3:C[5,5]-4:S[5,6]-2:C[6]-3:	C[5,5,6,6]-4:C[5,6,6]-4:C[6]-3:	C[5,5,6,6]-4:C[5,6,6]-4:	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O)	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O)	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)	C[5,5,6,6](N[5,6,6]C[5,6,6]C[6])(C[5,5]C[5,5,6,6]HH)(S[5,6]C[5,6,6])(C[6]N[5,6]O){1|C<3>,1|O<1>,1|O<2>,2|H<1>,3|C<4>}	N[5,6,6](C[5,5,6,6]C[5,5]S[5,6]C[6])(C[5,6,6]C[5,5,6,6]C[6]H)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|S<2>,2|C<4>,2|O<2>,3|H<1>}	S[5,6](C[5,5,6,6]N[5,6,6]C[5,5]C[6])(C[5,6,6]C[5,5,6,6]C[6]H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,3|H<1>}	110.3600	0.000	1	110.3600	0.000	1	110.3600	0.000	1	110.3600	0.000	1	110.3600	0.000	1	110.3600	0.000	1
474	542	893	0:SP3_SP2_SP2	C[5,6]	N[5,6]	O	3:4:3:2:	4:4:3:	4:3:	N[5,6]-3:C[5]-4:C[6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-3:	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HO)(C[6]N[6]O)(OC)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]O)(C[6]C[6]O)	O(C[5,6]N[5,6]C[5]C[6])(CCO)	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HO)(C[6]N[6]O)(OC){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]O)(C[6]C[6]O){1|N<3>,1|O<1>,1|S<4>,2|H<1>,2|O<2>,3|C<3>}	O(C[5,6]N[5,6]C[5]C[6])(CCO)	110.3130	0.000	1	110.3130	0.000	1	110.3130	0.000	1	110.3130	0.000	1	110.3130	0.000	1	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:2:1:	3:3:4:	4:3:	N[5]-3:C[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]N[6a]2)(C[5]C[5]HO)	O(C[5]C[5]N[5]H)(CCO)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(OC)(H){2|C<3>,2|N<2>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]N[6a]2)(C[5]C[5]HO){1|H<1>,1|O<1>,4|C<3>}	O(C[5]C[5]N[5]H)(CCO)	110.5510	0.000	1	110.5510	0.000	1	110.5510	0.000	1	110.5510	0.000	1	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:2:1:	3:4:3:	4:3:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(OC)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5]H)(CN[6]O)	C[5](C[5,6a]C[5,6a]N[6a])(N[5]C[6a]C[5])(OC)(H){1|O<1>,2|C<3>,2|N<2>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O){1|H<1>,2|C<3>,2|N<2>}	O(C[5]C[5,6a]N[5]H)(CN[6]O)	107.1053	1.358	3	107.1053	1.844	3	107.1053	1.844	3	108.4605	3.007	6	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:2:1:	3:4:3:	4:3:	C[5]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	O(C[5]C[5]N[5]H)(CC[6a]O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5]H)(CC[6a]O)	109.8157	0.404	3	109.8157	0.163	3	109.8157	0.163	3	108.4605	3.007	6	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:2:1:	4:3:3:	4:3:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OC)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OC)(H){1|N<2>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5]H)(CCO)	110.1020	0.000	1	110.1020	0.000	1	110.1020	0.000	1	109.4147	0.365	3	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:2:1:	4:3:3:	4:3:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO)	O(C[5]C[5]N[5]H)(CCO)	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CCO){2|H<1>}	O(C[5]C[5]N[5]H)(CCO)	108.9660	0.000	1	108.9660	0.000	1	109.0710	0.022	2	109.4147	0.365	3	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:2:1:	4:3:3:	4:3:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C-3:	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO)	O(C[5]C[5]N[5]H)(CC[5]H)	C[5](C[5]C[5]H)(N[5]C[5]C)(OC)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(COO){1|C<4>,1|H<1>}	O(C[5]C[5]N[5]H)(CC[5]H)	109.1760	0.000	1	109.1760	0.000	1	109.0710	0.022	2	109.4147	0.365	3	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:3:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[4]-4:	C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(OC)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[4]C[4]2H)	O(C[5]C[5,6a]N[5]H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[4]C[5])(OC)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[4]C[4]2H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	O(C[5]C[5,6a]N[5]H)(CCO)	109.5000	0.000	1	109.5000	0.000	1	109.5000	0.000	1	109.5000	0.000	1	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:3:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CCO)	O(C[5]C[5,5]N[5]H)(CCO)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H){1|C<4>,2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CCO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5]H)(CCO)	105.9230	0.000	1	105.9230	0.000	1	105.9230	0.000	1	106.2933	0.192	4	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:3:	C[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-3:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	O(C[5]C[5]N[5]H)(CCO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5]H)(CCO)	105.9370	0.000	1	105.9370	0.000	1	106.4167	0.197	3	106.2933	0.192	4	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:3:	C[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-3:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(COO)	O(C[5]C[5]N[5]H)(CCO)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(COO){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5]H)(CCO)	106.6565	0.220	2	106.6565	0.048	2	106.4167	0.197	3	106.2933	0.192	4	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:2:1:	3:4:4:	4:3:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]S)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO)	O(C[5]C[5,5]N[5]H)(CC[6a]O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]S)(OC)(H){1|O<2>,3|C<3>,3|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5]H)(CC[6a]O)	105.9100	0.000	1	105.9100	0.000	1	105.9100	0.000	1	105.9100	0.000	1	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:2:1:	4:3:3:	4:3:	C[5,5,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:C-3:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(OC)(H)	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5]H)(CNO)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(OC)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5]H)(CNO)	107.3750	0.851	2	107.3750	0.725	2	107.3750	0.725	2	107.7313	0.743	3	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:2:1:	4:3:3:	4:3:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:N-3:	C[5]-4:C-3:	C[5](C[5]N[5]HO)(N[5]C[5]N)(OC)(H)	N[5](C[5]C[5]HO)(C[5]N[5]C)(NOO)	O(C[5]C[5]N[5]H)(CCO)	C[5](C[5]N[5]HO)(N[5]C[5]N)(OC)(H){1|C<4>}	N[5](C[5]C[5]HO)(C[5]N[5]C)(NOO){1|H<1>,1|O<2>}	O(C[5]C[5]N[5]H)(CCO)	108.4440	0.000	1	108.4440	0.000	1	108.4440	0.000	1	107.7313	0.743	3	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:2:1:	4:4:3:	4:3:	C[5]-4:N[5]-3:O-2:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C-3:	C[5](C[5]C[6a]O[5]C)(N[5]C[5,5]C)(OC)(H)	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO)	O(C[5]C[5]N[5]H)(CC[6a]O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5,5]C)(OC)(H){1|C<4>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5]N[5]O[5])(C[5]C[5]HO)(CCO){1|C<4>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5]H)(CC[6a]O)	108.4400	0.000	1	108.4400	0.000	1	108.4400	0.000	1	108.4400	0.000	1	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP2	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:3:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C-3:	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC)	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO)	O(C[5]C[5]N[5]C)(CCC)	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC){1|H<1>}	N[5](C[5]C[5]CO)(C[5]N[5]H)(SC[6a]OO){1|C<3>,1|H<1>}	O(C[5]C[5]N[5]C)(CCC)	103.9930	0.000	1	103.9930	0.000	1	103.9930	0.000	1	103.9930	0.000	1	107.8937	3.305	21	108.0037	3.414	22
474	542	893	0:SP3_SP2_SP3	C[3x5]	N[5,5]	O	4:4:3:2:	4:4:3:	4:1:	C[5,5,6]-4:C[5,5]-4:N[5,5]-3:O-2:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5]-4:H-1:	C[3x5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5]C[5]O[5]O)(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O)	O(C[3x5]C[5,5,6]C[5,5]N[5,5])(H)	C[3x5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5]C[5]O[5]O)(N[5,5]C[5]2)(OH){1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O){2|C<4>,3|H<1>,3|O<2>}	O(C[3x5]C[5,5,6]C[5,5]N[5,5])(H)	114.9420	0.000	1	114.9420	0.000	1	114.9420	0.000	1	112.4520	12.400	2	112.4520	12.400	2	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[3x5]	N[5,5]	O	4:4:3:2:	4:4:3:	4:1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:O-2:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5]-4:H-1:	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O)	O(C[3x5]C[5,5]2N[5,5])(H)	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(N[5,5]C[5]2)(OH){1|C<3>,1|O<2>,2|O<1>,4|H<1>}	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|O<2>,4|H<1>}	O(C[3x5]C[5,5]2N[5,5])(H)	109.9620	0.000	1	109.9620	0.000	1	109.9620	0.000	1	112.4520	12.400	2	112.4520	12.400	2	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	O	4:4:3:2:	4:4:3:	4:1:	C[5,5,6]-4:C[5,6]-4:N[5,6]-3:O-2:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:H-1:	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5,5,6]C[5,5,6]C[5,6]N[5,6])(H)	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,3|C<3>,8|H<1>}	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|H<1>,4|C<4>}	O(C[5,5,6]C[5,5,6]C[5,6]N[5,6])(H)	109.6630	0.325	2	109.6265	0.135	4	109.6265	0.135	4	109.6265	0.135	4	109.6265	0.135	4	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	O	4:4:3:2:	4:4:3:	4:1:	C[5,5,6]-4:C[5,6]-4:N[5,6]-3:O-2:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:H-1:	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5,5,6]C[5,5,6]C[5,6]N[5,6])(H)	C[5,5,6](C[5,5,6]C[6,6a]C[5,6]C[5])(C[5,6]C[5]C[6]C)(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,3|C<3>,9|H<1>}	N[5,6](C[5,5,6]C[5,5,6]C[5,6]O)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,4|C<4>,4|H<1>}	O(C[5,5,6]C[5,5,6]C[5,6]N[5,6])(H)	109.5900	0.542	2	109.6265	0.135	4	109.6265	0.135	4	109.6265	0.135	4	109.6265	0.135	4	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5,6]	N[5]	O	4:4:3:2:	4:3:3:	4:2:	C[3x5,6]-4:C[5,6]-4:N[5]-3:O-2:	C[5,5,6]-4:C[5]-3:C[6a]-3:	C[5,5,6]-4:O-2:	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(N[5]C[6a]C[5])(OO)	N[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5,5,6]C[3x5,6]C[5,6]N[5])(OC)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]H)(C[5,6]C[5,5,6]HH)(N[5]C[6a]C[5])(OO){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5](C[5,5,6]C[3x5,6]C[5,6]O)(C[5]C[5,5,6]O)(C[6a]C[6a]2){2|C<3>,4|C<4>,5|H<1>}	O(C[5,5,6]C[3x5,6]C[5,6]N[5])(OC)	109.6940	0.000	1	109.6940	0.000	1	109.6940	0.000	1	109.6940	0.000	1	109.6940	0.000	1	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	3:3:3:2:	4:3:2:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-3:O[5]-2:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(O[5]C[5])	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]O[5])(C[5]C[5]C)(OH){1|H<1>,1|O<1>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(O[5]C[5]){4|C<3>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.5430	0.000	1	112.5430	0.000	1	112.5430	0.000	1	112.5430	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH){1|O<1>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	110.7970	0.000	1	110.7970	0.000	1	110.7970	0.000	1	110.7970	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	3:4:3:2:	4:4:3:	4:1:	N[5,5]-3:C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:H-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]H)(OH)	N[5,5](C[5,5]C[5]2O)(C[5]C[5]CH)(C[5]C[5]O)	O(C[5,5]N[5,5]C[5]2)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]H)(OH){1|C<4>,1|O<1>,4|H<1>}	N[5,5](C[5,5]C[5]2O)(C[5]C[5]CH)(C[5]C[5]O){6|H<1>}	O(C[5,5]N[5,5]C[5]2)(H)	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	112.0560	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	3:4:4:	4:1:	C[3,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:H-1:	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH)	O(C[5,5]C[3,5]N[5,5]C[5])(H)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(C[5,5]C[3,5]N[5,5]C[5])(H)	114.0630	0.000	1	114.0630	0.000	1	114.0630	0.000	1	114.0630	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	4:3:3:	4:4:	C[5,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:N[5]-3:C[5]-3:	C[5,5]-4:C-4:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]N[5])(C[5]N[5]O)(OC)	N[5,5](C[5,5]C[5,5]C[5]O)(N[5]C[5,5]H)(C[5]N[5]S)	O(C[5,5]C[5,5]N[5,5]C[5])(CH3)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5]N[5])(C[5]N[5]O)(OC){1|C<3>,1|S<1>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]O)(N[5]C[5,5]H)(C[5]N[5]S){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5,5]C[5,5]N[5,5]C[5])(CH3)	113.3630	0.006	2	113.3630	0.000	2	113.3630	0.000	2	113.3630	0.000	2	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	4:3:4:	4:3:	C[3,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,6]-3:C[5]-4:	C[5,5]-4:C-3:	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]C)(OC)	N[5,5](C[5,5]C[3,5]C[5]O)(C[5,6]C[5,6]C[6])(C[5]C[3,5]HH)	O(C[5,5]C[3,5]N[5,5]C[5])(CHH)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]C)(OC){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[3,5]C[5]O)(C[5,6]C[5,6]C[6])(C[5]C[3,5]HH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	O(C[5,5]C[3,5]N[5,5]C[5])(CHH)	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	112.5520	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	4:4:3:	4:1:	C[5,6,6]-4:C[5,6a]-3:N[5,5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(OH)	N[5,5](C[5,5]C[5,6,6]C[5,6a]O)(C[5]C[5,3x6]HH)(C[5]C[5,6a]O)	O(C[5,5]C[5,6,6]C[5,6a]N[5,5])(H)	C[5,5](C[5,6,6]C[5,3x6]C[3x6]H)(C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(OH){1|O<1>,2|C<3>,4|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,6,6]C[5,6a]O)(C[5]C[5,3x6]HH)(C[5]C[5,6a]O){1|H<1>,2|C<3>,3|C<4>}	O(C[5,5]C[5,6,6]C[5,6a]N[5,5])(H)	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	112.3710	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	4:4:3:	4:4:	C[5,6]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C-4:	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC)	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H)	O(C[5,5]C[5,6]N[5,5]C[5])(CH3)	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5,5]C[5,6]N[5,5]C[5])(CH3)	113.3640	0.000	1	113.3640	0.000	1	113.3640	0.000	1	113.3640	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,5]	O	4:3:4:2:	4:3:4:	4:1:	C[3,5]-4:N[5,5]-3:C[5]-4:O-2:	C[5,5]-4:C[5,6]-3:C[5]-4:	C[5,5]-4:H-1:	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(OH)	N[5,5](C[5,5]C[3,5]C[5]O)(C[5,6]C[5,6]C[6])(C[5]C[3,5]HH)	O(C[5,5]C[3,5]N[5,5]C[5])(H)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(OH){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[3,5]C[5]O)(C[5,6]C[5,6]C[6])(C[5]C[3,5]HH){1|C<4>,1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(C[5,5]C[3,5]N[5,5]C[5])(H)	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	110.5220	0.000	1	112.4994	1.301	10	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,6]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[5,5]-4:O-2:	C[5,5]-4:C[6,6a]-3:C[5,6]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,6a]C[5]O)(OH)	N[5,6](C[5,5]C[5,6a]C[5,5]O)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])	O(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5,6a]C[5]O)(OH){1|C<4>,1|H<1>,6|C<3>}	N[5,6](C[5,5]C[5,6a]C[5,5]O)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]){1|O<2>,1|S<2>,3|H<1>,6|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	112.5300	0.000	1	112.5300	0.000	1	112.3065	0.100	2	112.3065	0.100	2	112.3065	0.100	2	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5,6]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[5,5]-4:O-2:	C[5,5]-4:C[6,6a]-3:C[5,6]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5]2O)(OH)	N[5,6](C[5,5]C[5,6a]C[5,5]O)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])	O(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[6,6a]C[5,6])(C[5,5]C[5]2O)(OH){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5,6](C[5,5]C[5,6a]C[5,5]O)(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]){1|O<2>,1|S<2>,3|H<1>,6|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5,6])(H)	112.0830	0.000	1	112.0830	0.000	1	112.3065	0.100	2	112.3065	0.100	2	112.3065	0.100	2	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	3:3:2:2:	4:4:3:	4:4:	N[5]-3:C[5,5]-3:O[5]-2:O-2:	C[5,5]-4:C[6]-4:C[5]-3:	C[5,5]-4:C-4:	C[5,5](N[5]C[5]C[6])(C[5,5]C[5]2)(O[5]C[5,5])(OC)	N[5](C[5,5]C[5,5]O[5]O)(C[6]C[6]2H)(C[5]C[5]O)	O(C[5,5]C[5,5]N[5]O[5])(CCHH)	C[5,5](N[5]C[5]C[6])(C[5,5]C[5]2)(O[5]C[5,5])(OC){1|O<1>,2|C<3>,3|C<4>,3|H<1>}	N[5](C[5,5]C[5,5]O[5]O)(C[6]C[6]2H)(C[5]C[5]O){4|H<1>,5|C<4>}	O(C[5,5]C[5,5]N[5]O[5])(CCHH)	105.7160	0.000	1	105.7160	0.000	1	105.7160	0.000	1	105.7160	0.000	1	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[5,5]-4:O-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]C)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH){1|H<1>,1|O<1>,6|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]C){1|O<2>,2|H<1>,6|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	112.1910	0.000	1	112.1910	0.000	1	112.8397	0.781	4	112.8397	0.781	4	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[5,5]-4:O-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]H)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]H){1|O<2>,2|H<1>,6|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	113.5315	0.653	2	113.5315	0.426	2	112.8397	0.781	4	112.8397	0.781	4	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[5,5]-4:O-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S){1|N<3>,1|O<2>,2|H<1>,5|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	112.1050	0.000	1	112.1050	0.000	1	112.8397	0.781	4	112.8397	0.781	4	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	3:4:3:2:	4:3:1:	4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:O-2:	C[5,5]-4:C[5,6]-3:H-1:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]H)(OH)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]C[5,6]C[6])(H)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]H)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]C[5,6]C[6])(H){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	111.9800	0.000	1	111.9800	0.000	1	111.9800	0.000	1	112.4440	0.431	2	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	3:4:3:2:	4:3:1:	4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(N[5]C[5]H)(OH)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5]N[5]O)(H)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O)(N[5]C[5]H)(OH){2|C<3>,2|H<1>,2|O<1>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	112.9080	0.000	1	112.9080	0.000	1	112.9080	0.000	1	112.4440	0.431	2	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	3:4:3:2:	4:3:3:	4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:O-2:	C[5,5]-4:C[5,6]-3:C[6a]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(OH)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]C[5,6]C[6])(C[6a]C[6a]2)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]C[5]O)(N[5]C[5,6]C[6a])(OH){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[5,6]C[5,6]C[6])(C[6a]C[6a]2){1|C<4>,1|O<2>,4|H<1>,6|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	107.6240	0.522	2	107.6240	0.272	2	107.6240	0.272	2	107.6240	0.272	2	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:3:3:2:	3:4:2:	4:1:	C[5,5]-4:N[5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:O-2:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH)	O(C[5,5]C[5,5]C[5]N[5])(H)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH){1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(C[5,5]C[5,5]C[5]N[5])(H)	115.9530	1.182	3	115.9530	1.396	3	115.9530	1.396	3	115.9530	1.396	3	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:3:3:2:	4:3:1:	4:1:	C[5,5,6]-4:C[5,6a]-3:N[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:	C[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(OH)	N[5](C[5,5]C[5,5,6]C[5,6a]O)(C[5]C[5,6]O)(H)	O(C[5,5]C[5,5,6]C[5,6a]N[5])(H)	C[5,5](C[5,5,6]C[5,6]N[5,6]C[6a])(C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(OH){1|N<3>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5,5]C[5,5,6]C[5,6a]O)(C[5]C[5,6]O)(H){1|H<1>,2|N<3>,3|C<3>}	O(C[5,5]C[5,5,6]C[5,6a]N[5])(H)	112.7565	0.156	2	112.7565	0.024	2	112.7565	0.024	2	112.9830	0.166	3	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:3:3:2:	4:3:1:	4:1:	C[5,5]-4:C[5]-3:N[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(N[5]C[5]H)(OH)	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H)	O(C[5,5]C[5,5]C[5]N[5])(H)	C[5,5](C[5,5]C[5,6a]N[5]O)(C[5]C[5,6a]O)(N[5]C[5]H)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	O(C[5,5]C[5,5]C[5]N[5])(H)	113.4360	0.000	1	113.4360	0.000	1	113.4360	0.000	1	112.9830	0.166	3	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:3:3:2:	4:3:4:	4:1:	C[5,5]-4:N[5]-3:N[5]-3:O-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:H-1:	C[5,5](C[5,5]N[5]2O)(N[5]C[5]C)2(OH)	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH)	O(C[5,5]C[5,5]N[5]2)(H)	C[5,5](C[5,5]N[5]2O)(N[5]C[5]C)2(OH){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]O)(C[5]N[5]O)(CN[5]HH){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	O(C[5,5]C[5,5]N[5]2)(H)	110.6153	2.485	4	110.6153	6.177	4	110.6153	6.177	4	110.6153	6.177	4	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:4:3:2:	3:4:1:	4:1:	C[5,5]-4:C[5]-4:N[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6a]C[5,6]O)(C[5]C[5,6]CC)(N[5]C[5,6a]H)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(H)	O(C[5,5]C[5,5]C[5]N[5])(H)	C[5,5](C[5,5]C[5,6a]C[5,6]O)(C[5]C[5,6]CC)(N[5]C[5,6a]H)(OH){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(H){1|H<1>,1|O<2>,2|C<3>,4|C<4>}	O(C[5,5]C[5,5]C[5]N[5])(H)	111.9810	0.000	1	111.9810	0.000	1	111.9810	0.000	1	111.9810	0.000	1	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:4:3:2:	4:3:1:	4:1:	C[5,5]-4:C[5]-4:N[5]-3:O-2:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6]N[5]H)(C[5]C[5,6]HH)(N[5]C[5]H)(OH)	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H)	O(C[5,5]C[5,5]C[5]N[5])(H)	C[5,5](C[5,5]C[5,6]N[5]H)(C[5]C[5,6]HH)(N[5]C[5]H)(OH){1|O<1>,2|N<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(H){2|C<4>,4|H<1>}	O(C[5,5]C[5,5]C[5]N[5])(H)	108.1870	0.000	1	108.1870	0.000	1	108.1870	0.000	1	108.1870	0.000	1	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:4:3:2:	4:3:4:	4:1:	C[5,5]-4:C[5,6]-4:N[5]-3:O-2:	C[5,5]-4:C[5,6a]-3:S-4:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(OH)	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO)	O(C[5,5]C[5,5]C[5,6]N[5])(H)	C[5,5](C[5,5]C[5,6a]C[5]C)(C[5,6]C[5,6]C[6]H)(N[5]C[5,6a]S)(OH){1|C<4>,3|H<1>,4|C<3>}	N[5](C[5,5]C[5,5]C[5,6]O)(C[5,6a]C[5,6a]C[6a])(SC[6a]OO){2|H<1>,3|C<3>,3|C<4>}	O(C[5,5]C[5,5]C[5,6]N[5])(H)	110.7860	0.000	1	110.7860	0.000	1	110.7860	0.000	1	111.0207	1.205	4	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,5]	N[5]	O	4:4:3:2:	4:3:4:	4:1:	C[5,5]-4:C[5]-4:N[5]-3:O-2:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6]N[5]H)(C[5]C[5,6]HH)(N[5]C[5]C)(OH)	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(CH3)	O(C[5,5]C[5,5]C[5]N[5])(H)	C[5,5](C[5,5]C[5,6]N[5]H)(C[5]C[5,6]HH)(N[5]C[5]C)(OH){1|O<1>,2|N<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]O)(C[5]N[5]O)(CH3){2|C<4>,4|H<1>}	O(C[5,5]C[5,5]C[5]N[5])(H)	111.0990	1.331	3	111.0990	1.771	3	111.0990	1.771	3	111.0207	1.205	4	111.6292	7.571	25	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6,6]	N[5,6]	O	4:3:4:2:	4:3:3:	4:1:	C[5,6,6]-4:N[5,6]-3:C[6,6]-4:O-2:	C[5,6,6]-4:C[5,6]-3:C[6]-3:	C[5,6,6]-4:H-1:	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5,6]C[6])(C[6,6]C[6]2C)(OH)	N[5,6](C[5,6,6]C[5,6,6]C[6,6]O)(C[5,6]C[5,6]C[6])(C[6]C[6]H)	O(C[5,6,6]C[5,6,6]C[6,6]N[5,6])(H)	C[5,6,6](C[5,6,6]C[5,6]C[6]C)(N[5,6]C[5,6]C[6])(C[6,6]C[6]2C)(OH){2|N<3>,3|C<3>,7|H<1>}	N[5,6](C[5,6,6]C[5,6,6]C[6,6]O)(C[5,6]C[5,6]C[6])(C[6]C[6]H){1|N<3>,3|C<3>,3|C<4>,3|H<1>}	O(C[5,6,6]C[5,6,6]C[6,6]N[5,6])(H)	110.4600	0.000	1	110.4600	0.000	1	110.4600	0.000	1	110.4600	0.000	1	110.4600	0.000	1	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[5a,6]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[5a,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]C[5a,6]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[5a,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){1|N<3>,2|H<1>,3|C<3>}	O(C[5,6]C[5,6a]C[5a,6]N[5,6])(H)	111.6280	0.000	1	111.6280	0.000	1	111.6280	0.000	1	110.3967	2.794	9	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	108.5233	1.720	3	110.2428	2.949	8	110.2428	2.949	8	110.3967	2.794	9	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	111.2744	0.368	5	110.2428	2.949	8	110.2428	2.949	8	110.3967	2.794	9	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:3:2:	4:3:4:	4:4:	C[5,6a]-3:N[5,6]-3:C[6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:C-4:	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5]C[6])(C[6]C[6]O)(OC)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]N[5,6]C[6])(CH3)	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(N[5,6]C[5]C[6])(C[6]C[6]O)(OC){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5,6]C[5,6a]N[5,6]C[6])(CH3)	112.6490	0.000	1	112.6490	0.000	1	112.6490	0.000	1	112.6490	0.000	1	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]CH)	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]CH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	113.0070	0.000	1	113.0070	0.000	1	111.9095	2.409	2	111.1860	1.636	4	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6]CH)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	110.8120	0.000	1	110.8120	0.000	1	111.9095	2.409	2	111.1860	1.636	4	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:4:2:	4:3:4:	4:1:	N[5,6]-3:C[6]-3:C[5]-4:O-2:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(OH)	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]O)(C[5]C[5]CH)	O(C[5,6]N[5,6]C[5]C[6])(H)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(OH){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|H<1>}	O(C[5,6]N[5,6]C[5]C[6])(H)	110.4625	0.636	2	110.4625	0.404	2	110.4625	0.404	2	111.1860	1.636	4	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:4:2:	4:4:3:	4:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:O-2:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HO)(OH)	N[5,6](C[5,6]C[5,6a]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5,6a]O)	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HO)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6]O)(C[6]C[6,6a]HH)(C[5]C[5,6a]O){1|H<1>,1|O<2>,4|C<3>}	O(C[5,6]C[5,6a]N[5,6]C[6])(H)	111.7530	0.000	1	111.7530	0.000	1	111.7530	0.000	1	109.5060	7.193	4	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:3:4:2:	4:4:3:	4:1:	N[5,6]-3:C[5]-3:C[6]-4:O-2:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]CC)(OH)	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O)	O(C[5,6]N[5,6]C[5]C[6])(H)	C[5,6](N[5,6]C[5]C[6])(C[5]C[6a]C[5])(C[6]C[6]CC)(OH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,3|C<4>,3|H<1>}	O(C[5,6]N[5,6]C[5]C[6])(H)	108.7570	2.725	3	108.7570	7.423	3	108.7570	7.423	3	109.5060	7.193	4	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	3:4:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[5,6]-4:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[5]H)(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|C<3>,6|H<1>}	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|C<3>,2|C<4>,3|H<1>}	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	110.8300	0.000	1	110.8300	0.000	1	110.8300	0.000	1	110.8300	0.000	1	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	4:3:2:2:	4:4:3:	4:1:	C[5,6]-4:N[5,6]-3:O[5]-2:O-2:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5]C[6])(O[5]C[5])(OH)	N[5,6](C[5,6]C[5,6]O[5]O)(C[6]C[6]CH)(C[5]C[5]O)	O(C[5,6]C[5,6]N[5,6]O[5])(H)	C[5,6](C[5,6]N[5,6]C[5]H)(N[5,6]C[5]C[6])(O[5]C[5])(OH){1|C<3>,1|N<3>,1|O<1>,3|H<1>,4|C<4>}	N[5,6](C[5,6]C[5,6]O[5]O)(C[6]C[6]CH)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,2|N<3>}	O(C[5,6]C[5,6]N[5,6]O[5])(H)	113.0545	0.274	2	113.0545	0.075	2	113.0545	0.075	2	113.0545	0.075	2	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5,6]	O	4:3:3:2:	4:3:4:	4:1:	C[5,6]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6]C[5,6a]N[5,6]O)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	C[5,6](C[5,6]C[5,6a]N[5,6]O)(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,3|H<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6]O)(C[5]C[5,6a]O)(C[6]C[6]HH){1|N<3>,1|O<2>,2|H<1>,3|C<3>}	O(C[5,6]C[5,6a]C[5,6]N[5,6])(H)	111.6265	0.391	2	111.6265	0.153	2	111.6265	0.153	2	111.6265	0.153	2	110.8339	3.307	23	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5]	O	2:4:3:2:	4:3:4:	4:4:	O[5,6]-2:C[6]-4:N[5]-3:O-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C-4:	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(N[5]C[5]C)(OC)	N[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]N[5])(CCHH)	O(C[5,6]O[5,6]C[6]N[5])(CH3)	C[5,6](O[5,6]C[5,6])(C[6]C[6]HH)(N[5]C[5]C)(OC){1|C<4>,1|N<3>,3|H<1>}	N[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6]N[5])(CCHH){3|H<1>,4|C<4>}	O(C[5,6]O[5,6]C[6]N[5])(CH3)	112.5165	0.194	2	112.5165	0.038	2	112.5165	0.038	2	112.5165	0.038	2	112.2609	3.907	9	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5]	O	3:3:2:2:	4:3:4:	4:4:	C[5,6]-3:N[5]-3:O[6]-2:O-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C-4:	C[5,6](C[5,6]C[5]C[6])(N[5]C[5]C)(O[6]C[6])(OC)	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3)	O(C[5,6]C[5,6]N[5]O[6])(CCHH)	C[5,6](C[5,6]C[5]C[6])(N[5]C[5]C)(O[6]C[6])(OC){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]O)(CC3){1|C<3>,2|C<4>}	O(C[5,6]C[5,6]N[5]O[6])(CCHH)	114.3547	0.320	3	114.3547	0.102	3	114.3547	0.102	3	114.3547	0.102	3	112.2609	3.907	9	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5]	O	3:4:3:2:	4:3:1:	4:1:	C[6,6a]-3:C[5,6]-4:N[5]-3:O-2:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6,6]N[5]O)(N[5]C[5]H)(OH)	N[5](C[5,6]C[6,6a]C[5,6]O)(C[5]N[5]O)(H)	O(C[5,6]C[6,6a]C[5,6]N[5])(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6,6]N[5]O)(N[5]C[5]H)(OH){1|N<2>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5,6]C[6,6a]C[5,6]N[5])(H)	112.1400	0.000	1	112.1400	0.000	1	112.1400	0.000	1	112.1400	0.000	1	112.2609	3.907	9	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5]	O	4:3:3:2:	4:3:1:	4:1:	C[5,6]-4:C[6,6]-3:N[5]-3:O-2:	C[5,6]-4:C[5]-3:H-1:	C[5,6]-4:H-1:	C[5,6](C[5,6]C[6,6a]N[5]O)(C[6,6]C[6,6]C[6])(N[5]C[5]H)(OH)	N[5](C[5,6]C[5,6]C[6,6]O)(C[5]N[5]O)(H)	O(C[5,6]C[5,6]C[6,6]N[5])(H)	C[5,6](C[5,6]C[6,6a]N[5]O)(C[6,6]C[6,6]C[6])(N[5]C[5]H)(OH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[5,6]C[6,6]O)(C[5]N[5]O)(H){1|H<1>,1|O<2>,3|C<3>}	O(C[5,6]C[5,6]C[6,6]N[5])(H)	109.0170	0.000	1	109.0170	0.000	1	109.0170	0.000	1	109.0170	0.000	1	112.2609	3.907	9	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5]	O	4:3:4:2:	4:3:3:	4:1:	C[5,6]-4:N[5]-3:C[6]-4:O-2:	C[5,6]-4:C[6a]-3:C[5]-3:	C[5,6]-4:H-1:	C[5,6](C[5,6]C[6]S[5]C)(N[5]C[6a]C[5])(C[6]C[6]HH)(OH)	N[5](C[5,6]C[5,6]C[6]O)(C[6a]C[6a]2)(C[5]S[5]S)	O(C[5,6]C[5,6]C[6]N[5])(H)	C[5,6](C[5,6]C[6]S[5]C)(N[5]C[6a]C[5])(C[6]C[6]HH)(OH){1|C<4>,1|H<1>,1|O<1>,1|S<1>,3|C<3>}	N[5](C[5,6]C[5,6]C[6]O)(C[6a]C[6a]2)(C[5]S[5]S){2|C<4>,3|C<3>,4|H<1>}	O(C[5,6]C[5,6]C[6]N[5])(H)	109.7340	0.000	1	109.7340	0.000	1	109.7340	0.000	1	109.7340	0.000	1	112.2609	3.907	9	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5,6]	N[5]	O	4:4:3:2:	4:3:4:	4:1:	C[3,5,6]-4:C[6]-4:N[5]-3:O-2:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:H-1:	C[5,6](C[3,5,6]C[3,5]C[3,6]O)(C[6]C[6]HH)(N[5]C[5]C)(OH)	N[5](C[5,6]C[3,5,6]C[6]O)(C[5]C[3,5]O)(CC[6a]HH)	O(C[5,6]C[3,5,6]C[6]N[5])(H)	C[5,6](C[3,5,6]C[3,5]C[3,6]O)(C[6]C[6]HH)(N[5]C[5]C)(OH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5,6]C[3,5,6]C[6]O)(C[5]C[3,5]O)(CC[6a]HH){1|O<2>,2|C<4>,3|H<1>}	O(C[5,6]C[3,5,6]C[6]N[5])(H)	111.3600	0.000	1	111.3600	0.000	1	111.3600	0.000	1	111.3600	0.000	1	112.2609	3.907	9	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5,5]	O	3:3:3:2:	4:3:4:	4:1:	N[5,5]-3:C[5]-3:C[6a]-3:O-2:	C[5]-4:C[5,5]-3:C[5]-4:	C[5]-4:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C[6])(C[6a]C[6a]2)(OH)	N[5,5](C[5]C[6a]C[5]O)(C[5,5]C[5]N[5])(C[5]C[5]HH)	O(C[5]N[5,5]C[6a]C[5])(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]C[6])(C[6a]C[6a]2)(OH){1|C<4>,1|N<3>,4|H<1>,5|C<3>}	N[5,5](C[5]C[6a]C[5]O)(C[5,5]C[5]N[5])(C[5]C[5]HH){3|H<1>,4|C<3>}	O(C[5]N[5,5]C[6a]C[5])(H)	107.8450	0.000	1	107.8450	0.000	1	107.8450	0.000	1	107.8450	0.000	1	107.8450	0.000	1	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5,6]	O	3:3:2:1:	4:4:3:	4:1:	C[5,6a]-3:N[5,6]-3:O-2:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)(H)	N[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HO)(C[6]N[6]S)	O(C[5]C[5,6a]N[5,6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)(H){1|C<4>,1|N<3>,1|S<1>,2|C<3>,2|H<1>}	N[5,6](C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HO)(C[6]N[6]S){3|C<3>,3|H<1>}	O(C[5]C[5,6a]N[5,6]H)(H)	112.7675	0.170	2	112.7675	0.029	2	112.7675	0.029	2	112.7675	0.029	2	111.2558	3.376	4	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5,6]	O	3:3:3:2:	4:3:3:	4:4:	N[5,6]-3:C[6a]-3:C[5]-3:O-2:	C[5]-4:C[5,6]-3:C[6]-3:	C[5]-4:C-4:	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(OC)	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H)	O(C[5]N[5,6]C[6a]C[5])(CH3)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(OC){1|N<2>,3|C<3>,4|H<1>}	N[5,6](C[5]C[6a]C[5]O)(C[5,6]N[5]N[6])(C[6]C[6]H){1|N<2>,2|H<1>,3|C<3>}	O(C[5]N[5,6]C[6a]C[5])(CH3)	110.4360	0.000	1	110.4360	0.000	1	110.4360	0.000	1	110.4360	0.000	1	111.2558	3.376	4	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5,6]	O	3:4:2:1:	3:4:4:	4:4:	N[5,6]-3:P[5]-4:O-2:H-1:	C[5,6,6a]-3:C[5]-4:C[6]-4:	C[5]-4:C-4:	C[5](N[5,6]C[5,6,6a]C[6])(P[5]C[5,6a]C[6a]Rh)(OC)(H)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]P[5]HO)(C[6]C[6]CH)	O(C[5]N[5,6]P[5]H)(CCCH)	C[5](N[5,6]C[5,6,6a]C[6])(P[5]C[5,6a]C[6a]Rh)(OC)(H){1|H<1>,2|C<4>,4|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]P[5]HO)(C[6]C[6]CH){1|Rh<4>,1|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5,6]P[5]H)(CCCH)	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	109.0520	0.000	1	111.2558	3.376	4	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	3:4:3:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O){1|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	112.6810	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	3:4:3:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(OC)(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O)	O(C[5]C[5,6a]N[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5a]C[5])(OC)(H){1|H<1>,1|N<2>,1|O<1>,1|S<2>,2|C<3>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5,6a]HO)(C[5]C[5,6a]O){4|C<3>}	O(C[5]C[5,6a]N[5]H)(CCHH)	114.2350	0.000	1	114.2350	0.000	1	114.2350	0.000	1	111.9168	8.662	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	3:4:3:	4:4:	N[5]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])2(OC[5])(H)	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O)	O(C[5]N[5]2H)2	C[5](N[5]C[6a]C[5])2(OC[5])(H){2|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HO)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	O(C[5]N[5]2H)2	111.3372	3.051	4	111.3372	9.311	4	111.3372	9.311	4	111.9168	8.662	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	3:4:4:	4:2:	C[5,6]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:S[5]-4:	C[5]-4:O-2:	C[5](C[5,6]C[5,6]C[6])(N[5]C[6a]S[5])(OO)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO)	O(C[5]C[5,6]N[5]H)(OH)	C[5](C[5,6]C[5,6]C[6])(N[5]C[6a]S[5])(OO)(H){1|C<3>,1|N<2>,2|C<4>,2|H<1>,2|O<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5,6]HO)(S[5]C[5,6]OO){1|H<1>,2|C<3>,2|C<4>}	O(C[5]C[5,6]N[5]H)(OH)	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	3:4:4:	4:3:	C[5]-3:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	O(C[5]C[5]N[5]H)(CCO)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(OC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5]H)(CCO)	111.0690	0.000	1	111.0690	0.000	1	111.0690	0.000	1	111.0690	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	3:4:4:	4:4:	N[5]-3:N[5]-3:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:C-4:	C[5](N[5]C[6a]C[5])2(OC)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HO)	O(C[5]N[5]2H)(CH3)	C[5](N[5]C[6a]C[5])2(OC)(H){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]HO){2|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5]2H)(CH3)	111.3455	4.832	2	111.3455	23.345	2	111.3455	23.345	2	111.3455	23.345	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:1:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(OC)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]N[5]H)(CH3)	C[5](C[5,6a]C[5a,6a]C[5,6a])(N[5]C[5]H)(OC)(H){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(H){2|C<3>}	O(C[5]C[5,6a]N[5]H)(CH3)	112.7540	0.000	1	112.7540	0.000	1	112.7540	0.000	1	112.7540	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|N<2>,2|H<1>,3|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	112.1895	0.008	2	112.2135	0.001	4	112.2135	0.001	4	112.2135	0.001	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(OH)(H){1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,4|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	112.2375	0.004	2	112.2135	0.001	4	112.2135	0.001	4	112.2135	0.001	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:1:	C[5,6]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]2)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5]H)(H)	C[5](C[5,6]C[5,6]2)(N[5]C[5]C)(OH)(H){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3){1|C<3>,1|C<4>}	O(C[5]C[5,6]N[5]H)(H)	112.7110	0.000	1	112.7110	0.000	1	112.7110	0.000	1	112.5305	0.526	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[5,5,6]HH)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OH)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[5,5,6]HH){2|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	112.0860	0.110	2	112.0860	0.012	2	111.6407	0.601	3	112.5305	0.526	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OH)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	110.7500	0.000	1	110.7500	0.000	1	111.6407	0.601	3	112.5305	0.526	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6]-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OH)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6]C[6]2H)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C[6])(OH)(H){1|C<3>,1|N<2>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6]C[6]2H){1|C<3>,1|N<2>,2|C<4>,4|H<1>}	O(C[5]C[5,6a]N[5]H)(H)	112.7810	0.000	1	112.7810	0.000	1	112.7810	0.000	1	112.5305	0.526	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:1:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(OH)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|H<1>,1|O<2>}	O(C[5]C[5]N[5]H)(H)	112.7375	0.136	2	112.7375	0.019	2	112.9037	0.150	6	112.5305	0.526	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:1:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H){1|Br<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|Br<1>,1|S<2>}	O(C[5]C[5]N[5]H)(H)	113.5710	0.000	1	112.9868	0.216	4	112.9037	0.150	6	112.5305	0.526	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:1:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]S)(N[5]C[5]C)(OH)(H){1|Cl<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|Cl<1>,1|S<2>}	O(C[5]C[5]N[5]H)(H)	112.7920	0.310	3	112.9868	0.216	4	112.9037	0.150	6	112.5305	0.526	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5]H)(CC[6a]2H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5]H)(CC[6a]2H)	111.9563	1.726	3	111.9563	2.978	3	111.9563	2.978	3	112.4010	1.996	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:4:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5]H)(CH3)	C[5](C[5]C[5a]C[5])(N[5]C[5]C)(OC)(H){1|Cl<1>,1|C<3>,1|O<1>,1|S<2>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3){1|Cl<1>,1|C<3>}	O(C[5]C[5]N[5]H)(CH3)	112.5470	0.000	1	112.5470	0.000	1	113.0680	0.543	2	112.4010	1.996	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:3:4:	4:4:	C[5]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5]H)(CH3)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(OC)(H){1|Cl<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CH3){1|Cl<1>,1|C<3>}	O(C[5]C[5]N[5]H)(CH3)	113.5890	0.000	1	113.5890	0.000	1	113.0680	0.543	2	112.4010	1.996	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:1:	4:4:3:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5,6a]HO)2(CNS)	O(C[5]C[5,6a]N[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(OC)(H){1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HO)2(CNS){2|C<3>}	O(C[5]C[5,6a]N[5]H)(CH3)	110.9910	3.763	2	110.9910	14.162	2	110.9910	14.162	2	110.9910	14.162	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:2:	4:3:4:	4:4:	C[6a]-3:N[5]-3:S[5]-2:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C-4:	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC)	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO)	O(C[5]C[6a]N[5]S[5])(CH3)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(S[5]C[5])(OC){3|C<3>,3|H<1>}	N[5](C[5]C[6a]S[5]O)(C[5]C[5]H)(SC[6a]OO){3|C<3>}	O(C[5]C[6a]N[5]S[5])(CH3)	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:2:4:	4:3:2:	4:4:	C[5,6a]-3:N[5]-3:O-2:C-4:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[6]-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5]C)(C[6]C[6]2H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(OC[6])(CF3){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5]C)(C[6]C[6]2H)	113.9320	0.000	1	113.9320	0.000	1	113.9320	0.000	1	113.9320	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,1|O<2>,2|H<1>,6|C<3>}	N[5](C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O){1|H<1>,1|N<2>,6|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	111.2880	0.000	1	111.2880	0.000	1	111.2880	0.000	1	111.2880	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	3:4:4:	4:1:	C[5]-3:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3){1|H<1>,1|N<2>,4|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	107.4960	0.000	1	107.4960	0.000	1	107.4960	0.000	1	107.4960	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:1:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]H)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(H){4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	111.6859	1.122	8	111.6859	1.259	8	111.6859	1.259	8	111.6002	2.755	10	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:1:	4:1:	C[5]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH){1|C<4>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){2|C<4>}	O(C[5]C[5]N[5]C)(H)	114.0580	0.000	1	114.0580	0.000	1	114.0580	0.000	1	111.6002	2.755	10	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:1:	4:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]H)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]H)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H){1|H<1>,3|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	108.4570	0.000	1	108.4570	0.000	1	108.4570	0.000	1	111.6002	2.755	10	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:2:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	112.9440	0.000	1	112.9440	0.000	1	112.9440	0.000	1	112.6355	0.190	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:2:	4:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]O)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(OC){1|H<1>,3|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	112.3270	0.000	1	112.3270	0.000	1	112.3270	0.000	1	112.6355	0.190	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|Br<1>,1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.5150	0.000	1	110.6875	0.248	4	110.6875	0.248	4	110.6130	0.214	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|N<2>,1|O<1>,3|H<1>,5|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.4035	0.073	2	110.6875	0.248	4	110.6875	0.248	4	110.6130	0.214	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,3|H<1>,6|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(C[6a]C[6a]2){2|H<1>,6|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	111.4280	0.000	1	110.6875	0.248	4	110.6875	0.248	4	110.6130	0.214	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:3:	4:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(OH){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]C)(CHO){1|H<1>,3|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	110.3150	0.000	1	110.3150	0.000	1	110.3150	0.000	1	110.6130	0.214	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[5a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[5a]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]C[5a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]O[5a])(N[5]C[5]C)(OH){1|Cl<1>,1|H<1>,1|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]O)(C[5]C[5,6a]O)(CCHH){1|O<2>,3|C<3>}	O(C[5]C[5,6a]C[5a]N[5])(H)	112.7520	0.000	1	112.7520	0.000	1	112.7520	0.000	1	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCCH)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCCH){4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.8030	0.000	1	110.8030	0.000	1	110.3573	0.375	6	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CCHH){4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.2730	0.000	1	110.2730	0.000	1	110.3573	0.375	6	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|Br<1>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	109.2290	0.000	1	110.2670	0.545	4	110.3573	0.375	6	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|N<2>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.4485	0.190	2	110.2670	0.545	4	110.3573	0.375	6	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(CC[6a]HH){4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.9420	0.000	1	110.2670	0.545	4	110.3573	0.375	6	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH)	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO)	O(C[5]C[5,6a]C[6a]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]S)(OH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]O)(C[5]C[5,6a]O)(SC[6a]OO){4|C<3>}	O(C[5]C[5,6a]C[6a]N[5])(H)	110.1950	0.000	1	110.1950	0.000	1	110.1950	0.000	1	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	112.2380	0.000	1	112.2380	0.000	1	113.3930	1.001	3	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]N)(CC3)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH){1|H<1>,1|N<2>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]N)(CC3){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	113.9705	0.015	2	113.9705	0.000	2	113.3930	1.001	3	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:1:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(N[5]C[5]C)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(CC[6a]HH){1|H<1>,3|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	110.4940	0.000	1	110.4940	0.000	1	110.4940	0.000	1	111.3137	2.393	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:4:	C[6a]-3:C[5]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C-4:	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO)	O(C[5]C[6a]C[5]N[5])(CCHH)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]Br)(N[5]C[5]S)(OC){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(SC[6a]OO){1|Br<1>,1|C<4>,2|C<3>}	O(C[5]C[6a]C[5]N[5])(CCHH)	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.7580	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:4:3:	4:1:	C[5]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH){1|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	O(C[5]C[5]N[5]C)(H)	113.3510	0.000	1	113.3510	0.000	1	113.3510	0.000	1	113.3510	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:3:2:	4:4:4:	4:2:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-4:S[5]-4:	C[5]-4:O-2:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO)	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO)	O(C[5]C[5,6a]N[5]C)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5,6a]N[5]C)(OC)	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	112.7070	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	3:3:4:	4:1:	N[5]-3:C[5]-3:C-4:O-2:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CH3)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO)	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(CH3)(OH){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CO){1|O<1>,3|H<1>,4|C<3>}	O(C[5]C[5]N[5]C)(H)	112.2440	0.000	1	112.2440	0.000	1	112.2440	0.000	1	110.4300	6.581	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	3:3:4:	4:1:	N[5]-3:C[5]-3:C-4:O-2:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CO)	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH){4|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CO){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	O(C[5]C[5]N[5]C)(H)	108.6160	0.000	1	108.6160	0.000	1	108.6160	0.000	1	110.4300	6.581	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	3:4:4:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(CCHH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(CCHH){1|O<1>,3|C<3>}	O(C[5]C[5]N[5]C)(H)	111.5390	1.175	2	111.5390	1.381	2	111.5390	1.381	2	111.5390	1.381	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH){1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<4>,1|O<2>}	O(C[5]C[5]N[5]C)(H)	111.9960	0.000	1	111.9960	0.000	1	112.0500	0.006	2	112.0500	0.006	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH){1|C<3>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<3>,1|H<1>}	O(C[5]C[5]N[5]C)(H)	112.1040	0.000	1	112.1040	0.000	1	112.0500	0.006	2	112.0500	0.006	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:1:	4:4:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC)	N[5](C[5]C[5]CO)(C[5]C[5]C)(H)	O(C[5]C[5]N[5]C)(CCHH)	C[5](C[5]C[5]O)(N[5]C[5]H)(CC3)(OC){1|C<3>,1|C<4>}	N[5](C[5]C[5]CO)(C[5]C[5]C)(H){1|C<3>,1|O<1>}	O(C[5]C[5]N[5]C)(CCHH)	111.4180	0.819	2	111.4180	0.670	2	111.4180	0.670	2	111.7765	0.363	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:1:	4:4:	N[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:	C[5](N[5]C[5]H)2(CH3)(OC)	N[5](C[5]N[5]CO)(C[5]C[5]O)(H)	O(C[5]N[5]2C)(CH3)	C[5](N[5]C[5]H)2(CH3)(OC){2|O<1>}	N[5](C[5]N[5]CO)(C[5]C[5]O)(H){1|H<1>,1|O<1>}	O(C[5]N[5]2C)(CH3)	111.9557	0.502	4	111.9557	0.252	4	111.9557	0.252	4	111.7765	0.363	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:2:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5]C)(H)	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>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	113.1380	0.000	1	113.1380	0.000	1	113.1380	0.000	1	113.1380	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:3:	4:1:	N[5]-3:C[6a]-3:C[5]-4:O-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]HH)(OH)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]S[5]N)	O(C[5]C[6a]C[5]N[5])(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]S[5]HH)(OH){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]S[5]N){1|C<4>,3|H<1>,4|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	105.1610	0.000	1	105.1610	0.000	1	105.1610	0.000	1	105.1610	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:3:	4:4:	N[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:C-4:	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC)	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH)	O(C[5]N[5,6a]N[5]C)(CH3)	C[5](N[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OC){2|C<3>,2|O<1>}	N[5](C[5]N[5,6a]CO)(C[5]C[5,6a]O)(CCH){2|C<3>}	O(C[5]N[5,6a]N[5]C)(CH3)	111.6310	0.000	1	111.6310	0.000	1	111.6310	0.000	1	111.6310	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CCHH)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5]C)(H)	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>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	109.4865	0.177	2	109.4865	0.032	2	111.0057	0.922	10	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){1|Cl<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	111.4900	0.000	1	111.4900	0.000	1	111.0057	0.922	10	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	111.2865	0.240	2	111.2865	0.057	2	111.0057	0.922	10	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CH3){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	110.9645	0.032	2	110.9645	0.001	2	111.0057	0.922	10	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CC[6a]HH)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CH3)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	110.6740	0.000	1	110.6740	0.000	1	111.0057	0.922	10	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHN)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CHHN)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	112.2090	0.440	2	112.2090	0.193	2	111.0057	0.922	10	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>}	O(C[5]C[5]N[5]C)(H)	108.1370	0.000	1	108.1370	0.000	1	108.2990	1.906	4	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCHH)(OH){1|H<1>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){2|H<1>}	O(C[5]C[5]N[5]C)(H)	110.2110	0.000	1	110.2110	0.000	1	108.2990	1.906	4	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH)	N[5](C[5]C[5]CO)(C[5]N[5]S)(CCHH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH){1|C<4>,1|S<1>}	N[5](C[5]C[5]CO)(C[5]N[5]S)(CCHH){1|C<4>,1|O<1>}	O(C[5]C[5]N[5]C)(H)	107.4240	0.711	2	107.4240	0.506	2	108.2990	1.906	4	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:1:	N[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](N[5]C[5]C)2(CC[6a]HH)(OH)	N[5](C[5]N[5]CO)(C[5]C[5]O)(CH3)	O(C[5]N[5]2C)(H)	C[5](N[5]C[5]C)2(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]N[5]CO)(C[5]C[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>}	O(C[5]N[5]2C)(H)	109.1255	0.706	2	109.1255	0.499	2	109.1255	0.499	2	110.0940	2.506	16	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:4:	4:4:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC)	N[5](C[5]C[5]CO)(C[5]C[5]C)(CH3)	O(C[5]C[5]N[5]C)(CH3)	C[5](C[5]C[5]C)(N[5]C[5]C)(CH3)(OC){1|C<2>,1|C<3>}	N[5](C[5]C[5]CO)(C[5]C[5]C)(CH3){1|C<2>,1|C<3>}	O(C[5]C[5]N[5]C)(CH3)	109.0240	0.000	1	109.0240	0.000	1	109.0240	0.000	1	109.0240	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:4:3:	4:1:	C[6a]-3:N[5]-3:C[5]-4:O-2:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C)(C[5]C[5]HH)(OH)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]N[6a])(N[5]C[5,5]C)(C[5]C[5]HH)(OH){2|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[6a]C[5]O)(COO){1|N<2>,1|N<3>,1|O<1>,3|H<1>,4|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	109.7960	0.000	1	109.7960	0.000	1	109.7960	0.000	1	110.7240	0.741	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:3:4:2:	4:4:3:	4:1:	N[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-3:	C[5]-4:H-1:	C[5](N[5]C[5]C)2(CC[6a]HH)(OH)	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO)	O(C[5]N[5]2C)(H)	C[5](N[5]C[5]C)2(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]CO)(COO){1|C<4>,1|O<1>}	O(C[5]N[5]2C)(H)	111.1880	0.436	2	111.1880	0.190	2	111.1880	0.190	2	110.7240	0.741	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:3:	4:1:	N[5]-3:C[5]-4:O-2:H-1:	C[5a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[5a]C[5])(C[5]N[5]HO)(OH)(H)	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HO)(C[5]N[5]O)	O(C[5]C[5]N[5]H)(H)	C[5](N[5]C[5a]C[5])(C[5]N[5]HO)(OH)(H){1|C<3>,1|N<2>,1|O<1>,1|S<2>}	N[5](C[5a]N[5a]S[5a])(C[5]C[5]HO)(C[5]N[5]O){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5]H)(H)	108.6020	0.000	1	108.6020	0.000	1	108.6020	0.000	1	111.2606	2.922	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:3:	4:1:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]O)	O(C[5]C[5]N[5]H)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H){1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]O){1|O<2>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5]H)(H)	112.6600	0.000	1	112.6600	0.000	1	111.5265	2.383	10	111.2606	2.922	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:3:	4:1:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]S)	O(C[5]C[5]N[5]H)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H){1|S<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]S){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5]H)(H)	111.1172	2.241	4	111.3395	3.349	6	111.5265	2.383	10	111.2606	2.922	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:3:	4:1:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]S)	O(C[5]C[5]N[5]H)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H){1|S<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]S){1|O<2>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5]H)(H)	111.7840	1.041	2	111.3395	3.349	6	111.5265	2.383	10	111.2606	2.922	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:3:	4:1:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]Se)	O(C[5]C[5]N[5]H)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OH)(H){1|Se<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]Se){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5]H)(H)	112.2395	0.350	2	112.2395	0.123	2	111.5265	2.383	10	111.2606	2.922	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:3:	4:1:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(OH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]S[5]S)	O(C[5]C[5]N[5]H)(H)	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(OH)(H){1|S<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]S[5]S){2|C<3>,4|H<1>}	O(C[5]C[5]N[5]H)(H)	110.0890	0.000	1	110.0890	0.000	1	111.5265	2.383	10	111.2606	2.922	11	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:3:	4:4:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OC)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]S)	O(C[5]C[5]N[5]H)(CH3)	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OC)(H){1|S<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]S){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	O(C[5]C[5]N[5]H)(CH3)	111.2980	1.022	2	111.2980	1.045	2	111.2980	1.045	2	111.2980	1.045	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:4:	4:4:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:C-4:	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OC)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]HH)	O(C[5]C[5]N[5]H)(CCHH)	C[5](N[5]C[6a]C[5])(C[5]N[5]HO)(OC)(H){2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]HO)(C[5]N[5]HH){1|O<2>,3|C<3>,3|H<1>}	O(C[5]C[5]N[5]H)(CCHH)	112.2510	3.932	2	112.2510	15.457	2	112.2510	15.457	2	110.5523	9.011	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:4:	4:4:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:C[5]-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(OC[5])(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HO)	O(C[5]C[5]N[5]H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(OC[5])(H){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HO){2|C<3>,2|H<1>,4|C<4>}	O(C[5]C[5]N[5]H)2	108.8535	0.182	2	108.8535	0.033	2	108.8535	0.033	2	110.5523	9.011	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	3:4:2:	4:1:	N[5]-3:C[5]-4:C-3:O-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5])	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	O(C[5]C[5]N[5]C)(H)	108.1000	0.000	1	108.1000	0.000	1	108.1000	0.000	1	108.1000	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	3:4:4:	4:1:	N[5]-3:C[5]-4:C-3:O-2:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]CO)	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]CO){3|C<3>,5|H<1>}	O(C[5]C[5]N[5]C)(H)	110.0910	0.000	1	110.0910	0.000	1	110.0910	0.000	1	110.0910	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:2:3:	4:1:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[6a]C[5]N[5])(H)	110.3670	0.000	1	110.8764	0.896	5	110.8545	0.571	8	110.8545	0.571	8	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:2:3:	4:1:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|Cl<1>,1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[6a]C[5]N[5])(H)	110.1050	0.011	2	110.8764	0.896	5	110.8545	0.571	8	110.8545	0.571	8	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:2:3:	4:1:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CCO){2|H<1>,3|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	111.9025	0.165	2	110.8764	0.896	5	110.8545	0.571	8	110.8545	0.571	8	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:2:3:	4:1:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[6a]C[5]N[5])(H)	110.4130	0.000	1	110.8575	0.395	2	110.8545	0.571	8	110.8545	0.571	8	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:2:3:	4:1:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CC[6a]O){2|H<1>,3|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	111.3020	0.000	1	110.8575	0.395	2	110.8545	0.571	8	110.8545	0.571	8	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:2:3:	4:1:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CNS)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(OH){1|C<4>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]O)(N[5]C[5])(CNS){1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[6a]C[5]N[5])(H)	110.7390	0.000	1	110.7390	0.000	1	110.8545	0.571	8	110.8545	0.571	8	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:3:1:	4:1:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(N[5]C[5]H)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[6a]C[6a]2)(C[5]C[5]2H)(N[5]C[5]H)(OH){1|C<2>,1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]O)(H){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	O(C[5]C[6a]C[5]N[5])(H)	111.1550	0.000	1	111.1550	0.000	1	111.1550	0.000	1	111.1550	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:3:3:	4:1:	N[5]-3:C[5]-4:C[6a]-3:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5,6]O)(C[6a]C[6a]2)	O(C[5]C[6a]C[5]N[5])(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,6]HH)(C[6a]C[6a]2)(OH){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,4|H<1>,5|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]C[5]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(N[5]C[5]C)(OH){1|Cl<1>,1|H<1>,1|O<1>,1|O<2>,1|S<2>,3|C<3>}	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH){1|N<2>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]C[5]N[5])(H)	113.5990	0.000	1	113.5990	0.000	1	111.8600	2.447	3	111.4503	1.471	7	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH)	O(C[5]C[5,6a]C[5]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]2)(N[5]C[5]C)(OH){1|Cl<1>,1|O<1>,1|O<2>,2|C<4>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(CCHH){2|C<4>,3|C<3>}	O(C[5]C[5,6a]C[5]N[5])(H)	110.9905	0.599	2	110.9905	0.359	2	111.8600	2.447	3	111.4503	1.471	7	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2O)(N[5]C[5]C)(OH)	N[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]O)(CH3)	O(C[5]C[5,6a]C[6]N[5])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6]2O)(N[5]C[5]C)(OH){1|O<1>,2|C<3>,2|C<4>,5|H<1>}	N[5](C[5]C[5,6a]C[6]O)(C[5]C[5,6a]O)(CH3){1|O<2>,2|C<3>,2|C<4>}	O(C[5]C[5,6a]C[6]N[5])(H)	111.6435	0.087	2	111.6435	0.008	2	111.6435	0.008	2	111.4503	1.471	7	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:3:4:	4:1:	N[5]-3:C[5]-4:C-3:O-2:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO)	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO){5|C<3>,5|H<1>}	O(C[5]C[5]N[5]C)(H)	110.6425	1.429	2	110.6425	2.042	2	110.6425	2.042	2	111.4503	1.471	7	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:3:2:	4:4:4:	4:4:	C[6a]-3:C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-4:S-4:	C[5]-4:Si-4:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(OSi)	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO)	O(C[5]C[6a]C[5]N[5])(SiC[6a]2C)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(OSi){3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5]HH)(SC[6a]OO){3|C<3>,3|H<1>}	O(C[5]C[6a]C[5]N[5])(SiC[6a]2C)	109.1040	0.000	1	109.1040	0.000	1	109.1040	0.000	1	109.1040	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	3:4:4:2:	3:4:3:	4:1:	N[5]-3:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:H-1:	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(C[5]S[5]N)	O(C[5]C[5]N[5]C)(H)	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH){1|N<3>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(C[5]S[5]N){2|C<3>,4|H<1>}	O(C[5]C[5]N[5]C)(H)	110.6360	0.000	1	110.6360	0.000	1	110.6360	0.000	1	110.6360	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:3:4:	4:4:	P[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-4:	C[5](P[5]C[5,6a]C[6]2)(N[5]C[5,6a]C[6a])(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HO)	O(C[5]N[5]P[5]H)(CCHH)	C[5](P[5]C[5,6a]C[6]2)(N[5]C[5,6a]C[6a])(OC)(H){2|H<1>,4|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]P[5]HO){2|C<4>,3|H<1>,4|C<3>}	O(C[5]N[5]P[5]H)(CCHH)	113.1160	0.000	1	113.1160	0.000	1	113.1160	0.000	1	113.1160	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:1:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:H-1:	C[5](C[5]N[5,6a]HO)(N[5]C[5,6a]H)(OH)(H)	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HO)(H)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]N[5,6a]HO)(N[5]C[5,6a]H)(OH)(H){1|C<3>,1|N<2>}	N[5](C[5,6a]N[5,6a]N[6a])(C[5]C[5]HO)(H){1|H<1>,1|O<2>,2|C<3>}	O(C[5]C[5]N[5]H)(H)	112.2500	0.000	1	112.2500	0.000	1	112.2500	0.000	1	112.2500	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	N[5,5]-3:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[5]C[5,5]HH)(N[5]N[5,5]C)(OH)(H)	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(COO)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5,5]HH)(N[5]N[5,5]C)(OH)(H){1|C<4>,2|C<3>}	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(COO){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5]H)(H)	112.6210	0.000	1	112.6210	0.000	1	112.6210	0.000	1	112.6210	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:4:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO)	O(C[5]C[5,5]N[5]H)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5]H)(CH3)	108.0080	0.000	1	108.0080	0.000	1	108.0080	0.000	1	108.1533	0.762	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	O(C[5]C[5]N[5]H)(CH3)	C[5](C[5]C[5,6a]C[6a]O)(N[5]C[5,6a]C)(OC)(H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|H<1>,1|O<2>,3|C<3>}	O(C[5]C[5]N[5]H)(CH3)	107.3620	0.000	1	107.3620	0.000	1	108.2260	1.493	2	108.1533	0.762	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO)	O(C[5]C[5]N[5]H)(CCCH)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(OC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(CCO){1|O<2>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5]H)(CCCH)	109.0900	0.000	1	109.0900	0.000	1	108.2260	1.493	2	108.1533	0.762	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:4:	4:1:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]C)(OH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CH3)	O(C[5]C[5,5]N[5]H)(H)	C[5](C[5,5]C[5,6a]C[3,5]N[5,5])(N[5]C[5,6a]C)(OH)(H){3|C<3>,4|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5]H)(H)	111.7280	0.000	1	111.7280	0.000	1	111.7280	0.000	1	111.8378	1.453	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:4:	4:1:	C[5,6]-4:N[5]-3:O-2:H-1:	C[5]-3:C[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]HO)(CH3)	O(C[5]C[5,6]N[5]H)(H)	C[5](C[5,6]C[5,5,6]C[6]H)(N[5]C[5]C)(OH)(H){1|C<3>,2|C<4>,2|O<1>}	N[5](C[5]C[5,5,6]O)(C[5]C[5,6]HO)(CH3){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5]H)(H)	111.5720	0.000	1	111.5720	0.000	1	111.5720	0.000	1	111.8378	1.453	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:4:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:H-1:	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(OH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(OH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(SC[6a]OO){1|N<4>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5]H)(H)	111.3545	1.860	2	111.3545	3.461	2	111.3545	3.461	2	111.8378	1.453	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:4:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-3:C[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,5]O)(C[5]C[5]HO)(CH3)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]C)(OH)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5]O)(C[5]C[5]HO)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	O(C[5]C[5]N[5]H)(H)	113.1800	0.000	1	113.1800	0.000	1	113.1800	0.000	1	111.8378	1.453	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:4:	4:4:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C-4:	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CH3)	O(C[5]C[5,5]N[5]H)(CH3)	C[5](C[5,5]C[5,6a]2C[5])(N[5]C[5,6a]C)(OC)(H){1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(CH3){1|H<1>,4|C<3>}	O(C[5]C[5,5]N[5]H)(CH3)	108.9730	0.000	1	108.9730	0.000	1	108.9730	0.000	1	110.8595	7.118	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:4:	4:4:	P[5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:C-4:	C[5](P[5]C[5,6a]C[3x6]2)(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HO)(CCHH)	O(C[5]N[5]P[5]H)(CCHH)	C[5](P[5]C[5,6a]C[3x6]2)(N[5]C[5,6a]C)(OC)(H){2|C<3>,6|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HO)(CCHH){1|H<1>,2|C<3>,2|C<4>}	O(C[5]N[5]P[5]H)(CCHH)	112.7460	0.000	1	112.7460	0.000	1	112.7460	0.000	1	110.8595	7.118	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:1:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[5]N[5]HO)(N[5]C[5]H)(OH)(H)	N[5](C[5]C[5]HO)(C[5]N[5]C)(H)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]N[5]HO)(N[5]C[5]H)(OH)(H){1|C<3>,1|H<1>}	N[5](C[5]C[5]HO)(C[5]N[5]C)(H){1|O<2>,2|H<1>}	O(C[5]C[5]N[5]H)(H)	110.9973	1.296	4	110.9973	1.680	4	111.4613	1.553	6	111.4613	1.553	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:1:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:H-1:	C[5](C[5]N[5]HO)(N[5]C[5]H)(OH)(H)	N[5](C[5]C[5]HO)(C[5]N[5]S)(H)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]N[5]HO)(N[5]C[5]H)(OH)(H){1|H<1>,1|S<1>}	N[5](C[5]C[5]HO)(C[5]N[5]S)(H){1|O<2>,2|H<1>}	O(C[5]C[5]N[5]H)(H)	112.3895	0.371	2	112.3895	0.138	2	111.4613	1.553	6	111.4613	1.553	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:1:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:Si-4:	C[5](C[5]C[5]SiC)(N[5]C[5]H)(OSi)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5]H)(SiC3)	C[5](C[5]C[5]SiC)(N[5]C[5]H)(OSi)(H){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(H){1|Si<4>,1|H<1>,2|C<4>}	O(C[5]C[5]N[5]H)(SiC3)	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	112.0990	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:3:	4:1:	C[5,5,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(OH)(H)	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5]H)(H)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(OH)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5]H)(H)	111.1460	0.000	1	110.1845	1.241	4	110.1845	1.241	4	110.5798	1.712	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:3:	4:1:	C[5,5,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(OH)(H)	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,5,6]N[5]H)(H)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(OH)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5,6]HO)(C[5]C[5,5,6]O)(C[6a]C[6a]2){2|C<3>,2|C<4>,4|H<1>}	O(C[5]C[5,5,6]N[5]H)(H)	109.8640	1.116	3	110.1845	1.241	4	110.1845	1.241	4	110.5798	1.712	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:3:	4:1:	C[5,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6]N[5,6]C[6]H)(N[5]C[6a]C[5])(OH)(H)	N[5](C[5]C[5,6]HO)(C[5]N[5,6]O)(C[6a]C[6a]2)	O(C[5]C[5,6]N[5]H)(H)	C[5](C[5,6]N[5,6]C[6]H)(N[5]C[6a]C[5])(OH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]HO)(C[5]N[5,6]O)(C[6a]C[6a]2){1|N<3>,3|C<3>,3|H<1>}	O(C[5]C[5,6]N[5]H)(H)	112.1610	0.000	1	112.1610	0.000	1	112.1610	0.000	1	110.5798	1.712	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:3:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:C-4:	C[5](C[5]N[5]HS)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO)	O(C[5]C[5]N[5]H)(CH3)	C[5](C[5]N[5]HS)(N[5]C[5]C)(OC)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]HO)(C[5]N[5]O)(CCO){1|S<2>,2|H<1>}	O(C[5]C[5]N[5]H)(CH3)	110.2760	2.240	2	110.2760	5.018	2	110.2760	5.018	2	110.2760	5.018	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:4:	4:1:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,5]HO)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5]H)(H)	C[5](C[5,5]C[5,5]2H)(N[5]C[5]C)(OH)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]HO)(C[5]C[5,5]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,5]N[5]H)(H)	111.2570	0.000	1	111.2570	0.000	1	111.2570	0.000	1	110.9217	0.870	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:4:	4:1:	C[5,6,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CH3)	O(C[5]C[5,6,6]N[5]H)(H)	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(OH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5]H)(H)	109.9155	0.995	2	109.9155	0.990	2	109.9155	0.990	2	110.9217	0.870	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:4:	4:1:	C[5,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3)	O(C[5]C[5,6]N[5]H)(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(OH)(H){1|O<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,6]HO)(C[5]C[5,6]O)(CH3){1|C<4>,1|H<1>,2|C<3>}	O(C[5]C[5,6]N[5]H)(H)	111.6295	0.390	2	111.6295	0.152	2	111.6295	0.152	2	110.9217	0.870	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:4:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(OH)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	O(C[5]C[5]N[5]H)(H)	111.1830	0.000	1	111.1830	0.000	1	111.1830	0.000	1	110.9217	0.870	6	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:3:4:	4:4:	C[5,6,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CC[6a]HH)	O(C[5]C[5,6,6]N[5]H)(CH3)	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(OC)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6,6]HO)(C[5]C[5,6,6]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5]H)(CH3)	111.1200	0.000	1	111.1200	0.000	1	111.1200	0.000	1	111.1200	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:3:	4:1:	C[5,6]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO)	O(C[5]C[5,6]N[5]H)(H)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C)(OH)(H){1|C<3>,1|C<4>,1|N<3>,7|H<1>}	N[5](C[5]C[5,6]HO)(C[5]C[5]HH)(COO){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5]H)(H)	112.7790	0.000	1	112.7790	0.000	1	112.7790	0.000	1	111.5883	1.343	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:3:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(OH)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(OH)(H){2|C<3>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HO)(CCO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	O(C[5]C[5]N[5]H)(H)	111.5220	0.000	1	111.5220	0.000	1	111.5220	0.000	1	111.5883	1.343	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:3:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[5]C[5]Br2)(N[5]C[5]C)(OH)(H)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]Br2)(N[5]C[5]C)(OH)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]HO)(COO){2|Br<1>,2|H<1>}	O(C[5]C[5]N[5]H)(H)	110.4640	0.000	1	110.4640	0.000	1	110.4640	0.000	1	111.5883	1.343	3	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:3:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O)	O(C[5]C[5]N[5]H)(CH3)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[5]O){4|H<1>}	O(C[5]C[5]N[5]H)(CH3)	110.8980	0.000	1	110.8980	0.000	1	111.9904	0.444	5	111.9904	0.444	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:3:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)	O(C[5]C[5]N[5]H)(CC[6a]2H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O){4|H<1>}	O(C[5]C[5]N[5]H)(CC[6a]2H)	112.3315	0.186	2	112.3315	0.035	2	111.9904	0.444	5	111.9904	0.444	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:3:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O)	O(C[5]C[5]N[5]H)(CC[6a]CH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(OC)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]O){4|H<1>}	O(C[5]C[5]N[5]H)(CC[6a]CH)	112.1955	0.482	2	112.1955	0.232	2	111.9904	0.444	5	111.9904	0.444	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	3:4:1:	4:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-3:C[5]-4:O-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH){1|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O){2|C<3>,2|C<4>,2|H<1>}	O(C[5]C[5]N[5]C)(H)	109.5470	0.000	1	109.5470	0.000	1	109.5470	0.000	1	109.5470	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	3:4:4:	4:1:	C[5]-4:N[5]-3:C[6a]-3:O-2:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[5]C[5,6a]FF)(N[5]C[5,6a]C)(C[6a]C[6a]2)(OH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]O)(CH3){1|H<1>,2|F<1>,4|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	110.9960	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:3:1:	4:4:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	O(C[5]C[5]N[5]C)(CH3)	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<4>,1|H<1>,2|O<2>}	O(C[5]C[5]N[5]C)(CH3)	112.3470	0.000	1	112.3470	0.000	1	112.3470	0.000	1	112.3470	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:3:3:	4:1:	C[5]-4:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]C[5]O)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,3|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,6|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	110.1970	0.000	1	110.1970	0.000	1	111.4230	3.006	2	111.4230	3.006	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:3:3:	4:1:	C[5]-4:N[5]-3:C[6a]-3:O-2:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:H-1:	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH)	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]O[5]O)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[5]C[6a]O[5]C)(N[5]C[6a]C[5])(C[6a]C[6a]2)(OH){1|O<1>,2|H<1>,6|C<3>}	N[5](C[5]C[6a]C[5]O)(C[6a]C[6a]2)(C[5]O[5]O){1|C<4>,2|H<1>,5|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	112.6490	0.000	1	112.6490	0.000	1	111.4230	3.006	2	111.4230	3.006	2	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:3:4:	4:1:	C[5,6]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH)	N[5](C[5]C[5,6]CO)(C[5]C[5,6]O)(CCHH)	O(C[5]C[5,6]N[5]C)(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]CO)(C[5]C[5,6]O)(CCHH){2|C<4>,2|H<1>}	O(C[5]C[5,6]N[5]C)(H)	110.8485	3.434	2	110.8485	11.795	2	110.8485	11.795	2	110.5854	3.160	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:3:4:	4:1:	C[5]-4:C[6a]-3:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5,5]FF)(C[6a]C[6a]2)(N[5]C[5]C)(OH)	N[5](C[5]C[6a]C[5]O)(C[5]C[5,5]O)(CH3)	O(C[5]C[6a]C[5]N[5])(H)	C[5](C[5]C[5,5]FF)(C[6a]C[6a]2)(N[5]C[5]C)(OH){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]O)(C[5]C[5,5]O)(CH3){1|N<3>,2|F<1>,3|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	111.0490	0.000	1	111.0490	0.000	1	111.0490	0.000	1	110.5854	3.160	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:3:4:	4:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|O<2>,2|H<1>}	O(C[5]C[5]N[5]C)(H)	110.0905	0.049	2	110.0905	0.002	2	110.0905	0.002	2	110.5854	3.160	5	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:3:4:	4:4:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C-4:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(OC)	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO)	O(C[5]C[5]N[5]C)(CCHH)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(OC){1|O<1>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	O(C[5]C[5]N[5]C)(CCHH)	111.2960	0.000	1	111.2960	0.000	1	111.2960	0.000	1	111.2960	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:3:2:	4:4:3:	4:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH){4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	O(C[5]C[5]N[5]C)(H)	111.3200	0.000	1	111.3200	0.000	1	111.3200	0.000	1	111.3200	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	3:4:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5,5]HO)(N[5]C[5]H)(CC[6a]HH)(OH)	N[5](C[5]C[5,5]O)(C[5]C[5]CO)(H)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5,5]HO)(N[5]C[5]H)(CC[6a]HH)(OH){1|C<3>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]O)(C[5]C[5]CO)(H){1|C<3>,1|H<1>,2|O<2>}	O(C[5]C[5]N[5]C)(H)	111.1150	0.000	1	111.1150	0.000	1	111.1150	0.000	1	111.1150	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:2:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:N[5]-2:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(OH)	N[5](C[5]C[5]CO)(N[5]C[5])(H)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CF3)(OH){1|C<3>}	N[5](C[5]C[5]CO)(N[5]C[5])(H){1|C<3>,2|H<1>}	O(C[5]C[5]N[5]C)(H)	110.9710	0.000	1	110.9710	0.000	1	110.9710	0.000	1	110.9710	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:2:3:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH){1|C<4>}	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	O(C[5]C[5]N[5]C)(H)	114.5490	0.000	1	114.5490	0.000	1	112.6830	4.629	4	112.6830	4.629	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:2:3:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH)	N[5](C[5]C[5]CO)(N[5]C[5])(CNS)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CF3)(OH){1|C<4>}	N[5](C[5]C[5]CO)(N[5]C[5])(CNS){1|C<4>,2|H<1>}	O(C[5]C[5]N[5]C)(H)	114.3720	0.000	1	114.3720	0.000	1	112.6830	4.629	4	112.6830	4.629	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:2:3:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:N[5]-2:C-3:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH)	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(OH){1|C<4>}	N[5](C[5]C[5]CO)(N[5]C[5])(CC[6a]O){1|C<4>,2|H<1>}	O(C[5]C[5]N[5]C)(H)	110.9055	1.111	2	110.9055	1.234	2	112.6830	4.629	4	112.6830	4.629	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:1:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:O-1:	C[5]-4:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]C)(O)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH){1|C<4>,3|C<3>}	N[5](C[5]C[5]CO)(C[5]C[5]C)(O){1|H<1>,2|C<3>}	O(C[5]C[5]N[5]C)(H)	109.9640	0.000	1	109.9640	0.000	1	109.9640	0.000	1	109.9640	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:3:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-3:	C[5]-4:H-1:	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCC){1|C<4>,1|O<2>}	O(C[5]C[5]N[5]C)(H)	109.6643	1.605	4	109.6643	2.577	4	109.6643	2.577	4	109.6643	2.577	4	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[4,5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(CF3)(OH)	N[5](C[5]C[4,5]CO)(C[5]C[4,5]O)(CC[6a]HH)	O(C[5]C[4,5]N[5]C)(H)	C[5](C[4,5]C[4,5]C[4]H)(N[5]C[5]C)(CF3)(OH){1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[4,5]CO)(C[5]C[4,5]O)(CC[6a]HH){2|C<4>,2|H<1>}	O(C[5]C[4,5]N[5]C)(H)	110.3160	0.000	1	110.3160	0.000	1	110.3160	0.000	1	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CCHH)	O(C[5]C[5,5]N[5]C)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CCHH){2|H<1>,2|O<2>}	O(C[5]C[5,5]N[5]C)(H)	112.6560	0.000	1	112.6560	0.000	1	111.8150	9.380	4	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]CH)	O(C[5]C[5,5]N[5]C)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]CH){2|H<1>,2|O<2>}	O(C[5]C[5,5]N[5]C)(H)	113.6100	0.000	1	113.6100	0.000	1	111.8150	9.380	4	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5]C)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5]C[5]C)(CF3)(OH){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH){2|H<1>,2|O<2>}	O(C[5]C[5,5]N[5]C)(H)	113.7170	0.000	1	113.7170	0.000	1	111.8150	9.380	4	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5,5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCHH)(OH)	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH)	O(C[5]C[5,5]N[5]C)(H)	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCHH)(OH){1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5]CO)(C[5]C[5,5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|O<2>,1|S<2>}	O(C[5]C[5,5]N[5]C)(H)	107.2770	0.000	1	107.2770	0.000	1	111.8150	9.380	4	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5,6,6]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(CH3)(OH)	N[5](C[5]C[5,6,6]CO)(C[5]C[5,6,6]O)(CH3)	O(C[5]C[5,6,6]N[5]C)(H)	C[5](C[5,6,6]C[5,6,6]C[3x6]H)(N[5]C[5]C)(CH3)(OH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6,6]CO)(C[5]C[5,6,6]O)(CH3){2|C<4>,2|H<1>}	O(C[5]C[5,6,6]N[5]C)(H)	110.8210	0.421	2	110.8210	0.178	2	110.8210	0.178	2	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(OH){1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){2|H<1>,2|O<2>}	O(C[5]C[5]N[5]C)(H)	112.6470	0.000	1	112.6470	0.000	1	110.4560	4.311	5	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH){1|C<4>,1|O<2>}	O(C[5]C[5]N[5]C)(H)	109.9083	1.936	4	109.9083	3.748	4	110.4560	4.311	5	110.9582	4.565	12	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:4:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CH3)	O(C[5]C[5]N[5]C)(CCHH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHO)(OC){1|O<1>,2|H<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CH3){4|H<1>}	O(C[5]C[5]N[5]C)(CCHH)	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP2_SP3	C[5]	N[5]	O	4:4:3:2:	4:3:4:	4:2:	C[3]-4:C[5]-4:N[5]-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:	C[5](C[3]C[3]O[3]H)(C[5]C[5]HH)(N[5]C[5]C)(OO)	N[5](C[5]C[3]C[5]O)(C[5]C[5]O)(CCHH)	O(C[5]C[3]C[5]N[5])(OC)	C[5](C[3]C[3]O[3]H)(C[5]C[5]HH)(N[5]C[5]C)(OO){1|O<1>,4|H<1>}	N[5](C[5]C[3]C[5]O)(C[5]C[5]O)(CCHH){1|C<4>,1|O<2>,5|H<1>}	O(C[5]C[3]C[5]N[5])(OC)	110.2700	0.000	1	110.2700	0.000	1	110.2700	0.000	1	110.2700	0.000	1	111.2077	2.886	221	111.2647	3.372	303
474	542	893	0:SP3_SP3_SP3	C[3x5]	N[5,5]	O	4:3:3:2:	4:3:4:	4:1:	C[5,5]-4:N[5,5]-3:N[5,5]-3:O-2:	C[3x5]-4:C[5,6a]-3:C[5]-4:	C[3x5]-4:H-1:	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)	O(C[3x5]C[5,5]N[5,5]2)(H)	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	O(C[3x5]C[5,5]N[5,5]2)(H)	108.6390	0.000	1	108.6390	0.000	1	108.6390	0.000	1	108.6390	0.000	1	111.1855	2.898	8	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[3x5]	N[5,5]	O	4:3:3:2:	4:4:3:	4:1:	C[5,5]-4:N[5,5]-3:N[5,5]-3:O-2:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5]-4:H-1:	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5]C[5]HH)(C[5]N[5]O)	O(C[3x5]C[5,5]N[5,5]2)(H)	C[3x5](C[5,5]C[5,6a]N[5]C)(N[5,5]C[5,6a]C[5])(N[5,5]C[5]2)(OH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	N[5,5](C[3x5]C[5,5]N[5,5]O)(C[5]C[5]HH)(C[5]N[5]O){2|C<3>,2|C<4>,2|H<1>}	O(C[3x5]C[5,5]N[5,5]2)(H)	113.4440	0.000	1	113.4440	0.000	1	113.4440	0.000	1	113.4440	0.000	1	111.1855	2.898	8	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[3x5]	N[5,5]	O	4:4:3:2:	4:4:3:	4:1:	C[5,5,6]-4:C[5,5]-4:N[5,5]-3:O-2:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5]-4:H-1:	C[3x5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5]C[5]O[5]O)(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O)	O(C[3x5]C[5,5,6]C[5,5]N[5,5])(H)	C[3x5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5]C[5]O[5]O)(N[5,5]C[5]2)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<3>,4|C<4>}	N[5,5](C[3x5]C[5,5,6]C[5,5]O)(C[5]C[5,6]CC)(C[5]C[5]O){2|H<1>,3|C<4>,3|O<2>}	O(C[3x5]C[5,5,6]C[5,5]N[5,5])(H)	113.7460	0.000	1	113.7460	0.000	1	113.7460	0.000	1	111.2335	1.737	6	111.1855	2.898	8	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[3x5]	N[5,5]	O	4:4:3:2:	4:4:3:	4:1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:O-2:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5]-4:H-1:	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O)	O(C[3x5]C[5,5]2N[5,5])(H)	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(N[5,5]C[5]2)(OH){1|Br<1>,1|C<3>,2|O<1>,4|H<1>}	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O){1|Br<1>,1|O<2>,2|C<3>,4|H<1>}	O(C[3x5]C[5,5]2N[5,5])(H)	110.6563	0.730	3	110.7310	0.277	5	110.7310	0.277	5	111.2335	1.737	6	111.1855	2.898	8	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[3x5]	N[5,5]	O	4:4:3:2:	4:4:3:	4:1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:O-2:	C[3x5]-4:C[5]-4:C[5]-3:	C[3x5]-4:H-1:	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(N[5,5]C[5]2)(OH)	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O)	O(C[3x5]C[5,5]2N[5,5])(H)	C[3x5](C[5,5]C[5]O[5]H)(C[5,5]C[5]2H)(N[5,5]C[5]2)(OH){1|C<3>,1|O<2>,2|O<1>,4|H<1>}	N[5,5](C[3x5]C[5,5]2O)(C[5]C[5]HH)(C[5]C[5]O){2|C<3>,2|O<2>,4|H<1>}	O(C[3x5]C[5,5]2N[5,5])(H)	110.8430	0.000	2	110.7310	0.277	5	110.7310	0.277	5	111.2335	1.737	6	111.1855	2.898	8	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5,6,6]	N[5,5,6,6]	O	4:3:4:2:	4:4:4:	4:1:	C[5,5,3x6]-4:N[5,5,6,6]-3:C[6,6]-4:O-2:	C[5,5,6,6]-4:C[5,5,6,6]-4:C[5,6]-4:	C[5,5,6,6]-4:H-1:	C[5,5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6]H)(N[5,5,6,6]C[5,5,6,6]C[5,6])(C[6,6]C[5,5x6]HH)(OH)	N[5,5,6,6](C[5,5,6,6]C[5,5,3x6]C[5,3x6]H)(C[5,5,6,6]C[5,5,3x6]C[6,6]O)(C[5,6]C[5,6,6]HH)	O(C[5,5,6,6]C[5,5,3x6]N[5,5,6,6]C[6,6])(H)	C[5,5,6,6](C[5,5,3x6]C[5,5,3x6]C[5,6,6]H)(N[5,5,6,6]C[5,5,6,6]C[5,6])(C[6,6]C[5,5x6]HH)(OH){3|H<1>,6|C<4>}	N[5,5,6,6](C[5,5,6,6]C[5,5,3x6]C[5,3x6]H)(C[5,5,6,6]C[5,5,3x6]C[6,6]O)(C[5,6]C[5,6,6]HH){4|H<1>,6|C<4>}	O(C[5,5,6,6]C[5,5,3x6]N[5,5,6,6]C[6,6])(H)	110.2015	2.322	4	110.2015	5.391	4	110.2015	5.391	4	110.2015	5.391	4	110.2015	5.391	4	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[3x5]	O	3:3:3:2:	4:4:4:	4:1:	N[3x5]-3:C[5]-3:C[5]-3:O-2:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:H-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)2(OH)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	O(C[5,5]N[3x5]C[5]2)(H)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br)2(OH){2|C<4>,4|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){2|Br<1>,6|H<1>}	O(C[5,5]N[3x5]C[5]2)(H)	113.4965	0.357	2	113.4965	0.128	2	113.4965	0.128	2	113.4965	0.128	2	113.5182	0.897	5	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[3x5]	O	3:4:3:2:	4:4:4:	4:1:	N[3x5]-3:C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:H-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]Br)(OH)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	O(C[5,5]N[3x5]C[5]2)(H)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]Br)(OH){2|C<4>,5|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){3|Br<1>,7|H<1>}	O(C[5,5]N[3x5]C[5]2)(H)	114.5890	0.000	1	114.5890	0.000	1	114.2690	0.205	2	114.2690	0.205	2	113.5182	0.897	5	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[3x5]	O	3:4:3:2:	4:4:4:	4:1:	N[3x5]-3:C[5]-4:C[5]-3:O-2:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:H-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]O)(OH)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	O(C[5,5]N[3x5]C[5]2)(H)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Br2)(C[5]C[5]O)(OH){2|C<4>,6|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){2|Br<1>,1|O<1>,8|H<1>}	O(C[5,5]N[3x5]C[5]2)(H)	113.9490	0.000	1	113.9490	0.000	1	114.2690	0.205	2	114.2690	0.205	2	113.5182	0.897	5	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[3x5]	O	3:4:4:2:	4:4:4:	4:1:	N[3x5]-3:C[5]-4:C[5]-4:O-2:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:H-1:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]BrH)(C[5]C[5]HH)(OH)	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O)	O(C[5,5]N[3x5]C[5]2)(H)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]BrH)(C[5]C[5]HH)(OH){2|C<4>,6|H<1>}	N[3x5](C[5,5]C[5]2H)2(C[5,5]C[5]2O){11|H<1>,1|Br<1>}	O(C[5,5]N[3x5]C[5]2)(H)	112.0600	0.000	1	112.0600	0.000	1	112.0600	0.000	1	112.0600	0.000	1	113.5182	0.897	5	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	3:3:3:2:	3:4:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH){1|H<1>,1|O<1>,4|C<3>}	N[5,5](C[5,6a]C[6a,6a]C[5,6a])(C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O){1|O<1>,5|C<3>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	111.8130	0.000	1	111.8130	0.000	1	111.8130	0.000	1	111.8130	0.000	1	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	3:3:3:2:	4:3:3:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]O)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5])(C[5]C[5,6a]O)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]O)(OH){1|O<1>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[6a]C[5])(C[5]C[5,6a]O){1|H<1>,1|O<1>,4|C<3>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.1580	0.000	1	112.1580	0.000	1	112.1580	0.000	1	112.1580	0.000	1	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]C)(OH){1|O<1>,2|H<1>,4|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC){1|H<1>,3|C<3>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.1450	0.000	1	112.1450	0.000	1	112.1450	0.000	1	112.1450	0.000	1	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CH)(OH){1|O<1>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH){1|C<4>,2|C<3>,3|H<1>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.1740	0.000	1	112.1740	0.000	1	112.3700	0.036	3	112.3700	0.036	3	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	3:3:4:2:	4:3:4:	4:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH)	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH)	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH){1|O<1>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]HH){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	O(C[5,5]C[5,6a]N[5,5]C[5])(H)	112.4680	0.123	2	112.4680	0.015	2	112.3700	0.036	3	112.3700	0.036	3	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	3:4:3:2:	3:4:4:	4:1:	N[5,5]-3:C[5]-4:C[5]-3:O-2:	C[5,6a]-3:C[5]-4:C[5,5]-4:	C[5,5]-4:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,5]C[6a]H)(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5,5]C[5]2O)	O(C[5,5]N[5,5]C[5]2)(H)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,5]C[6a]H)(C[5]C[5,6a]O)(OH){1|H<1>,1|N<3>,6|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[6a]H)(C[5,5]C[5]2O){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	O(C[5,5]N[5,5]C[5]2)(H)	112.2720	0.000	1	112.2720	0.000	1	112.2720	0.000	1	112.2720	0.000	1	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	3:4:4:	4:1:	C[3,5]-4:N[5,5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:H-1:	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH)	O(C[5,5]C[3,5]N[5,5]C[5])(H)	C[5,5](C[3,5]C[3,5]N[3]H)(N[5,5]C[5,6a]C[5])(C[5]C[5,6a]O)(OH){1|C<4>,2|C<3>,3|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[3,5]C[5]O)(C[5]C[3,5]HH){1|N<3>,1|O<1>,2|C<3>,3|H<1>}	O(C[5,5]C[3,5]N[5,5]C[5])(H)	114.2155	0.605	2	114.2155	0.366	2	114.2155	0.366	2	114.2155	0.366	2	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	4:4:3:	4:1:	C[5,6]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OH)	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]O)	O(C[5,5]C[5,6]N[5,5]C[5])(H)	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OH){1|O<1>,1|O<2>,2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]O){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	O(C[5,5]C[5,6]N[5,5]C[5])(H)	112.9700	0.000	1	112.9700	0.000	1	112.9700	0.000	1	112.9700	0.000	1	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,5]	O	4:3:3:2:	4:4:3:	4:4:	C[5,6]-4:N[5,5]-3:C[5]-3:O-2:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:C-4:	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC)	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H)	O(C[5,5]C[5,6]N[5,5]C[5])(CH3)	C[5,5](C[5,6]C[5,6]2C)(N[5,5]C[5]2)(C[5]C[5]O)(OC){1|O<2>,2|C<3>,3|C<4>,3|H<1>}	N[5,5](C[5,5]C[5,6]C[5]O)(C[5]C[5,6]CC)(C[5]C[5]H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	O(C[5,5]C[5,6]N[5,5]C[5])(CH3)	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	112.9290	0.000	1	112.7116	0.705	11	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,6]	O	4:3:3:2:	4:4:4:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5,5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){3|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,5|C<3>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	108.5485	0.143	4	108.5485	0.020	4	108.2847	1.231	15	108.2847	1.231	15	108.2847	1.231	15	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,6]	O	4:3:3:2:	4:4:4:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){2|C<4>,5|C<3>,6|H<1>}	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,5|C<3>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	106.8880	1.656	3	107.3962	1.858	5	108.2847	1.231	15	108.2847	1.231	15	108.2847	1.231	15	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,6]	O	4:3:3:2:	4:4:4:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5,6a]N[5])(C[5,6a]C[5,6a,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){3|C<4>,5|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,5|C<3>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	108.1585	0.084	2	107.3962	1.858	5	108.2847	1.231	15	108.2847	1.231	15	108.2847	1.231	15	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,6]	O	4:3:3:2:	4:4:4:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){1|O<1>,2|C<4>,4|C<3>,6|H<1>}	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,5|C<3>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	108.3390	0.827	2	108.8830	0.893	5	108.2847	1.231	15	108.2847	1.231	15	108.2847	1.231	15	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,6]	O	4:3:3:2:	4:4:4:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]C[5]N[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){1|O<1>,3|C<4>,4|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,5|C<3>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	109.2457	0.974	3	108.8830	0.893	5	108.2847	1.231	15	108.2847	1.231	15	108.2847	1.231	15	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5,6]	O	4:3:3:2:	4:4:4:	4:1:	C[3x5]-4:C[5,6a]-3:N[5,6]-3:O-2:	C[5,5]-4:C[5,6]-4:C[6]-4:	C[5,5]-4:H-1:	C[5,5](C[3x5]C[5,5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH)	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH)	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	C[5,5](C[3x5]C[5,5,6]N[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(OH){1|O<1>,3|C<4>,4|C<3>,5|H<1>}	N[5,6](C[5,5]C[5,6a]C[3x5]O)(C[5,6]C[5,5,6]HH)(C[6]C[6]HH){1|C<4>,1|N<3>,5|C<3>}	O(C[5,5]C[5,6a]C[3x5]N[5,6])(H)	108.6800	0.000	1	108.6800	0.000	1	108.2847	1.231	15	108.2847	1.231	15	108.2847	1.231	15	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C[5,5]-4:O-2:	C[5,5]-4:C[6a]-3:C[5]-3:	C[5,5]-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH)	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S)	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(C[5,5]C[5]2O)(OH){1|H<1>,1|N<3>,1|O<1>,1|S<2>,4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]O)(C[6a]C[6a]2)(C[5]C[5]S){1|N<3>,1|O<2>,2|H<1>,5|C<3>}	O(C[5,5]C[5,6a]C[5,5]N[5])(H)	110.4950	0.000	1	110.4950	0.000	1	110.4950	0.000	1	110.4950	0.000	1	112.9835	12.385	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,5]	N[5]	O	4:3:3:2:	3:4:2:	4:1:	C[5,5]-4:N[5]-3:C[5]-3:O-2:	C[5,6a]-3:C[5,5]-4:O-2:	C[5,5]-4:H-1:	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH)	O(C[5,5]C[5,5]C[5]N[5])(H)	C[5,5](C[5,5]C[5,6a]C[5]C)(N[5]C[5,6a]O)(C[5]N[5]O)(OH){1|O<1>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]O)(OH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	O(C[5,5]C[5,5]C[5]N[5])(H)	115.4720	0.000	1	115.4720	0.000	1	115.4720	0.000	1	115.4720	0.000	1	112.9835	12.385	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6,6]	N[5,6]	O	4:3:4:2:	4:3:4:	4:1:	C[5,5,6]-4:N[5,6]-3:C[6,6]-4:O-2:	C[5,6,6]-4:C[5,6a]-3:C[6]-4:	C[5,6,6]-4:H-1:	C[5,6,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(C[6,6]C[6]2H)(OH)	N[5,6](C[5,6,6]C[5,5,6]C[6,6]O)(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]HH)	O(C[5,6,6]C[5,5,6]C[6,6]N[5,6])(H)	C[5,6,6](C[5,5,6]C[5,6,6]C[5,6a]C[5])(N[5,6]C[5,6a]C[6])(C[6,6]C[6]2H)(OH){1|N<3>,2|C<3>,3|C<4>,9|H<1>}	N[5,6](C[5,6,6]C[5,5,6]C[6,6]O)(C[5,6a]C[5,6a]C[6a])(C[6]C[6,6]HH){1|H<1>,1|O<2>,2|C<3>,6|C<4>}	O(C[5,6,6]C[5,5,6]C[6,6]N[5,6])(H)	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	108.1490	0.000	1	107.1040	2.184	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6,6]	N[5,6]	O	4:4:3:2:	4:4:4:	4:1:	C[5,6,6]-4:C[5,6]-4:N[5,6]-3:O-2:	C[5,6,6]-4:C[5]-4:C[6]-4:	C[5,6,6]-4:H-1:	C[5,6,6](C[5,6,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6,6]C[5,6,6]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]HH)	O(C[5,6,6]C[5,6,6]C[5,6]N[5,6])(H)	C[5,6,6](C[5,6,6]C[5,5]C[6,6]C[5])(C[5,6]C[5]C[6]H)(N[5,6]C[5]C[6])(OH){1|C<3>,6|C<4>,9|H<1>}	N[5,6](C[5,6,6]C[5,6,6]C[5,6]O)(C[5]C[5]HH)(C[6]C[6]HH){1|C<3>,3|H<1>,5|C<4>}	O(C[5,6,6]C[5,6,6]C[5,6]N[5,6])(H)	106.0590	0.000	1	106.0590	0.000	1	106.0590	0.000	1	106.0590	0.000	1	107.1040	2.184	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6]	N[5,5,6]	O	3:4:4:2:	4:3:4:	4:1:	N[5,5,6]-3:C[5]-4:C[6]-4:O-2:	C[5,6]-4:C[5,6]-3:C[5,5]-4:	C[5,6]-4:H-1:	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(OH)	N[5,5,6](C[5,6]C[5]C[6]O)(C[5,6]N[5]N[6])(C[5,5]C[5]2H)	O(C[5,6]N[5,5,6]C[5]C[6])(H)	C[5,6](N[5,5,6]C[5,5]C[5,6])(C[5]C[5]HH)(C[6]C[6]HH)(OH){1|C<3>,2|H<1>,2|N<3>,3|C<4>}	N[5,5,6](C[5,6]C[5]C[6]O)(C[5,6]N[5]N[6])(C[5,5]C[5]2H){1|C<3>,1|C<4>,9|H<1>}	O(C[5,6]N[5,5,6]C[5]C[6])(H)	111.2250	0.000	1	111.2250	0.000	1	111.2250	0.000	1	111.2250	0.000	1	111.2250	0.000	1	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6]	N[5,6]	O	3:3:3:2:	4:3:4:	4:1:	C[5,6a]-3:C[6,6a]-3:N[5,6]-3:O-2:	C[5,6]-4:C[5]-3:C[6]-4:	C[5,6]-4:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH)	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH)	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(OH){1|C<4>,1|O<1>,1|O<2>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6,6a]O)(C[5]C[5,6a]O)(C[6]C[6]HH){2|H<1>,4|C<3>}	O(C[5,6]C[5,6a]C[6,6a]N[5,6])(H)	111.2500	0.000	1	111.2500	0.000	1	111.2500	0.000	1	111.2500	0.000	1	112.1612	4.267	4	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6]	N[5,6]	O	3:3:4:2:	3:4:4:	4:1:	N[5,6]-3:C[5]-3:C[6]-4:O-2:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:	C[5,6]-4:H-1:	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O)	O(C[5,6]N[5,6]C[5]C[6])(H)	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OH){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	O(C[5,6]N[5,6]C[5]C[6])(H)	113.5170	0.000	1	113.5170	0.000	1	113.5170	0.000	1	113.5170	0.000	1	112.1612	4.267	4	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6]	N[5,6]	O	3:3:4:2:	3:4:4:	4:4:	N[5,6]-3:C[5]-3:C[6]-4:O-2:	C[5,6a]-3:C[6,6]-4:C[5,6]-4:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OC)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O)	O(C[5,6]N[5,6]C[5]C[6])(CCHH)	C[5,6](N[5,6]C[5,6a]C[6,6])(C[5]C[5,6a]O)(C[6]C[6]HH)(OC){1|C<4>,1|N<4>,2|C<3>,3|H<1>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]N[6,6]C[6]H)(C[5,6]C[5]C[6]O){1|O<1>,2|C<3>,4|C<4>,5|H<1>}	O(C[5,6]N[5,6]C[5]C[6])(CCHH)	114.1790	0.000	1	114.1790	0.000	1	114.1790	0.000	1	114.1790	0.000	1	112.1612	4.267	4	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6]	N[5,6]	O	3:4:3:2:	4:4:4:	4:4:	C[5,6a]-3:C[6,6]-4:N[5,6]-3:O-2:	C[5,6]-4:S[5]-4:C[6]-4:	C[5,6]-4:C-4:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(N[5,6]C[6]S[5])(OC)	N[5,6](C[5,6]C[5,6a]C[6,6]O)(S[5]C[5,6a]OO)(C[6]C[6]CH)	O(C[5,6]C[5,6a]C[6,6]N[5,6])(CH3)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6]C[6,6]C[6]H)(N[5,6]C[6]S[5])(OC){1|O<2>,2|C<4>,2|O<1>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5,6a]C[6,6]O)(S[5]C[5,6a]OO)(C[6]C[6]CH){2|C<3>,2|C<4>,3|H<1>}	O(C[5,6]C[5,6a]C[6,6]N[5,6])(CH3)	109.6990	0.000	1	109.6990	0.000	1	109.6990	0.000	1	109.6990	0.000	1	112.1612	4.267	4	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5,6]	N[5]	O	4:4:3:2:	4:4:4:	4:1:	C[5,5,6]-4:C[6]-4:N[5]-3:O-2:	C[5,6]-4:C[5]-4:C-4:	C[5,6]-4:H-1:	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(N[5]C[5]C)(OH)	N[5](C[5,6]C[5,5,6]C[6]O)(C[5]C[5]HH)(CCHH)	O(C[5,6]C[5,5,6]C[6]N[5])(H)	C[5,6](C[5,5,6]C[5,6a]C[5,6]C[5])(C[6]C[6]HH)(N[5]C[5]C)(OH){1|C<4>,1|O<2>,2|C<3>,7|H<1>}	N[5](C[5,6]C[5,5,6]C[6]O)(C[5]C[5]HH)(CCHH){1|C<3>,2|C<4>,4|H<1>}	O(C[5,6]C[5,5,6]C[6]N[5])(H)	110.9655	0.269	2	110.9655	0.073	2	110.9655	0.073	2	110.9655	0.073	2	110.9655	0.073	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5,5]	O	3:4:4:2:	3:4:4:	4:4:	N[5,5]-3:C[5]-4:C-4:O-2:	C[5,5]-3:C[5]-4:C[5]-4:	C[5]-4:C-4:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CH3)(OC)	N[5,5](C[5,5]C[5]N[5])(C[5]C[5]CO)(C[5]C[5]HH)	O(C[5]N[5,5]C[5]C)(CH3)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CH3)(OC){1|C<4>,2|H<1>,2|N<3>}	N[5,5](C[5,5]C[5]N[5])(C[5]C[5]CO)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<2>,3|H<1>}	O(C[5]N[5,5]C[5]C)(CH3)	103.9965	0.052	2	103.9965	0.003	2	103.9965	0.003	2	103.9965	0.003	2	103.9965	0.003	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5,6]	O	3:4:2:1:	3:2:4:	4:4:	N[5,6]-3:C[5]-4:O-2:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-4:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(OC)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]HO)	O(C[5]N[5,6]C[5]H)(CCHH)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(OC)(H){1|H<1>,3|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]HO){3|C<3>,4|H<1>}	O(C[5]N[5,6]C[5]H)(CCHH)	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	110.8370	0.000	1	110.1720	0.884	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5,6]	O	3:4:2:1:	3:4:4:	4:4:	N[5,6]-3:P[5]-4:O-2:H-1:	C[5,6,6a]-3:C[5]-4:C[6]-4:	C[5]-4:C-4:	C[5](N[5,6]C[5,6,6a]C[6])(P[5]C[5,6a]C[6a]Rh)(OC)(H)	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]P[5]HO)(C[6]C[6]CH)	O(C[5]N[5,6]P[5]H)(CCCH)	C[5](N[5,6]C[5,6,6a]C[6])(P[5]C[5,6a]C[6a]Rh)(OC)(H){1|H<1>,2|C<4>,4|C<3>}	N[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[5]P[5]HO)(C[6]C[6]CH){1|Rh<4>,1|C<4>,2|H<1>,3|C<3>}	O(C[5]N[5,6]P[5]H)(CCCH)	109.5070	0.000	1	109.5070	0.000	1	109.5070	0.000	1	109.5070	0.000	1	110.1720	0.884	2	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:2:1:	4:4:3:	4:4:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:N-3:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(OC)(H)	N[5](C[5]C[5,6a]HO)2(NC[6a]H)	O(C[5]C[5,6a]N[5]H)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(OC)(H){1|O<2>,2|C<3>,2|H<1>}	N[5](C[5]C[5,6a]HO)2(NC[6a]H){2|C<3>}	O(C[5]C[5,6a]N[5]H)(CH3)	112.5550	0.651	2	112.5550	0.423	2	112.5550	0.423	2	112.5550	0.423	2	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:2:1:	4:4:4:	4:1:	C[5,6a]-3:N[5]-3:O-2:H-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(OH)(H)	N[5](C[5]C[5,6a]HO)(S[5]C[5,6a]OO)(CC[6a]HH)	O(C[5]C[5,6a]N[5]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(OH)(H){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]HO)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	O(C[5]C[5,6a]N[5]H)(H)	111.3800	0.000	1	111.3800	0.000	1	111.3800	0.000	1	111.3800	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:2:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	113.1540	0.000	1	113.1540	0.000	1	112.1615	1.970	2	112.1615	1.970	2	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:2:	4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	111.1690	0.000	1	111.1690	0.000	1	112.1615	1.970	2	112.1615	1.970	2	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:3:2:	4:3:4:	4:4:	N[5]-3:C[5]-3:C-3:O-2:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:Si-4:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)	O(C[5]C[5]N[5]C)(SiC3)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO){1|O<1>,4|C<3>,4|H<1>}	O(C[5]C[5]N[5]C)(SiC3)	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	113.3760	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:4:2:	3:4:1:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:H-1:	C[5]-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OH){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H){1|O<1>,3|C<3>}	O(C[5]C[5]N[5]C)(H)	107.0390	0.099	2	107.0390	0.010	2	107.0390	0.010	2	107.0390	0.010	2	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:4:2:	3:4:1:	4:4:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-3:C[5]-4:H-1:	C[5]-4:C-4:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H)	O(C[5]C[5]N[5]C)(CH3)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHH)(OC){2|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(H){1|O<1>,3|C<3>}	O(C[5]C[5]N[5]C)(CH3)	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	111.7440	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:4:2:	3:4:2:	4:1:	N[5]-3:C[6a]-3:C[5]-4:O-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:H-1:	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(OH)	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]O)(N[5]C[5])	O(C[5]C[6a]C[5]N[5])(H)	C[5](N[5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(OH){1|N<2>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]N[6a])(C[5]C[6a]C[5]O)(N[5]C[5]){3|H<1>,5|C<3>}	O(C[5]C[6a]C[5]N[5])(H)	110.2450	0.000	1	110.2450	0.000	1	110.2450	0.000	1	110.2450	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:4:2:	3:4:3:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CCHH)(OH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(CC[6a]O){1|H<1>,1|O<1>,2|C<3>}	O(C[5]C[5]N[5]C)(H)	113.1220	0.000	1	113.1220	0.000	1	113.1220	0.000	1	113.1220	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:2:	4:1:	C[5]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]C[5]O)(N[5]C[5]O)(CH3)(OH){1|H<1>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(OC){1|H<1>,1|O<2>}	O(C[5]C[5]N[5]C)(H)	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	112.2540	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:4:2:	4:3:3:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(C[6a]C[6a]2)	O(C[5]C[5,6a]N[5]C)(H)	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>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(C[6a]C[6a]2){1|H<1>,5|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	105.9210	0.000	1	105.9210	0.000	1	105.9210	0.000	1	105.9210	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:3:4:2:	4:4:4:	4:1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:	C[5]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CH3)	O(C[5]C[5,6a]N[5]C)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CF3)(OH){2|C<3>,3|H<1>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]HH)(CH3){2|C<3>}	O(C[5]C[5,6a]N[5]C)(H)	111.4930	0.000	1	111.4930	0.000	1	111.4930	0.000	1	111.4930	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	3:4:2:1:	3:4:4:	4:3:	N[5]-3:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(ON)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HO)	O(C[5]C[5]N[5]H)(NC[6a]C)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(ON)(H){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HO){3|C<3>,5|H<1>}	O(C[5]C[5]N[5]H)(NC[6a]C)	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	4:3:2:1:	3:4:3:	4:4:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-4:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO)	O(C[5]C[5,5]N[5]H)(CH3)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5,6a]C)(OC)(H){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]HO)(COO){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	O(C[5]C[5,5]N[5]H)(CH3)	111.4860	0.000	1	111.4860	0.000	1	111.4860	0.000	1	111.4860	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:4:	4:1:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(OH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	O(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(OH)(H){2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	O(C[5]C[5]N[5]H)(H)	110.3830	0.021	2	110.3830	0.000	2	110.3830	0.000	2	110.3830	0.000	2	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:4:	4:4:	C[5,5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(OC)(H)	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO)	O(C[5]C[5,5]N[5]H)(CH3)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(OC)(H){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5,5]HO)(SCOO){1|C<3>,1|C<4>,2|H<1>}	O(C[5]C[5,5]N[5]H)(CH3)	109.2140	0.000	1	109.2140	0.000	1	109.2140	0.000	1	109.5325	0.070	4	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:4:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H)	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO)	O(C[5]C[5]N[5]H)(CCCH)	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]C[5]HO)(SC[6a]OO){4|H<1>}	O(C[5]C[5]N[5]H)(CCCH)	109.5945	0.252	2	109.5945	0.064	2	109.6387	0.038	3	109.5325	0.070	4	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	4:3:2:1:	4:4:4:	4:4:	C[5]-4:N[5]-3:O-2:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO)	O(C[5]C[5]N[5]H)(CCCH)	C[5](C[5]C[5]HH)(N[5]C[5]S)(OC)(H){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]HO)(SC[6a]OO){2|C<3>,4|H<1>}	O(C[5]C[5]N[5]H)(CCCH)	109.7270	0.000	1	109.7270	0.000	1	109.6387	0.038	3	109.5325	0.070	4	110.7599	4.172	23	110.6144	6.178	81
474	542	893	0:SP3_SP3_SP3	C[5]	N[5]	O	4:3:4:2:	4:3:4:	4:1:	C[5]-4:N[5]-3:C-4:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:H-1:	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH)	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH)	O(C[5]C[5]N[5]C)(H)	C[5](C[5]O[5]CO)(N[5]C[5]C)(CH3)(OH){1|O<1>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(CCCH){1|C<4>,1|O<2>}	O(C[5]C[5]N[5]C)(H)	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	111.3720	0.000	1	110.7599	4.172	23	110.6144	6.178	81
474	542	899	0:SP3_SP-NON_SP2	C[5]	N[5]	C	4:3:1:1:	3:4:1:	4:	C[5]-4:N[5]-3:C-1:C-1:	C[5]-3:C[5]-4:O-1:	C[5]-4:	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C(C[5]C[5]N[5]C)	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2{1|C<3>,1|O<1>}	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<1>,2|C<3>}	C(C[5]C[5]N[5]C)	107.0535	3.381	4	106.1570	9.564	6	106.1570	9.564	6	106.1570	9.564	6	106.1570	9.564	6	106.1570	9.564	6
474	542	899	0:SP3_SP-NON_SP2	C[5]	N[5]	C	4:3:1:1:	3:4:1:	4:	C[5]-4:N[5]-3:C-1:C-1:	C[5]-3:C[5]-4:O-1:	C[5]-4:	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C(C[5]C[5]N[5]C)	C[5](C[5]N[5]CC)(N[5]C[5]O)(C)2{1|C<3>,1|O<1>}	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)	104.3640	1.971	2	106.1570	9.564	6	106.1570	9.564	6	106.1570	9.564	6	106.1570	9.564	6	106.1570	9.564	6
474	542	909	0:SP3_SP2_SP2	C[5]	N[5]	S	4:3:2:1:	4:3:1:	4:3:	C[5]-4:N[5]-3:S-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:	C[5](C[5]N[5]HO)(N[5]C[5]H)(SC[6a])(H)	N[5](C[5]C[5]HS)(C[5]N[5]O)(H)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	C[5](C[5]N[5]HO)(N[5]C[5]H)(SC[6a])(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]HS)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	114.4490	0.000	1	111.8380	13.635	2	111.8380	13.635	2
474	542	909	0:SP3_SP2_SP2	C[5]	N[5]	S	4:3:2:1:	4:4:3:	4:3:	C[5]-4:N[5]-3:S-2:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H)	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO)	S(C[5]C[5]N[5]H)(CNS)	C[5](C[5]S[5]CC)(N[5]C[5]C)(SC)(H){2|C<4>}	N[5](C[5]C[5]HS)(C[5]S[5]CC)(CCO){2|C<4>}	S(C[5]C[5]N[5]H)(CNS)	109.2270	0.000	1	109.2270	0.000	1	109.2270	0.000	1	109.2270	0.000	1	111.8380	13.635	2	111.8380	13.635	2
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:3:3:2:	4:4:3:	4:4:	N[5,6]-3:C[5]-3:C[6]-3:S-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]N[6]O)(SC)	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]CH)(C[6]C[6]O)	S(C[5,6]N[5,6]C[5]C[6])(CCHH)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]O)(C[6]N[6]O)(SC){1|O<1>,3|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]CH)(C[6]C[6]O){1|N<3>,2|O<1>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CCHH)	107.5430	0.000	1	107.5430	0.000	1	107.5430	0.000	1	107.5430	0.000	1	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:3:4:2:	4:3:4:	4:2:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:S-2:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SS)	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]CH)	S(C[5,6]N[5,6]C[5]C[6])(SS)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SS){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,2|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(SS)	113.2990	0.055	2	113.2990	0.003	2	113.2990	0.003	2	113.2990	0.003	2	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:3:4:2:	4:3:4:	4:4:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[6]-3:C[5]-4:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SC)	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]HH)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5,6]O)(C[5]C[5]HH)(SC){1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[6]C[5,6]O)(C[5]C[5]HH){1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	106.3180	0.520	2	106.3180	0.271	2	106.3180	0.271	2	106.3180	0.271	2	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:3:4:2:	4:4:3:	4:2:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:S-2:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SS)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SS){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	110.6340	0.000	1	110.6340	0.000	1	110.6340	0.000	1	110.6340	0.000	1	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:3:4:2:	4:4:3:	4:4:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	111.9700	0.006	2	109.2187	22.710	3	109.2187	22.710	3	109.2187	22.710	3	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:3:4:2:	4:4:3:	4:4:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	103.7160	0.000	1	109.2187	22.710	3	109.2187	22.710	3	109.2187	22.710	3	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:4:3:2:	3:4:3:	4:4:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]N[6]O)(SC)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]S)(C[6]C[6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HH)(C[6]N[6]O)(SC){1|O<1>,3|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]S)(C[6]C[6]O){1|N<2>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	105.7110	0.000	1	105.7110	0.000	1	105.7110	0.000	1	105.7110	0.000	1	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:4:3:2:	4:4:3:	4:2:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:S-2:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SS)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O)	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SS){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(SC[6])	111.1010	0.000	1	111.1010	0.000	1	111.1010	0.000	1	111.1010	0.000	1	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:4:3:2:	4:4:3:	4:4:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,5]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(C[6]N[6]O)(SC)	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]S)(C[6]C[6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,5]C[6])(C[5]C[5,5]HH)(C[6]N[6]O)(SC){1|H<1>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N[5,6](C[5,5]C[5,5]N[5]H)(C[5,6]C[5]C[6]S)(C[6]C[6]O){1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	108.1090	0.000	1	108.1090	0.000	1	108.1090	0.000	1	107.9019	3.942	7	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:4:3:2:	4:4:3:	4:4:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC){1|O<1>,2|H<1>,4|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O){1|N<3>,1|O<1>,1|S<2>,3|C<4>,5|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	107.4925	0.616	4	107.4925	0.379	4	107.4925	0.379	4	107.9019	3.942	7	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5,6]	S	3:4:3:2:	4:4:3:	4:4:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HO)(C[6]N[6]O)(SC)	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HO)(C[6]N[6]O)(SC){1|C<3>,1|C<4>,1|O<1>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]O){1|N<3>,1|O<2>,2|O<1>,3|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	108.6170	4.558	2	108.6170	20.775	2	108.6170	20.775	2	107.9019	3.942	7	108.7329	8.707	18	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5,6]	N[5]	S	3:4:3:2:	4:3:4:	4:4:	C[6,6a]-3:C[5,6]-4:N[5]-3:S-2:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C-4:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]S)(SC)	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO)	S(C[5,6]C[6,6a]C[5,6]N[5])(CCCH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(N[5]C[5]S)(SC){2|Cl<1>,1|O<1>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]S)(C[5]C[5]O)(SC[6a]OO){2|Cl<1>,1|H<1>,3|C<3>}	S(C[5,6]C[6,6a]C[5,6]N[5])(CCCH)	113.0010	0.000	1	113.0010	0.000	1	113.0010	0.000	1	113.0010	0.000	1	113.0010	0.000	1	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5]	N[5]	S	3:3:2:1:	3:4:3:	4:2:	N[5]-3:N[5]-3:S-2:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:S-2:	C[5](N[5]C[6a]C[5])2(SS)(H)	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O)	S(C[5]N[5]2H)(SC[5])	C[5](N[5]C[6a]C[5])2(SS)(H){2|O<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]HS)(C[5]C[5]O){1|O<1>,2|C<4>,3|C<3>}	S(C[5]N[5]2H)(SC[5])	110.9400	4.708	2	110.9400	22.164	2	110.9400	22.164	2	110.9400	22.164	2	112.7703	12.563	4	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5]	N[5]	S	4:3:2:1:	4:3:1:	4:3:	C[5]-4:N[5]-3:S-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:	C[5](C[5]N[5]HH)(N[5]C[5]H)(SC[6a])(H)	N[5](C[5]C[5]HS)(C[5]N[5]O)(H)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	C[5](C[5]N[5]HH)(N[5]C[5]H)(SC[6a])(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]HS)(C[5]N[5]O)(H){1|C<3>,2|H<1>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	113.5700	0.000	1	113.5700	0.000	1	114.6005	2.124	2	114.6005	2.124	2	112.7703	12.563	4	109.6206	11.409	23
474	542	909	0:SP3_SP2_SP3	C[5]	N[5]	S	4:3:2:1:	4:3:1:	4:3:	C[5]-4:N[5]-3:S-2:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:	C[5](C[5]N[5]HO)(N[5]C[5]H)(SC[6a])(H)	N[5](C[5]C[5]HS)(C[5]N[5]O)(H)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	C[5](C[5]N[5]HO)(N[5]C[5]H)(SC[6a])(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]HS)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<2>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)	115.6310	0.000	1	115.6310	0.000	1	114.6005	2.124	2	114.6005	2.124	2	112.7703	12.563	4	109.6206	11.409	23
474	542	909	0:SP3_SP3_SP3	C[5,6]	N[5,6]	S	3:3:4:2:	4:4:3:	4:4:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O){1|C<4>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<3>,3|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	113.3380	0.000	1	113.4890	0.046	2	113.4890	0.046	2	113.4890	0.046	2	109.5410	20.804	4	112.6178	9.580	14
474	542	909	0:SP3_SP3_SP3	C[5,6]	N[5,6]	S	3:3:4:2:	4:4:3:	4:4:	N[5,6]-3:C[6]-3:C[5]-4:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,6]C[6])(C[6]N[5,6,6]O)(C[5]C[5,6]HH)(SC){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,5,6,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	113.6400	0.000	1	113.4890	0.046	2	113.4890	0.046	2	113.4890	0.046	2	109.5410	20.804	4	112.6178	9.580	14
474	542	909	0:SP3_SP3_SP3	C[5,6]	N[5,6]	S	3:4:3:2:	4:4:3:	4:4:	N[5,6]-3:C[5]-4:C[6]-3:S-2:	C[5,6]-4:C[5,6]-4:C[6]-3:	C[5,6]-4:C-4:	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O)	S(C[5,6]N[5,6]C[5]C[6])(CH3)	C[5,6](N[5,6]C[5,6]C[6])(C[5]C[5,6]HH)(C[6]N[5,6]O)(SC){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5]C[6]S)(C[6]C[5,6]O){1|C<3>,1|N<3>,1|O<1>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	S(C[5,6]N[5,6]C[5]C[6])(CH3)	105.5930	0.136	2	105.5930	0.018	2	105.5930	0.018	2	105.5930	0.018	2	109.5410	20.804	4	112.6178	9.580	14
474	542	909	0:SP3_SP3_SP3	C[5]	N[5]	S	3:3:2:1:	4:4:2:	4:4:	C[5,6a]-3:N[5]-3:S-2:H-1:	C[5]-4:S[5]-4:C-2:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H)	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a])	S(C[5]C[5,6a]N[5]H)(CCCH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]){2|C<3>}	S(C[5]C[5,6a]N[5]H)(CCCH)	115.5130	0.000	1	115.5130	0.000	1	115.5130	0.000	1	115.5130	0.000	1	113.8485	1.013	10	112.6178	9.580	14
474	542	909	0:SP3_SP3_SP3	C[5]	N[5]	S	3:3:2:1:	4:4:4:	4:4:	C[5,6a]-3:N[5]-3:S-2:H-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H)	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CCHH)	S(C[5]C[5,6a]N[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	S(C[5]C[5,6a]N[5]H)(CCHH)	113.5770	0.819	4	113.5770	0.670	4	113.6636	0.755	9	113.6636	0.755	9	113.8485	1.013	10	112.6178	9.580	14
474	542	909	0:SP3_SP3_SP3	C[5]	N[5]	S	3:3:2:1:	4:4:4:	4:4:	C[5,6a]-3:N[5]-3:S-2:H-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H)	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]HH)	S(C[5]C[5,6a]N[5]H)(CCHH)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(SC)(H){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]HS)(S[5]C[5,6a]OO)(CC[6a]HH){2|C<3>}	S(C[5]C[5,6a]N[5]H)(CCHH)	113.7328	0.997	5	113.7328	0.994	5	113.6636	0.755	9	113.6636	0.755	9	113.8485	1.013	10	112.6178	9.580	14
474	542	914	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:2:3:1:	4:3:4:	4:3:	C[5,6]-4:N[6]-2:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6])(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5])	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6])(N[5]C[5]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5]){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	109.1875	0.117	2	109.1875	0.014	2	109.1875	0.014	2	109.1875	0.014	2	108.3600	1.102	4	108.3600	1.102	4
474	542	914	0:SP3_SP2_SP2	C[5,6]	N[5]	N[6]	4:3:2:3:	4:3:4:	4:3:	C[5,6]-4:C[6a]-3:N[6]-2:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5a,6]-3:	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5a,6])(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5a,6]N[5a,6]S[5a])	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5a,6])(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,4|C<3>}	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5a,6]N[5a,6]S[5a]){1|C<4>,2|N<3>,6|C<3>}	107.5325	0.743	2	107.5325	0.552	2	107.5325	0.552	2	107.5325	0.552	2	108.3600	1.102	4	108.3600	1.102	4
474	542	914	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:2:3:1:	4:3:4:	4:3:	C[5,6]-4:N[6]-2:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6])(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH)	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5])	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6])(N[5]C[5]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5]){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	108.9080	0.000	1	108.9080	0.000	1	108.4820	0.363	2	108.4820	0.363	2	107.4810	1.739	4	107.4810	1.739	4
474	542	914	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:2:3:1:	4:3:4:	4:3:	C[5,6]-4:N[6]-2:N[5]-3:H-1:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-3:	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6])(N[5]C[5]C)(H)	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5])	C[5,6](C[5,6]N[5]N[6]H)(N[6]C[5,6])(N[5]C[5]C)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|S<2>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]N[5]O)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[6](C[5,6]C[5,6]N[5]H)(C[5,6]N[5,6]S[5]){1|H<1>,2|C<3>,2|C<4>,2|N<3>}	108.0560	0.000	1	108.0560	0.000	1	108.4820	0.363	2	108.4820	0.363	2	107.4810	1.739	4	107.4810	1.739	4
474	542	914	0:SP3_SP2_SP3	C[5,6]	N[5]	N[6]	4:3:2:3:	4:3:4:	4:3:	C[5,6]-4:C[6a]-3:N[6]-2:N[5]-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:C[5,6]-3:	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5,6])(N[5]C[5]C)	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3)	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5,6]N[5,6]S[5])	C[5,6](C[5,6]C[6a]N[5]N[6])(C[6a]C[6a]2)(N[6]C[5,6])(N[5]C[5]C){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[5,6]C[6a]N[6])(C[5]N[5]O)(CH3){1|C<4>,1|N<3>,4|C<3>}	N[6](C[5,6]C[5,6]C[6a]N[5])(C[5,6]N[5,6]S[5]){2|C<4>,2|N<3>,5|C<3>}	106.4800	0.919	2	106.4800	0.845	2	106.4800	0.845	2	106.4800	0.845	2	107.4810	1.739	4	107.4810	1.739	4
474	542	914	6:SP3_SP2_SP2	C[5,6]	N[5,6]	N[6]	3:4:2:3:	4:4:3:	4:2:	N[5,6]-3:C[5]-4:N[6]-2:C-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:N[6]-2:	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO)	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O)	N[6](C[5,6]N[5,6]C[5]C)(N[6]C[6])	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO){1|C<3>,2|H<1>,3|O<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O){1|N<2>,2|H<1>,3|O<1>}	N[6](C[5,6]N[5,6]C[5]C)(N[6]C[6]){1|C<3>,1|C<4>,1|O<1>,1|S<4>,2|H<1>}	110.3620	0.000	1	110.3620	0.000	1	110.3620	0.000	1	110.3620	0.000	1	110.3620	0.000	1	110.3620	0.000	1
474	542	924	0:SP3_SP-NON_SP2	C[5,5,6]	N[5,5]	Br	3:4:4:1:	4:4:3:	4:	N[5,5]-3:C[5,6]-4:C[5,6]-4:Br-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO)	Br(C[5,5,6]C[5,6]2N[5,5])	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br){1|C<3>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CCO){1|C<3>,7|H<1>}	Br(C[5,5,6]C[5,6]2N[5,5])	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1	117.8330	0.000	1
474	542	924	0:SP3_SP-NON_SP3	C[5,5,6]	N[5,5]	Br	3:4:4:1:	4:4:3:	4:	N[5,5]-3:C[5,6]-4:C[5,6]-4:Br-1:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br)	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O)	Br(C[5,5,6]C[5,6]2N[5,5])	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)2(Br){1|C<3>,4|H<1>}	N[5,5](C[5,5,6]C[5,6]2Br)(C[5,5,6]C[5,6]2H)(CC[6a]O){1|C<3>,7|H<1>}	Br(C[5,5,6]C[5,6]2N[5,5])	115.7330	0.000	1	115.7330	0.000	1	115.7330	0.000	1	115.7330	0.000	1	115.7330	0.000	1	112.2288	2.390	9
474	542	924	0:SP3_SP-NON_SP3	C[5,5]	N[3x5]	Br	3:3:3:1:	4:4:4:	4:	N[3x5]-3:C[5]-3:C[5]-3:Br-1:	C[5,5]-4:C[5,5]-4:C[5,5]-4:	C[5,5]-4:	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Br)	N[3x5](C[5,5]C[5]2Br)3	Br(C[5,5]N[3x5]C[5]2)	C[5,5](N[3x5]C[5,5]2)(C[5]C[5]Cl)2(Br){2|Br<1>,2|Cl<1>,2|C<3>}	N[3x5](C[5,5]C[5]2Br)3{6|Cl<1>}	Br(C[5,5]N[3x5]C[5]2)	112.1742	0.592	6	112.1742	0.350	6	112.1742	0.350	6	112.1742	0.350	6	112.1742	0.350	6	112.2288	2.390	9
474	542	924	0:SP3_SP-NON_SP3	C[5,6]	N[5,6]	Br	4:3:1:1:	4:4:4:	4:	C[5,6]-4:N[5,6]-3:Br-1:H-1:	C[5,6]-4:C[5,6]-4:S[6]-4:	C[5,6]-4:	C[5,6](C[5,6]C[6,6a]C[5,6]H)(N[5,6]C[5,6]S[6])(Br)(H)	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO)	Br(C[5,6]C[5,6]N[5,6]H)	C[5,6](C[5,6]C[6,6a]C[5,6]H)(N[5,6]C[5,6]S[6])(Br)(H){1|C<4>,1|H<1>,2|O<1>,3|C<3>}	N[5,6](C[5,6]C[5,6]C[6]H)(C[5,6]C[5,6]BrH)(S[6]C[6,6a]OO){1|C<4>,3|C<3>,3|H<1>}	Br(C[5,6]C[5,6]N[5,6]H)	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	112.2288	2.390	9
474	542	924	0:SP3_SP-NON_SP3	C[5]	N[5,6]	Br	3:4:1:1:	4:4:4:	4:	N[5,6]-3:C[5]-4:Br-1:H-1:	C[5,6]-4:S[6]-4:C[5]-4:	C[5]-4:	C[5](N[5,6]C[5,6]S[6])(C[5]C[5,6]BrH)(Br)(H)	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]BrH)	Br(C[5]N[5,6]C[5]H)	C[5](N[5,6]C[5,6]S[6])(C[5]C[5,6]BrH)(Br)(H){2|C<3>,2|O<1>,3|H<1>}	N[5,6](C[5,6]C[5,6]HH)(S[6]C[6,6a]OO)(C[5]C[5]BrH){1|Br<1>,2|C<3>,2|H<1>}	Br(C[5]N[5,6]C[5]H)	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	112.2288	2.390	9
474	542	930	0:SP3_SP2_SP2	C[5,5,6]	N[5,5]	C	3:4:3:3:	4:4:3:	4:4:1:	C[5,6,6a]-3:C[3,5,6]-4:N[5,5]-3:C-3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:C-4:O-1:	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO)	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O)	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[3,5,6]C[3,5,6]O[3]H)(N[5,5]C[5,5,6]C)(CCO){2|C<3>,3|H<1>}	N[5,5](C[5,5,6]C[5,6,6a]C[3,5,6]C)(C[5,5,6]C[5,6,6a]C[3,5,6]H)(CC[6a]O){1|O<2>,2|C<3>,2|H<1>}	C(C[5,5,6]C[5,6,6a]C[3,5,6]N[5,5])(CH3)(O)	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	118.1500	0.000	1	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C	3:3:4:3:	4:4:3:	4:2:1:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	109.7250	0.000	1	109.7250	0.000	1	109.7250	0.000	1	109.7250	0.000	1	111.2156	3.557	12	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5,6]	N[5,6]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	111.3511	1.916	11	111.3511	3.671	11	111.3511	3.671	11	111.3511	3.671	11	111.2156	3.557	12	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:3:4:3:	4:3:4:	4:2:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	113.9900	0.000	1	113.9900	0.000	1	113.6660	0.210	2	113.6660	0.210	2	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:3:4:3:	4:3:4:	4:2:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]S[5]CH){1|O<1>,2|C<4>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	113.3420	0.000	1	113.3420	0.000	1	113.6660	0.210	2	113.6660	0.210	2	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:3:4:3:	4:4:3:	4:2:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	110.0090	1.055	2	110.0090	1.113	2	110.7262	1.220	4	110.7262	1.220	4	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:3:4:3:	4:4:3:	4:2:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	111.4435	0.699	2	111.4435	0.489	2	110.7262	1.220	4	110.7262	1.220	4	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:3:1:	3:4:3:	4:2:1:	N[5,5]-3:C[3,5,5]-4:C-3:H-1:	P[3,5,5]-3:C[5,5]-4:C[6a]-3:	C[5,5]-4:N-2:H-1:	C[5,5](N[5,5]P[3,5,5]C[6a])(C[3,5,5]P[3,3,5]2O)(CHN)(H)	N[5,5](P[3,5,5]P[3,3,5]2)(C[5,5]C[3,5,5]CH)(C[6a]C[6a]2)	C(C[5,5]C[3,5,5]N[5,5]H)(NC[6a])(H)	C[5,5](N[5,5]P[3,5,5]C[6a])(C[3,5,5]P[3,3,5]2O)(CHN)(H){2|C<3>}	N[5,5](P[3,5,5]P[3,3,5]2)(C[5,5]C[3,5,5]CH)(C[6a]C[6a]2){1|O<2>,2|C<3>,2|C<4>}	C(C[5,5]C[3,5,5]N[5,5]H)(NC[6a])(H)	111.9060	0.000	1	111.9060	0.000	1	111.9060	0.000	1	111.9060	0.000	1	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:3:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]CH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<4>,1|O<2>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	112.8020	0.000	1	112.8020	0.000	1	113.0267	0.132	3	113.0267	0.132	3	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:3:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]O[5]HH)(C[5]C[5]O)(COO){1|C<4>,1|O<1>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	113.4460	0.000	1	113.4460	0.000	1	113.0267	0.132	3	113.0267	0.132	3	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:3:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,3|O<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<2>,2|O<1>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	112.8320	0.000	1	112.8320	0.000	1	113.0267	0.132	3	113.0267	0.132	3	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:4:3:	4:3:3:	4:3:3:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-3:	C[5,5]-4:C[6a]-3:C-3:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(CC[6a]C)	N[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2	C(C[5,5]N[5,5]C[5]2)(C[6a]C[6a]2)(CHH)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(CC[6a]C){2|O<1>,4|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2{8|H<1>}	C(C[5,5]N[5,5]C[5]2)(C[6a]C[6a]2)(CHH)	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	110.7200	0.000	1	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CH)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O){2|C<3>,4|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	111.3510	0.000	1	111.3510	0.000	1	111.0100	2.030	4	111.0100	2.030	4	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,3|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	112.8840	0.000	1	111.3630	4.627	2	111.0100	2.030	4	111.0100	2.030	4	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<4>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	109.8420	0.000	1	111.3630	4.627	2	111.0100	2.030	4	111.0100	2.030	4	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]HH)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O){1|C<3>,5|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	109.9630	0.000	1	109.9630	0.000	1	111.0100	2.030	4	111.0100	2.030	4	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	4:3:4:3:	4:3:4:	4:2:1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[5,5]HH)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,5]O)(C[5]O[5]CC)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,5]HH)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,5]O)(C[5]O[5]CC){1|C<3>,1|C<4>,4|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	112.1135	1.875	2	112.1135	3.514	2	112.1135	3.514	2	112.1135	3.514	2	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5,5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C[5]-4:C[5,5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)(COO)	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]C[5]HH)(COO){1|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5]C[6a]C[5]H)(C[5,5]C[5]2C)(C[5]C[5]O){4|C<3>,6|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	109.2575	0.418	2	109.2575	0.175	2	109.2575	0.175	2	109.2575	0.175	2	111.5118	2.512	19	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:2:3:	3:4:4:	4:3:1:	C[5,5]-4:N[5]-3:O[5]-2:C-3:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	109.7480	0.000	1	109.7480	0.000	1	109.7480	0.000	1	109.7480	0.000	1	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:1:	4:2:1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H)	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	110.3410	0.717	2	110.3410	0.514	2	110.3410	0.514	2	110.3754	3.169	22	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:1:	4:2:1:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]C)(N[5]C[5]H)(COO){1|H<1>,3|C<3>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]H)(H){1|H<1>,4|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	110.0460	0.000	1	110.0460	0.000	1	112.3675	10.779	2	110.3754	3.169	22	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:1:	4:2:1:	C[5,5]-4:C[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]O[5]O)(N[5]C[5]H)(COO){1|C<3>,1|O<1>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]O)(H){1|C<4>,1|O<1>,1|O<2>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	114.6890	0.000	1	114.6890	0.000	1	112.3675	10.779	2	110.3754	3.169	22	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:1:	4:2:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]H)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5,5]C[5,5]N[5]2)(OC)(O)	110.1578	1.653	18	110.1578	2.733	18	110.1578	2.733	18	110.3754	3.169	22	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	110.4580	1.178	2	110.4580	1.388	2	110.4580	1.388	2	111.0907	3.615	48	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	C(C[5,5]C[5,5]N[5]2)(OC)(O)	111.2818	1.665	25	110.8771	3.315	38	111.1182	3.726	46	111.0907	3.615	48	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5,5]C[5,5]N[5]2)(OC)(O)	110.0990	1.919	13	110.8771	3.315	38	111.1182	3.726	46	111.0907	3.615	48	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CN[5]HH){1|N<3>,2|C<3>,2|C<4>}	C(C[5,5]C[5,5]N[5]2)(OC)(O)	112.2631	2.150	8	112.2631	4.622	8	111.1182	3.726	46	111.0907	3.615	48	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:3:3:	4:4:3:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-4:C-3:	C[5,5]-4:N-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O)	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO){2|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]C[5]HH)(CC[6a]O){1|O<2>,2|C<3>,3|H<1>}	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	106.6520	0.000	1	106.6520	0.000	1	106.6520	0.000	1	106.6520	0.000	1	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:3:4:3:	3:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(COO){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(H){1|C<4>,3|H<1>,4|C<3>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	110.2190	0.000	1	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:4:3:3:	3:4:3:	4:2:1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:C-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(CCO)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,6a]N[5]H)(C[5]C[6a]C[5]H)(N[5]C[5,6a]C)(COO){2|H<1>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]C)(CCO){1|C<4>,1|N<3>,3|C<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:4:3:3:	4:3:3:	4:2:1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-3:N-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]N)(COO)	N[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(NCH)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]N)(COO){1|O<1>,4|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]O[5]O)(NCH){2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	107.8950	0.000	1	107.8950	0.000	1	107.8950	0.000	1	110.4440	12.995	2	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,5]	N[5]	C	4:4:3:3:	4:3:3:	4:2:1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C[5,5]-4:N[5]-3:C-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO)	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(CNS)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]N[5]C)(COO){2|C<3>,5|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5]C)(CNS){1|C<3>,2|C<4>,4|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	112.9930	0.000	1	112.9930	0.000	1	112.9930	0.000	1	110.4440	12.995	2	110.7803	3.687	76	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:3:2:3:	4:3:2:	4:1:1:	C[6,6a]-3:N[5,6]-3:S[5]-2:C-3:	C[5,6]-4:C[6]-3:N[5]-2:	C[5,6]-4:O-1:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO)	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]N[6]C)(N[5]C[5])	C(C[5,6]C[6,6a]N[5,6]S[5])(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(S[5]C[5])(COO){1|C<4>,1|H<1>,2|C<3>,2|N<3>}	N[5,6](C[5,6]C[6,6a]S[5]C)(C[6]N[6]C)(N[5]C[5]){1|H<1>,1|N<3>,2|C<3>}	C(C[5,6]C[6,6a]N[5,6]S[5])(O)2	110.3410	0.000	1	110.3410	0.000	1	110.3410	0.000	1	110.3410	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-3:	C[5,6]-4:C-2:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(CCH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]C[5]C)(C[6]C[6]C)	C(C[5,6]C[5a,6]N[5,6]C[5])(CC)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5,6a]C[6])(C[5]C[5,6a]O)(CCH){1|C<4>,6|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5a,6]C[5]C)(C[6]C[6]C){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C(C[5,6]C[5a,6]N[5,6]C[5])(CC)(H)	111.6690	0.000	1	111.6690	0.000	1	111.6690	0.000	1	111.6690	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:3:3:3:	4:4:3:	4:2:1:	N[5a,6]-3:C[5,6a]-3:N[5,6]-3:C-3:	C[5,6]-4:S[5]-4:C[6]-3:	C[5,6]-4:O-2:O-1:	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO)	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O)	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	C[5,6](N[5a,6]C[5a,6,6a]C[5a])(C[5,6a]C[5,6a]C[6a])(N[5,6]C[6]S[5])(COO){2|H<1>,3|O<1>,5|C<3>}	N[5,6](C[5,6]C[5,6a]N[5a,6]C)(S[5]C[5,6a]OO)(C[6]C[6,6a]O){5|C<3>}	C(C[5,6]C[5,6a]N[5a,6]N[5,6])(OC)(O)	107.3090	0.000	1	107.3090	0.000	1	107.3090	0.000	1	107.3090	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:3:3:3:	4:4:3:	4:3:1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:N-3:O-1:	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	C[5,6](C[5a,6]N[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CNO){1|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>}	C(C[5,6]C[5a,6]N[5,6]C[5])(NC[6]H)(O)	109.7150	0.000	1	109.7150	0.000	1	109.7150	0.000	1	109.7150	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:3:4:3:	4:4:3:	4:2:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:O-2:O-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|C<4>,1|N<3>,5|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(OC)(O)	109.9320	0.000	1	109.9320	0.000	1	109.9320	0.000	1	109.9320	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:N-3:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO)	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5,6a]O)	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO){1|O<1>,3|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,6a]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5,6a]O){2|H<1>,4|C<3>}	C(C[5,6]C[5,6a]N[5,6]C[6])(NCH)(O)	113.4610	0.000	1	113.4610	0.000	1	113.4610	0.000	1	111.4735	7.900	2	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:3:4:3:	4:4:3:	4:3:1:	C[5a,6]-3:N[5,6]-3:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C-3:H-1:	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HO)(CCH)	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O)	C(C[5,6]C[5a,6]N[5,6]C[5])(CCH)(H)	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]HO)(CCH){1|C<4>,1|O<1>,2|C<3>,5|H<1>}	N[5,6](C[5,6]C[5a,6]C[5]C)(C[6]C[6]HH)(C[5]C[5]O){1|C<3>,1|N<3>,1|O<2>,5|H<1>}	C(C[5,6]C[5a,6]N[5,6]C[5])(CCH)(H)	109.4860	0.000	1	109.4860	0.000	1	109.4860	0.000	1	111.4735	7.900	2	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:2:3:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:O[6]-2:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[5,6]-4:C-3:H-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH)	C(C[5,6]N[5,6]C[5]O[6])(CC[6a]H)(H)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH){2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH){1|H<1>,2|C<4>,4|C<3>}	C(C[5,6]N[5,6]C[5]O[6])(CC[6a]H)(H)	113.1870	0.000	1	113.1870	0.000	1	113.1870	0.000	1	113.1870	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:2:3:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:N[6]-2:C-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:O-2:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO)	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O)	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6])(COO){1|C<3>,2|H<1>,3|O<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O){1|N<2>,2|H<1>,3|O<1>}	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:3:3:	3:4:4:	4:2:1:	N[5,6]-3:C[6]-4:C[5]-3:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[5,6]-4:O-2:O-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6a]C[6])(C[6]C[6a]C[6]H)(C[5]C[5,6a]O)(COO){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]C)(C[6]C[6]HH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	112.4790	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:3:3:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:N[6]-3:C-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:O-2:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO)	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O)	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]S[5]HH)(N[6]N[6]H)(COO){1|C<3>,2|H<1>,3|O<1>}	N[5,6](C[5,6]C[5]N[6]C)(C[5]S[5]HH)(C[6]C[6]O){1|N<2>,3|H<1>,3|O<1>}	C(C[5,6]N[5,6]C[5]N[6])(OC)(O)	107.4800	0.000	1	107.4800	0.000	1	107.4800	0.000	1	107.4800	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:3:3:	4:4:3:	4:3:1:	C[6,6a]-3:C[5,5]-4:N[5,6]-3:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:C-3:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(CCH)	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[6]C[6]HH)(C[5]C[5]C)	C(C[5,6]C[6,6a]C[5,5]N[5,6])(CC[6a]H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,5]C[5,6a]2C[5])(N[5,6]C[5]C[6])(CCH){1|C<4>,3|H<1>,8|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]C)(C[6]C[6]HH)(C[5]C[5]C){2|H<1>,5|C<3>}	C(C[5,6]C[6,6a]C[5,5]N[5,6])(CC[6a]H)(H)	108.9520	0.000	1	108.9520	0.000	1	108.9520	0.000	1	108.9520	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C[5,6]-4:C[5,6]-4:C-3:	C[5,6]-4:O-2:O-1:	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO)	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5,6]C)(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<4>,5|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[5]C[6]H)(CC[6a]O){1|C<4>,8|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	111.5630	0.000	1	111.5630	0.000	1	111.5630	0.000	1	110.0353	2.749	3	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:O-2:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO)	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HH)(COO){1|C<3>,7|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]H){1|C<3>,1|C<4>,6|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	108.2720	0.000	1	108.2720	0.000	1	108.2720	0.000	1	110.0353	2.749	3	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,6]-3:C[6]-4:C[5]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:O-2:O-1:	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)(COO)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(C[5]C[5]HH)(COO){1|O<1>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]C[5]O){2|C<3>,6|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	110.2710	0.000	1	110.2710	0.000	1	110.2710	0.000	1	110.0353	2.749	3	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	4:3:3:3:	4:4:3:	4:3:1:	C[3x5,6]-4:N[5,6]-3:N[6]-3:C-3:	C[5,6]-4:C[5]-4:C[6]-3:	C[5,6]-4:C-3:H-1:	C[5,6](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5,6]C[5]C[6])(N[6]C[6a]C[6])(CCH)	N[5,6](C[5,6]C[3x5,6]N[6]C)(C[5]C[5,5,6]HH)(C[6]N[6]O)	C(C[5,6]C[3x5,6]N[5,6]N[6])(CC[6a]H)(H)	C[5,6](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5,6]C[5]C[6])(N[6]C[6a]C[6])(CCH){1|N<3>,2|C<4>,2|O<1>,3|C<3>,4|H<1>}	N[5,6](C[5,6]C[3x5,6]N[6]C)(C[5]C[5,5,6]HH)(C[6]N[6]O){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(C[5,6]C[3x5,6]N[5,6]N[6])(CC[6a]H)(H)	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	111.4400	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	4:3:4:3:	4:4:3:	4:3:1:	C[5]-4:N[5,6]-3:C[6]-4:C-3:	C[5,6]-4:C[6]-4:C[5]-3:	C[5,6]-4:N-3:O-1:	C[5,6](C[5]C[6a]O[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO)	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]O[5]O)	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	C[5,6](C[5]C[6a]O[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(CNO){1|O<1>,2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5]C[6]C)(C[6]C[6,6a]HH)(C[5]O[5]O){3|C<3>,3|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(NCH)(O)	112.4982	0.331	4	112.4982	0.110	4	112.4982	0.110	4	112.4982	0.110	4	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5,6]	C	4:4:3:3:	4:4:1:	4:2:1:	C[3,5]-4:C[6]-4:N[5,6]-3:C-3:	C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O-2:O-1:	C[5,6](C[3,5]N[3,5]C[3]C)(C[6]C[6a]N[6]H)(N[5,6]C[5,6]H)(COO)	N[5,6](C[5,6]N[3,5]C[6a]C[6])(C[5,6]C[3,5]C[6]C)(H)	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	C[5,6](C[3,5]N[3,5]C[3]C)(C[6]C[6a]N[6]H)(N[5,6]C[5,6]H)(COO){1|H<1>,5|C<3>}	N[5,6](C[5,6]N[3,5]C[6a]C[6])(C[5,6]C[3,5]C[6]C)(H){1|C<4>,1|H<1>,1|N<2>,5|C<3>}	C(C[5,6]C[3,5]N[5,6]C[6])(OC)(O)	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	110.8147	3.579	21	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5]	C	3:3:4:3:	4:4:3:	4:1:1:	C[5,6]-3:N[5]-3:C[6]-4:C-3:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5,6]-4:H-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(C[6]N[6]HH)(CHO)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2)	C(C[5,6]C[5,6]C[6]N[5])(H)(O)	C[5,6](C[5,6]C[6,6a]C[5])(N[5]C[6a]C[5])(C[6]N[6]HH)(CHO){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[6a]C[5]H)(C[6a]C[6a]2){1|N<3>,5|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(H)(O)	109.0390	0.000	1	109.0390	0.000	1	109.0390	0.000	1	109.0390	0.000	1	109.7390	6.787	7	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5]	C	3:4:3:3:	3:4:4:	4:1:1:	C[5,6]-3:C[6]-4:N[5]-3:C-3:	C[5,6a]-3:C[5,6]-4:C-4:	C[5,6]-4:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[5,6]CC)(N[5]C[5,6a]C)(CHH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(CH3)	C(C[5,6]C[5,6]C[6]N[5])(H)2	C[5,6](C[5,6]C[5,6a]C[6])(C[6]C[5,6]CC)(N[5]C[5,6a]C)(CHH){2|C<4>,3|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]C)(CH3){1|H<1>,2|C<4>,4|C<3>}	C(C[5,6]C[5,6]C[6]N[5])(H)2	110.0800	0.000	1	110.0800	0.000	1	110.0800	0.000	1	110.0800	0.000	1	109.7390	6.787	7	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5]	C	3:4:3:3:	4:3:1:	4:3:1:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[5,6]C[6,6a]C[5,6]N[5])(CC[6a]H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H){1|Br<1>,1|C<4>,5|C<3>}	C(C[5,6]C[6,6a]C[5,6]N[5])(CC[6a]H)(H)	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	113.0420	0.000	1	109.7390	6.787	7	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5]	C	4:3:4:3:	4:3:2:	4:2:1:	C[5,6]-4:N[5]-3:C[6]-4:C-3:	C[5,6]-4:C[6a]-3:N[5]-2:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,6]C[5]C[6]H)(N[5]C[6a]N[5])(C[6]O[6]HO)(COO)	N[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5])	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[5]C[6]H)(N[5]C[6a]N[5])(C[6]O[6]HO)(COO){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,2|O<2>,3|C<3>,4|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	109.3530	0.000	1	109.3530	0.000	1	109.3530	0.000	1	109.3530	0.000	1	109.7390	6.787	7	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5]	C	4:4:3:3:	4:3:3:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C[5]-3:	C[5,6]-4:N-3:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(N[5]C[5]2)(CNO)	N[5](C[5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6a]O)2	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(N[5]C[5]2)(CNO){2|O<1>,3|C<3>,4|H<1>}	N[5](C[5,6]C[5,5,6]C[5,6]C)(C[5]C[5,6a]O)2{2|C<4>,3|C<3>,3|H<1>}	C(C[5,6]C[5,5,6]C[5,6]N[5])(NCH)(O)	108.8440	0.000	1	108.8440	0.000	1	108.8440	0.000	1	108.8440	0.000	1	109.7390	6.787	7	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5]	C	4:4:3:3:	4:3:4:	4:2:1:	C[5,6]-4:C[6]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N-2:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(CHN)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)	C(C[5,6]C[5,6]C[6]N[5])(NN)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]C)(CHN){1|C<3>,1|O<1>,4|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH){2|C<3>,5|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(NN)(H)	105.2420	0.000	1	105.2420	0.000	1	105.2420	0.000	1	105.2420	0.000	1	109.7390	6.787	7	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5,6]	N[5]	C	4:4:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:S-4:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(CCH)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]S)(CCH){1|C<3>,1|O<1>,5|H<1>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(SC[6a]OO){1|C<3>,1|C<4>,5|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	109.7390	6.787	7	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:2:4:3:	4:3:4:	4:4:1:	N[5,5]-3:O[5]-2:C-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-4:C-4:O-1:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,5]O)(C[5]O[5]CC)	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,5]O)(C[5]O[5]CC){1|C<3>,1|C<4>,4|H<1>}	C(C[5]N[5,5]O[5]C)(CH3)(O)	110.3015	0.035	2	110.3015	0.001	2	110.3015	0.001	2	110.3015	0.001	2	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:2:4:3:	4:4:3:	4:4:1:	N[5,5]-3:O[5]-2:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:O-1:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O)	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O){1|C<3>,5|H<1>}	C(C[5]N[5,5]O[5]C)(CH3)(O)	110.4730	0.000	1	110.9385	0.433	2	110.9385	0.433	2	110.9385	0.433	2	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:2:4:3:	4:4:3:	4:4:1:	N[5,5]-3:O[5]-2:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C-4:O-1:	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O)	C(C[5]N[5,5]O[5]C)(CH3)(O)	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CH3)(CCO){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CC)(C[5]C[5]O){2|C<3>,4|H<1>}	C(C[5]N[5,5]O[5]C)(CH3)(O)	111.4040	0.000	1	110.9385	0.433	2	110.9385	0.433	2	110.9385	0.433	2	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|S<2>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH){2|H<1>,5|C<3>}	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	112.0545	0.292	2	112.0545	0.085	2	112.0545	0.085	2	112.0545	0.085	2	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	C(C[5]N[5,5]C[5]H)(OC)(O)	111.2730	0.000	1	111.2730	0.000	1	111.2730	0.000	1	112.5015	7.578	4	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O){1|N<3>,7|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	109.2020	0.000	1	109.2020	0.000	1	112.9110	10.361	3	112.5015	7.578	4	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(COO)(H)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	C(C[5]N[5,5]C[5]H)(OH)(O)	114.5560	0.000	1	114.5560	0.000	1	112.9110	10.361	3	112.5015	7.578	4	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(COO)(H)	N[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]CH)(C[5]C[5]O){1|C<4>,1|N<3>,4|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	114.9750	0.000	1	114.9750	0.000	1	112.9110	10.361	3	112.5015	7.578	4	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	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>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	C(C[5]N[5,5]C[5]C)(OC)(O)	106.6860	0.000	1	106.6860	0.000	1	109.8450	19.959	2	108.8747	12.804	3	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO){1|O<1>,1|O<2>,2|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	C(C[5]N[5,5]C[5]C)(OC)(O)	113.0040	0.000	1	113.0040	0.000	1	109.8450	19.959	2	108.8747	12.804	3	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[6]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O)	C(C[5]N[5,5]C[5]C[6])(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O){2|C<4>,2|O<2>,3|H<1>}	C(C[5]N[5,5]C[5]C[6])(OC)(O)	106.9340	0.000	1	106.9340	0.000	1	106.9340	0.000	1	108.8747	12.804	3	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5,6]-4:N[5,5]-3:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH)	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	111.7030	0.000	1	111.7030	0.000	1	111.7030	0.000	1	111.7030	0.000	1	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,5]	C	4:3:3:1:	4:3:3:	4:3:1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(CC[6a]O)(H)	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,3|C<3>}	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	112.3780	0.000	1	112.3780	0.000	1	112.3780	0.000	1	112.3780	0.000	1	111.1533	5.477	15	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:3:4:3:	3:4:3:	4:3:1:	C[5,6a]-3:N[5,6]-3:C[3]-4:C-3:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[3]C[3]2H)(CCH)	N[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]C[3]C)(C[6]C[6]H)	C(C[5]C[5,6a]N[5,6]C[3])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]C[6])(C[3]C[3]2H)(CCH){4|C<3>,6|H<1>}	N[5,6](C[5,6]C[5,6a]C[6])(C[5]C[5,6a]C[3]C)(C[6]C[6]H){2|C<4>,3|C<3>,3|H<1>}	C(C[5]C[5,6a]N[5,6]C[3])(CCH)(H)	112.8170	0.000	1	112.8170	0.000	1	112.8170	0.000	1	112.8170	0.000	1	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(COO)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	107.1060	0.000	1	107.1060	0.000	1	107.1060	0.000	1	107.1060	0.000	1	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CC[6a]H)(H)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(CC[6a]H)(H)	110.4070	0.817	2	110.4070	0.668	2	110.4070	0.668	2	110.4070	0.668	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:4:3:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-4:C-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCC)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	110.7150	0.000	1	110.7150	0.000	1	110.7150	0.000	1	110.7150	0.000	1	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:C[5,6]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CCH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CHH)(H)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CCH)(H){4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]C[5]CH){4|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(CHH)(H)	110.9070	0.000	1	110.9070	0.000	1	110.9070	0.000	1	110.3220	0.684	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:C[5,6]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CC[6a]O)(H){1|S<4>,3|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6])(C[5]C[5]CH){1|N<2>,1|S<4>,2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	109.7370	0.000	1	109.7370	0.000	1	109.7370	0.000	1	110.3220	0.684	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-3:C[5]-4:C[6]-3:	C[5]-4:N[6]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CN[6]O)(H)	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CN[6]O)(H){1|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5])(C[5]C[5]CH)(C[6]C[6]H){3|C<3>,3|H<1>}	C(C[5]N[5,6]C[5]H)(N[6]C[6,6a]2)(O)	107.7010	0.000	1	107.7010	0.000	1	107.7010	0.000	1	107.7010	0.000	1	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:4:4:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-3:C[6]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|C<3>,1|N<2>,4|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CH){2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	111.5730	0.000	1	111.5730	0.000	1	111.5730	0.000	1	111.5730	0.000	1	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH){3|H<1>,6|C<3>}	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	111.9645	0.005	2	111.9645	0.000	2	111.9645	0.000	2	111.9645	0.000	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:3:4:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[6]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[6]C[5,6]O)(C[5]C[5]CH){1|C<3>,1|C<4>,1|N<3>,1|O<1>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	111.9300	0.846	2	111.9300	0.715	2	111.9300	0.715	2	111.9300	0.715	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(COO)(H)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(COO)(H){2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H){1|Br<1>,2|H<1>,4|C<3>}	C(C[5]N[5,6]C[5]H)(OC)(O)	112.6660	0.000	1	112.6660	0.000	1	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(COO)(H)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]HH)(COO)(H){2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H){1|C<2>,3|C<3>,3|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	111.5760	0.000	1	111.5760	0.000	1	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<2>,6|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	112.0530	0.000	1	112.6984	2.733	8	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|I<1>,1|N<3>,6|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	112.7906	1.763	7	112.6984	2.733	8	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H)	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|N<2>,2|C<4>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	112.6290	0.000	1	112.9415	0.195	2	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H)	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|N<3>,2|C<4>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	113.2540	0.000	1	112.9415	0.195	2	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	N[5,6](C[5,6]C[5,6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[5,6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,2|O<2>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	110.4550	0.000	1	110.4550	0.000	1	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|N<2>,1|O<2>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	109.0080	0.000	1	110.9280	4.986	4	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|N<3>,1|O<2>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	114.1540	0.000	1	110.9280	4.986	4	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,1|O<1>,2|C<4>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,2|O<2>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	110.2020	0.000	1	110.9280	4.986	4	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H)	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]S[5]HH)(COO)(H){1|H<1>,2|C<4>,3|O<1>}	N[5,6](C[5,6]C[6]S[5]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|N<2>,1|O<2>,2|O<1>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	110.3480	0.000	1	110.9280	4.986	4	112.1105	2.960	17	112.1105	2.960	17	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)(C[6]C[6]H){1|Br<1>,2|H<1>,4|C<3>}	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	111.9580	0.000	1	111.9580	0.000	1	111.9580	0.000	1	110.6630	3.354	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:N-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CNO)(H)	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O)	C(C[5]N[5,6]C[5]H)(NCH)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CNO)(H){1|O<1>,2|C<4>,3|H<1>}	N[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]O){1|C<4>,1|N<3>,7|H<1>}	C(C[5]N[5,6]C[5]H)(NCH)(O)	109.3680	0.000	1	109.3680	0.000	1	109.3680	0.000	1	110.6630	3.354	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:3:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:C-3:	C[5,6]-3:C[6]-4:C[5]-4:	C[5]-4:N-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CC)	C(C[5]N[5,6]C[5]C)(NC[6]H)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO){1|C<3>,1|N<2>,4|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CC){2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]C)(NC[6]H)(O)	107.5830	0.000	1	107.5830	0.000	1	107.5830	0.000	1	107.5830	0.000	1	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:3:3:	3:4:4:	4:4:1:	N[5,6]-3:C[5]-4:C-3:C-3:	C[5,6]-3:C[6]-4:C[5]-4:	C[5]-4:C-4:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO)	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CC)	C(C[5]N[5,6]C[5]C)(CH3)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCO)(CNO){1|C<3>,1|N<2>,4|H<1>}	N[5,6](C[5,6]C[5]N[6])(C[6]C[6,6a]HH)(C[5]C[5]CC){2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]C)(CH3)(O)	111.1430	0.000	1	111.1430	0.000	1	111.1430	0.000	1	111.1430	0.000	1	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5,6]	C	3:4:4:3:	3:4:4:	4:2:1:	N[5,6]-3:C[5]-4:C-4:C-3:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO){1|C<4>,2|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC){2|C<3>,2|C<4>,6|H<1>}	C(C[5]N[5,6]C[5]C)(OC)(O)	112.4200	0.000	2	112.4200	0.000	2	112.4200	0.000	2	112.4200	0.000	2	111.3869	3.408	36	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:2:3:1:	4:4:3:	4:3:3:	N[5]-3:O[5]-2:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:C-3:	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO)	C(C[5]N[5]O[5]H)(CC[6a]O)2	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H){2|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]CH)(CCO){2|H<1>}	C(C[5]N[5]O[5]H)(CC[6a]O)2	113.6150	0.000	1	113.6150	0.000	1	113.1865	0.367	2	113.1865	0.367	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:2:3:1:	4:4:3:	4:3:3:	N[5]-3:O[5]-2:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:C-3:	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H)	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO)	C(C[5]N[5]O[5]H)(CC[6a]O)2	C[5](N[5]C[5]C)(O[5]C[5])(CCC)(H){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(CCO){2|C<3>,2|H<1>}	C(C[5]N[5]O[5]H)(CC[6a]O)2	112.7580	0.000	1	112.7580	0.000	1	113.1865	0.367	2	113.1865	0.367	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:2:3:3:	4:3:4:	4:2:1:	N[5]-3:S[5]-2:C-3:C-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]CC)	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5])(COO)2{1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]S[5]CC){2|H<1>,6|C<3>}	C(C[5]N[5]S[5]C)(OC)(O)	112.2848	0.615	4	112.2848	0.379	4	112.2848	0.379	4	112.2848	0.379	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:2:4:3:	4:2:3:	4:3:1:	N[5]-3:S[5]-2:C-4:C-3:	C[5]-4:N[5]-2:C-3:	C[5]-4:C-3:H-1:	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH)	N[5](C[5]S[5]CC)(N[5]C[5])(CCO)	C(C[5]N[5]S[5]C)(CCC)(H)	C[5](N[5]N[5]C)(S[5]C[5])(CCHH)(CCH){1|N<3>}	N[5](C[5]S[5]CC)(N[5]C[5])(CCO){1|N<3>}	C(C[5]N[5]S[5]C)(CCC)(H)	112.6590	0.000	1	112.6590	0.000	1	112.6590	0.000	1	112.6590	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:2:4:3:	4:3:3:	4:2:1:	N[5]-3:N[5]-2:C-4:C-3:	C[5]-4:N[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO)	N[5](C[5]N[5]CC)(N[5]C[5]C)(COO)	C(C[5]N[5]2C)(OH)(O)	C[5](N[5]N[5]C)(N[5]C[5])(CCCH)(COO){2|C<3>}	N[5](C[5]N[5]CC)(N[5]C[5]C)(COO){1|C<3>}	C(C[5]N[5]2C)(OH)(O)	111.8920	0.000	1	111.8920	0.000	1	111.8920	0.000	1	111.8920	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:2:3:	3:4:3:	4:3:1:	N[5]-3:C[6a]-3:S[5]-2:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO)	C(C[5]C[6a]N[5]S[5])(CC[6a]H)(H)	C[5](N[5]C[5,6a]C)(C[6a]C[6a]2)(S[5]C[5,6a])(CCH){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]S[5]C)(CCO){1|H<1>,4|C<3>}	C(C[5]C[6a]N[5]S[5])(CC[6a]H)(H)	111.7100	0.000	1	111.7100	0.000	1	111.7100	0.000	1	111.7100	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:2:3:	4:3:3:	4:2:1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){1|Cl<1>,1|H<1>,1|S<2>,3|C<3>}	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|S<2>,2|C<3>}	C(C[5]C[6a]N[5]2)(OC)(O)	108.7740	0.000	1	110.1315	3.686	2	110.1315	3.686	2	110.1315	3.686	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:2:3:	4:3:3:	4:2:1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){3|C<3>,3|H<1>}	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){1|H<1>,2|C<3>}	C(C[5]C[6a]N[5]2)(OC)(O)	111.4890	0.000	1	110.1315	3.686	2	110.1315	3.686	2	110.1315	3.686	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	3:4:3:	4:3:2:	N[5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C-2:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]C)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CC[6a]C)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){2|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)	112.7900	0.000	1	112.7900	0.000	1	112.7900	0.000	1	112.7900	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	3:4:4:	3:4:1:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:O-1:	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH){3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	111.7930	0.000	1	111.7930	0.000	1	111.7930	0.000	1	111.7930	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	3:4:4:	4:2:1:	N[5]-3:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-2:H-1:	C[5](N[5]C[5,6a]S)2(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO)	C(C[5]N[5]2H)(CC)(H)	C[5](N[5]C[5,6a]S)2(CCH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(SC[6a]OO){1|H<1>,1|S<4>,2|C<3>}	C(C[5]N[5]2H)(CC)(H)	110.8625	2.058	2	110.8625	4.237	2	110.8625	4.237	2	110.8625	4.237	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:3:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5]H)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(COO)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5]H)(OC)(O)	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	113.3430	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,1|C<4>}	C(C[5]C[5]N[5]H)(CCH)(H)	113.3040	0.000	1	113.3040	0.000	1	113.3040	0.000	1	113.3040	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:3:1:	4:3:3:	C[5,6a]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC)(H)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]N[5]H)(CHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCC)(H){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(H){2|C<3>}	C(C[5]C[5,6a]N[5]H)(CHH)(COO)	112.6630	0.000	1	112.6630	0.000	1	112.6630	0.000	1	112.6630	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:3:4:	4:3:1:	N[5]-3:C[5]-3:C-3:H-1:	C[5]-4:C[6]-3:C[5]-4:	C[5]-4:N[6]-3:O-1:	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H)	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]H)(CN[6]O)(H){1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6]C[6]N[6])(C[5]C[5]CH){4|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1	110.0430	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:4:3:	4:2:1:	N[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]C)2(COO)(H)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCO){1|C<3>,2|H<1>}	C(C[5]N[5]2H)(OC)(O)	110.5585	0.078	2	110.5585	0.006	2	110.3323	0.098	4	110.3323	0.098	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:4:3:	4:2:1:	N[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]C)2(COO)(H)	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[5]C)2(COO)(H){4|H<1>}	N[5](C[5]C[5]HH)(C[5]N[5]CH)(CCS){1|C<3>,2|H<1>}	C(C[5]N[5]2H)(OC)(O)	110.1060	0.286	2	110.1060	0.082	2	110.3323	0.098	4	110.3323	0.098	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:4:3:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCH)(H)	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(C[6a]C[6a]2)	C(C[5]C[5,6a]N[5]H)(CC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCH)(H){3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(C[6a]C[6a]2){2|H<1>,4|C<3>}	C(C[5]C[5,6a]N[5]H)(CC[6a]H)(H)	114.0785	0.449	2	114.0785	0.202	2	114.0785	0.202	2	114.0785	0.202	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:2:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]H)(N[5]C[5,6]S)(COO)(H){1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.7130	0.000	1	112.7130	0.000	1	112.7130	0.000	1	112.7130	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(CC[6a]O)(H){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	114.7850	0.000	1	114.7850	0.000	1	114.7850	0.000	1	114.7850	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:2:	4:3:1:	4:4:1:	C[5]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]O)(CH3)(O)	C[5](C[5]C[5]C)(N[5]C[5]H)(CCO)(OH){1|C<4>,1|O<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){2|C<4>}	C(C[5]C[5]N[5]O)(CH3)(O)	106.7540	0.000	1	106.7540	0.000	1	106.7540	0.000	1	106.7540	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:2:	4:3:2:	4:4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[3]-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	110.2330	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:2:	4:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]O)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH){2|C<3>}	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	113.9000	0.000	1	113.9000	0.000	1	113.9000	0.000	1	112.8363	1.113	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:2:	4:3:4:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]N)(CC3)	C(C[5]C[5,6a]N[5]O)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CNO)(OH){1|H<1>,1|N<2>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]N)(CC3){2|C<3>}	C(C[5]C[5,6a]N[5]O)(NCH)(O)	112.3045	0.728	2	112.3045	0.529	2	112.3045	0.529	2	112.8363	1.113	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:2:	4:4:3:	4:2:1:	C[5]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[6a]N[5])(N[5]C[5]C)(COO)(OH){1|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CO)(CC[6a]O){3|C<3>}	C(C[5]C[5]N[5]O)(OC)(O)	110.2060	0.000	1	110.2060	0.000	1	110.2060	0.000	1	110.2060	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:2:	4:4:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-4:S[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO)	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO)	C(C[5]C[5,6a]N[5]O)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S[5])(COO)(OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>,2|O<1>}	N[5](C[5]C[5,6a]CO)(C[5]C[5]O[5]H)(S[5]C[5,6a]OO){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6a]N[5]O)(OC)(O)	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	111.7980	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	3:3:4:	4:2:1:	N[5]-3:C[5]-3:C-3:N-3:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CN)	C(C[5]C[5]N[5]N)(OC)(O)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]O)(COO)(NCN){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CN){1|O<1>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5]N)(OC)(O)	111.1160	0.000	1	111.1160	0.000	1	111.1160	0.000	1	111.1160	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	3:4:1:	4:2:1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C(C[5]C[5a]C[5]N[5])(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5a]C[5]N[5])(OC)(O)	109.3120	0.000	1	109.3120	0.000	1	109.4565	0.042	2	109.4565	0.042	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	3:4:1:	4:2:1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C(C[5]C[5a]C[5]N[5])(OC[6])(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5a]C[5]N[5])(OC[6])(O)	109.6010	0.000	1	109.6010	0.000	1	109.4565	0.042	2	109.4565	0.042	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	3:4:3:	4:2:1:	C[5,6a]-3:N[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a,6a]C[6a])(N[5]C[5,6a]C)(COO)2{1|H<1>,3|C<3>}	N[5](C[5,6a]C[5,6a,6a]C[6a])(C[5]C[5,6a]CC)(CC[6a]O){1|H<1>,3|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	109.6940	0.750	2	109.6940	0.562	2	109.6940	0.562	2	109.6940	0.562	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	3:4:4:	4:2:1:	C[5]-3:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	109.5350	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:2:1:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:N[5]-2:H-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O)	N[5](C[5]C[6a]C[5]C)(N[5]C[5])(H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]N[5]H)(CC[6a]O){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(N[5]C[5])(H){1|O<1>,3|C<3>}	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(O)	109.6830	0.000	1	109.6830	0.000	1	109.6830	0.000	1	109.6830	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:1:	4:2:1:	C[5,5a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[5,5a]C[6a]C)(C[5]N[5,5a]O)(H)	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,5a]C[6a]C)(C[5]N[5,5a]O)(H){4|C<3>}	C(C[5]C[5,5a]C[6a]N[5])(OC)(O)	110.0760	0.000	1	110.0760	0.000	1	110.0760	0.000	1	110.2177	0.164	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:1:	4:2:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]O)(N[5]C[5]H)(COO){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5])(H){1|O<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	110.6740	0.000	1	110.6740	0.000	1	110.2885	0.297	2	110.2177	0.164	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:1:	4:2:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]H)(COO){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	109.9030	0.000	1	109.9030	0.000	1	110.2885	0.297	2	110.2177	0.164	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:3:	4:2:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]C)(COO)2{1|C<2>,1|N<3>,2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]N)(CHO){1|C<2>,1|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.1815	1.167	2	110.1815	1.363	2	110.1815	1.363	2	110.1815	1.363	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:4:	4:2:1:	N[5]-3:C[5]-3:C-3:C-3:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5]C)(COO)2{5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CC){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	114.4875	0.914	2	114.4875	0.836	2	114.4875	0.836	2	114.4875	0.836	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO)	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(CCHH)	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(N[5]C[5]C)(CNO){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5]C)(C[5]C[5,6a]O)(CCHH){1|N<2>,3|C<3>}	C(C[5]C[5,6a]C[5]N[5])(NC[6]H)(O)	113.0490	0.000	1	113.0490	0.000	1	113.0490	0.000	1	112.6645	0.296	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:4:	4:3:1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCH)	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CCHH)	C(C[5]C[5,6a]C[6a]N[5])(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCH){1|O<1>,3|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(C[5]C[5,6a]O)(CCHH){4|C<3>}	C(C[5]C[5,6a]C[6a]N[5])(CCH)(H)	112.2800	0.000	1	112.2800	0.000	1	112.2800	0.000	1	112.6645	0.296	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:3:4:	4:3:2:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:N-2:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(N[5]C[5]C)(CCN)	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(CC[6a]HH)	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(N[5]C[5]C)(CCN){1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(CC[6a]HH){1|S<2>,3|C<3>}	C(C[5]C[5,6a]C[5a]N[5])(COO)(NN)	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	112.7680	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:4:1:	4:1:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]C)(N[5]C[5]O)(CHH)2{1|Ni<6>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)2	110.0020	0.048	2	110.0020	0.002	2	110.0020	0.002	2	110.0020	0.002	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:4:1:	4:2:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2	N[5](C[5]C[5]CC)2(O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(COO)2{1|H<1>,2|C<3>}	N[5](C[5]C[5]CC)2(O){2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.9910	3.113	4	109.9910	9.694	4	109.9910	9.694	4	109.9910	9.694	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:4:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){2|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(NCH)(O)	106.9520	0.000	1	106.9520	0.000	1	107.5880	0.809	2	107.5880	0.809	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:4:3:	4:3:1:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[6a]C[5]N[5])(NC[6]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]C)(N[5]C[5]C)(CNO){1|Cl<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){1|C<4>,1|H<1>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(NC[6]H)(O)	108.2240	0.000	1	108.2240	0.000	1	107.5880	0.809	2	107.5880	0.809	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:3:3:	4:4:4:	4:2:1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:S[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	107.8320	0.000	1	107.8320	0.000	1	107.8320	0.000	1	107.8320	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:3:4:	4:2:1:	N[5]-3:C[5]-3:C-4:C-3:	C[5,6]-3:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO)	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]O)(CH3)(COO){2|C<3>,2|C<4>}	N[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]C[5]CC){1|O<1>,2|C<3>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	112.6220	0.000	1	112.6220	0.000	1	112.6220	0.000	1	112.6220	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:2:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){2|H<1>,4|C<3>}	C(C[5]N[5]2C)(OC)(O)	111.2360	0.000	1	111.2360	0.000	1	112.0168	1.729	5	112.0168	1.729	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:2:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){1|C<4>,2|H<1>,3|C<3>}	C(C[5]N[5]2C)(OC)(O)	111.8930	1.570	3	112.2120	2.051	4	112.0168	1.729	5	112.0168	1.729	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:2:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5])	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]){1|Cl<1>,1|C<4>,1|H<1>,3|C<3>}	C(C[5]N[5]2C)(OC)(O)	113.1690	0.000	1	112.2120	2.051	4	112.0168	1.729	5	112.0168	1.729	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:3:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	111.3325	0.923	2	111.3325	0.852	2	111.3325	0.852	2	110.3175	1.667	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:3:	4:2:1:	N[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.3025	0.173	2	109.3025	0.030	2	109.3025	0.030	2	110.3175	1.667	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	C(C[5]C[5]N[5]C)(CCC)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(CCH){1|C<4>,1|O<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(CCC)(H)	112.4540	0.000	1	112.4540	0.000	1	112.4540	0.000	1	112.4196	0.890	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:3:	4:3:1:	N[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CH3)(CNO){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]C){1|O<1>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	112.4110	1.089	4	112.4110	1.186	4	112.4110	1.186	4	112.4196	0.890	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	3:4:4:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO)	C(C[5]C[5]N[5]C)(CC[6a]H)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]S)(CH3)(CCH){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(SC[6a]OO){1|H<1>,1|O<1>,2|C<3>}	C(C[5]C[5]N[5]C)(CC[6a]H)(H)	110.3350	0.000	1	110.3350	0.000	1	110.3350	0.000	1	110.3350	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:1:	4:2:1:	C[5,5a]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5,5a]CC)(C[5]N[5,5a]O)(H)	C(C[5]C[5,5a]N[5]C)(OC)(O)	C[5](C[5,5a]N[5,5a]C[5a])(N[5]C[5]H)(CH3)(COO){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,5a]CC)(C[5]N[5,5a]O)(H){2|C<3>}	C(C[5]C[5,5a]N[5]C)(OC)(O)	113.1840	0.000	1	113.1840	0.000	1	113.1840	0.000	1	110.1317	11.579	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CCHO)(COO){1|O<1>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(OC)(O)	108.3490	4.336	2	108.3490	18.801	2	109.1143	11.158	3	110.1317	11.579	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO)	N[5](C[5]C[5]CC)(C[5]N[5]O)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO){1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(H){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.6450	0.000	1	110.6450	0.000	1	109.1143	11.158	3	110.1317	11.579	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:1:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]C)(H)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[5]O)(N[5]C[5]H)(CH3)(CNO){1|C<3>,1|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(H){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	109.8015	0.310	2	109.8015	0.096	2	109.8015	0.096	2	109.8015	0.096	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:3:	4:2:1:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(COO){1|O<1>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(OC[6a])(O)	108.3210	0.000	1	108.3210	0.000	1	108.3210	0.000	1	108.3210	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:3:	4:3:1:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(CCH)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]O[5]S)	C(C[5]C[6a]C[5]N[5])(CHH)(H)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]O[5]HH)(CCH){1|S<1>,2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]O[5]S){4|C<3>,4|H<1>}	C(C[5]C[6a]C[5]N[5])(CHH)(H)	109.7100	0.000	1	109.7100	0.000	1	109.7100	0.000	1	109.9225	0.090	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:3:	4:3:1:	N[5]-3:C[6a]-3:C[5]-4:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CNO){1|O<1>,4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|C<3>,6|H<1>}	C(C[5]C[6a]C[5]N[5])(NHH)(O)	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	109.9225	0.090	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO)	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CC)(C[5]C[5,6a]O)(SC[6a]OO){2|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	113.0730	0.000	1	113.0730	0.000	1	113.0730	0.000	1	110.8344	6.261	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:4:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO){2|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CH3){2|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	109.7770	0.000	1	109.7770	0.000	1	112.3347	3.106	4	110.8344	6.261	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:4:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(OC)(O)	113.1873	0.545	3	113.1873	0.297	3	112.3347	3.106	4	110.8344	6.261	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:4:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	N[5](C[5]N[5]CC)(C[5]N[5]C)(CH3){1|C<3>}	C(C[5]N[5]2C)(OC)(O)	108.7745	1.806	4	108.7745	3.262	4	108.7745	3.262	4	110.8344	6.261	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]HH)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<3>,1|C<4>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CC[6a]HH){1|C<3>,1|O<1>}	C(C[5]C[5]N[5]C)(NCH)(O)	112.6770	0.000	1	112.6770	0.000	1	112.1945	0.466	2	112.1945	0.466	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:3:4:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO)	N[5](C[5]C[5]CC)(C[5]N[5]O)(CH3)	C(C[5]C[5]N[5]C)(NCC)(O)	C[5](C[5]N[5]O)(N[5]C[5]C)(CH3)(CNO){1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(CH3){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(NCC)(O)	111.7120	0.000	1	111.7120	0.000	1	112.1945	0.466	2	112.1945	0.466	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:1:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH)	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O)	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]C)(N[5]C[5]O)(CH3)(CHH){1|Ni<6>,2|C<4>}	N[5](C[5]C[5]CC)(C[5]N[5]CC)(O){1|Ni<6>,1|C<3>}	C(C[5]C[5]N[5]C)(H)2	110.9800	0.000	1	110.9800	0.000	1	110.9800	0.000	1	110.9800	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:2:1:	C[5,6]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<1>,3|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){4|C<3>}	C(C[5]C[5,6]N[5]C)(OC)(O)	108.3760	0.000	1	108.3760	0.000	1	108.3760	0.000	1	108.8107	0.671	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO)	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CC)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<2>,3|C<3>}	N[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CC)(H){4|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	108.5140	0.000	1	108.5140	0.000	1	108.5140	0.000	1	108.8107	0.671	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	110.0330	0.000	1	110.0330	0.000	1	110.0330	0.000	1	108.8107	0.671	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:2:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:O-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO)	N[5](C[5]C[5]CC)2(O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO){1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CC)2(O){2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	108.3200	0.000	1	108.3200	0.000	1	108.3200	0.000	1	108.8107	0.671	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:3:4:	4:3:3:	N[5]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:C-3:	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CCC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(CC[6a]2)(COO)	C[5](N[5]C[5,6a]C[6a])(C[5]C[5,6a]HH)(CCC)(H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH){4|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(CC[6a]2)(COO)	110.8890	0.000	1	110.8890	0.000	1	110.8890	0.000	1	110.8890	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5])	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H){1|Br<1>,1|C<3>,1|N<2>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]){1|Br<1>,1|Cl<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.5010	0.000	1	110.5010	0.000	1	110.6304	0.603	5	110.6304	0.603	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HP)(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5])	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HP)(COO)(H){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]){1|P<4>,3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.1780	0.000	1	111.1780	0.000	1	110.6304	0.603	5	110.6304	0.603	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]N[5])	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CC)(COO)(H){2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]N[5]){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.6765	1.353	2	110.6765	1.830	2	110.6304	0.603	5	110.6304	0.603	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]N[5])	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]N[5]CH)(COO)(H){2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]N[5]){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.1200	0.000	1	110.1200	0.000	1	110.6304	0.603	5	110.6304	0.603	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N[5]-3:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN[5]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5])	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CN[5]O)(H){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]){3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	111.3110	0.729	3	111.3110	0.531	3	111.3110	0.531	3	108.8306	12.456	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C[6a]-3:O-1:	C[5](N[5]C[6a]O[5])(C[5]C[4,5]HH)(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[4,5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[4,5]HH)(CC[6a]O)(H){1|C<4>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[4,5]){1|C<4>,3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	106.2540	0.000	1	106.2540	0.000	1	105.1100	2.617	2	108.8306	12.456	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C[6a]-3:O-1:	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5,5])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,5]HH)(CC[6a]O)(H){1|O<2>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5,5]){1|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	103.9660	0.000	1	103.9660	0.000	1	105.1100	2.617	2	108.8306	12.456	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:3:2:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:N-3:N-2:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CNN)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5])	C(C[5]C[5]N[5]H)(NHH)(NO)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CNN)(H){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]){3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(NHH)(NO)	113.7230	0.000	1	113.7230	0.000	1	113.7230	0.000	1	113.7230	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:3:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(COO)(H){2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C){1|C<4>,2|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	114.2220	0.000	2	114.2220	0.000	2	114.2220	0.000	2	114.2220	0.000	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:3:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CH)(CCH)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	110.8430	0.000	1	110.8430	0.000	1	110.8430	0.000	1	110.8430	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH){2|C<3>,6|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.6940	0.000	1	111.6940	0.000	1	111.2955	0.318	2	111.2955	0.318	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)(H){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH){2|C<3>,6|H<1>}	C(C[5]C[5]N[5]H)(NHH)(O)	110.8970	0.000	1	110.8970	0.000	1	111.2955	0.318	2	111.2955	0.318	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	4:3:4:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HO)(COO)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|O<2>,4|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	115.5380	0.000	1	115.5380	0.000	1	115.5380	0.000	1	115.5380	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	4:3:4:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C[6a])(C[5]C[5,5]CH)(CC[6a]O)(H){2|N<2>,4|C<3>}	N[5](C[5,5]C[5,5]C[6a]N[5])(C[6a]C[6a]2)(C[5]C[5]CH){1|N<2>,1|N<3>,3|H<1>,6|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	113.0350	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H)	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5,6]C)(C[5]C[5,5]HH)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<2>}	N[5](C[5,5,6]C[5,5]N[5,6]C[6])(C[5]C[5]CH)(COO){1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	111.4410	5.281	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H){2|C<3>,4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2){1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.8160	0.000	1	109.8160	0.000	1	109.8160	0.000	1	111.4410	5.281	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	4:4:3:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H)	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]2)(C[5]C[5]CH)(CCO){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(CHH)(H)	111.9405	0.248	4	111.9405	0.061	4	112.8796	1.478	7	112.8796	1.478	7	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	4:4:3:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H){2|C<3>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(CNO){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(CCH)(H)	113.8935	0.337	2	113.8935	0.114	2	112.8796	1.478	7	112.8796	1.478	7	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:1:	4:4:3:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H)	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]HH)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5]3)(C[5]C[5]CH)(CCO){1|C<4>,2|C<3>,6|H<1>}	C(C[5]C[5]N[5]H)(CHH)(H)	114.6080	0.000	1	114.6080	0.000	1	112.8796	1.478	7	112.8796	1.478	7	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:2:	3:4:2:	4:1:1:	N[5]-3:C[5]-4:C-3:O-2:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:H-1:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5])	C(C[5]C[5]N[5]O)(H)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CHO)(OH){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CO)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]O)(H)(O)	111.7150	0.000	1	111.7150	0.000	1	111.7150	0.000	1	111.7150	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:2:	3:4:4:	4:2:1:	N[5]-3:C[5]-4:C-3:O-2:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]CO)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]CO){3|C<3>,5|H<1>}	C(C[5]C[5]N[5]O)(OC)(O)	113.7920	0.000	1	113.7920	0.000	1	113.7920	0.000	1	113.7920	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:2:	4:3:4:	4:2:1:	N[5]-3:C[5]-4:C-3:O-2:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(COO)(OH){1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO){5|C<3>,5|H<1>}	C(C[5]C[5]N[5]O)(OC)(O)	115.1270	0.185	2	115.1270	0.034	2	115.1270	0.034	2	115.1270	0.034	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:C-3:C-3:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2	N[5](C[6a]C[6a]2)(C[5]C[5]CC)2	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2{2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)2{2|C<3>,6|H<1>}	C(C[5]C[5]N[5]C)(NCH)(O)	111.2410	2.603	4	111.2410	6.777	4	111.1138	8.383	6	111.1138	8.383	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:C-3:C-3:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2	N[5](C[6a]C[6a]2)(C[5]C[5]CC)2	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CNO)2{2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)2{2|C<3>,6|H<1>}	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	110.8595	4.625	2	110.8595	21.392	2	111.1138	8.383	6	111.1138	8.383	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	4:3:1:	4:3:1:	C[5a]-3:C[5,5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O)	N[5](C[5]C[5,5]C[5a]C)(C[5]C[3x5]O)(H)	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5,5]C[3x5]O[5]H)(N[5]C[5]H)(CC[6a]O){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]C[5a]C)(C[5]C[3x5]O)(H){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C(C[5]C[5,5]C[5a]N[5])(C[6a]C[6a]2)(O)	107.1520	0.000	2	107.1520	0.000	2	107.1520	0.000	2	107.1520	0.000	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	4:3:4:	4:3:1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|C<3>,1|N<2>,1|O<1>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CCHH){2|C<3>,3|H<1>}	C(C[5]C[6a]C[5]N[5])(NCH)(O)	114.4760	0.000	1	114.4760	0.000	1	111.5740	16.843	2	111.5740	16.843	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	4:3:4:	4:3:1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){1|O<1>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]O)(CC[6a]HH){2|C<3>,4|H<1>}	C(C[5]C[6a]C[5]N[5])(NHH)(O)	108.6720	0.000	1	108.6720	0.000	1	111.5740	16.843	2	111.5740	16.843	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	4:4:1:	4:2:1:	C[5,6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO)	N[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(H)	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(N[5]S[5]H)(COO){3|H<1>,3|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(H){1|C<4>,1|F<1>,3|C<3>}	C(C[5]C[5,6a]C[5]N[5])(OC)(O)	105.1180	0.000	1	105.1180	0.000	1	105.1180	0.000	1	105.1180	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	4:4:3:	4:3:1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O)	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[5a]O){2|C<3>,4|H<1>}	C(C[5]C[6a]C[5]N[5])(NHH)(O)	111.1020	0.000	1	111.1020	0.000	1	109.9048	4.879	4	109.9048	4.879	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	4:4:3:	4:3:1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[6a]C[5]N[5])(NC[6a]H)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C(C[5]C[6a]C[5]N[5])(NC[6a]H)(O)	106.6430	0.000	1	106.6430	0.000	1	109.9048	4.879	4	109.9048	4.879	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:3:	4:4:3:	4:3:1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[6a]C[5]N[5])(NHH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]C)(CNO){2|C<3>,6|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CC[6a]O){2|C<3>,4|H<1>}	C(C[5]C[6a]C[5]N[5])(NHH)(O)	110.9370	0.658	2	110.9370	0.432	2	109.9048	4.879	4	109.9048	4.879	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:3:4:	3:4:3:	4:3:3:	N[5]-3:C[5]-4:C-3:C-4:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:C-3:	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]O[5]O)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CHH)	C[5](N[5]C[6a]C[5])(C[5]O[5]CH)(CC[6a]C)(CH3){1|O<1>,2|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CHH)	110.6790	0.000	1	110.6790	0.000	1	110.6790	0.000	1	110.6790	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:4:3:	3:4:2:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5])	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(CH3)(COO){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]){3|C<3>,4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	111.6650	0.000	1	111.6650	0.000	1	111.6650	0.000	1	111.6650	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	3:4:4:3:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:N-3:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO){2|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HH){2|C<3>,6|H<1>}	C(C[5]C[5]N[5]C)(NCH)(O)	111.5900	0.000	1	111.5900	0.000	1	111.5900	0.000	1	111.5900	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:O-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H)	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]CH)(O)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]O)(COO)(H){1|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]C[6a])(C[5]C[5,6]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(OC)(O)	110.8890	0.000	1	110.8890	0.000	1	110.8890	0.000	1	111.2785	0.303	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]S)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|S<1>,2|C<3>}	N[5](C[5]C[5,5]S)(C[5]C[5]CH)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	111.6680	0.000	1	111.6680	0.000	1	111.6680	0.000	1	111.2785	0.303	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:1:	4:3:2:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:N-2:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]N)(H)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NO)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]N)(H){1|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NO)	112.2950	0.006	2	112.2950	0.000	2	112.2950	0.000	2	112.2950	0.000	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:1:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]C)(H)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]C)(H){1|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCH)	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	112.6770	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:1:	4:4:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:O-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CCC)(H)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O)	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CCC)(H){1|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(O){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(CHH)	112.3270	0.000	1	112.3270	0.000	1	112.3270	0.000	1	112.3270	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:2:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5])	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCH)(H){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(CHH)(H)	113.0180	0.291	2	113.0180	0.085	2	113.0180	0.085	2	113.0180	0.085	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:3:	3:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5a]-3:C[5]-4:O-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CC[5a]O)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(COO){2|C<3>,3|H<1>}	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]H)(O)	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-3:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|N<2>}	N[5](C[5,5]C[5,5]N[5])(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.0505	0.968	2	111.0505	0.937	2	111.0505	0.937	2	110.9950	0.478	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(COO)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.8840	0.000	1	110.8840	0.000	1	110.8840	0.000	1	110.9950	0.478	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CCO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]C[5]N[5]H)(CHN)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CCO)(H){1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(CHN)(O)	111.2130	0.000	1	111.2130	0.000	1	111.2130	0.000	1	110.9390	0.150	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H){6|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]C){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	110.6650	0.000	1	110.6650	0.000	1	110.6650	0.000	1	110.9390	0.150	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-3:C-3:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(CCC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(CHH)(COO)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(CCC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCO){1|H<1>,1|O<2>,3|C<3>}	C(C[5]C[5]N[5]H)(CHH)(COO)	110.8960	0.000	1	110.8960	0.000	1	110.8960	0.000	1	110.8960	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCH)(H)	111.0320	0.000	1	111.0320	0.000	1	111.0320	0.000	1	112.1057	2.494	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	111.8640	0.000	1	111.8640	0.000	1	111.8640	0.000	1	112.1057	2.494	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[6a]N[5])(C[5]C[5]CH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CNO)(H){2|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]CH)(CC[6a]HH){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	109.6090	0.000	1	109.6090	0.000	1	109.6090	0.000	1	112.1057	2.494	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]C[5,5]HH)(N[5]C[5]S)(CCH)(H){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5,5]O)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCH)(H)	113.3290	0.410	2	113.3290	0.168	2	113.3290	0.168	2	112.1057	2.494	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]CO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CC[6a]O)(H){1|O<2>,2|H<1>,5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]CO){3|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	113.4710	0.000	1	113.4710	0.000	1	113.4710	0.000	1	112.1057	2.494	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:3:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCC)(H)	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO)	C(C[5]C[5,5]N[5]H)(CHH)(COO)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCC)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5,5]CH)(SC[6a]OO){1|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]H)(CHH)(COO)	109.3840	0.154	2	109.3840	0.024	2	109.3840	0.024	2	111.5176	5.757	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCO)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCO)(COO)	114.0740	0.341	2	114.0740	0.116	2	112.9400	3.916	3	111.5176	5.757	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CC[6a]H)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]H)(COO)	110.6720	0.000	1	110.6720	0.000	1	112.9400	3.916	3	111.5176	5.757	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-4:O-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCO)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(O)	110.3580	0.000	1	110.3580	0.000	1	110.3580	0.000	1	110.3580	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]N[5]H)(COO)(H)	N[5](C[5]C[5]CH)(N[5]C[5])(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]N[5]H)(COO)(H){1|C<3>}	N[5](C[5]C[5]CH)(N[5]C[5])(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:2:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-2:H-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CC[6a]O)(H)	N[5](C[5]C[5]CH)(N[5]C[5])(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]N[5]H)(CC[6a]O)(H){1|C<4>,2|C<3>}	N[5](C[5]C[5]CH)(N[5]C[5])(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	111.0850	0.000	1	111.0850	0.000	1	111.0850	0.000	1	111.0850	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){2|C<3>,3|H<1>}	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]N[5]H)(OC)(O)	113.3420	0.000	1	113.3420	0.000	1	113.3420	0.000	1	113.3420	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO)	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCH)(H){1|C<3>}	N[5](C[5]C[5]CH)(N[5]C[5])(CCO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	109.7010	0.000	1	109.7010	0.000	1	109.7010	0.000	1	109.3233	0.109	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H)	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]O)(H){1|C<3>}	N[5](C[5]C[5]CH)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	109.1740	0.000	1	109.1740	0.000	1	109.1740	0.000	1	109.3233	0.109	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(N[5]C[5])(CCO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CNO)(H){1|H<1>}	N[5](C[5]C[5]CH)(N[5]C[5])(CCO){3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	109.0950	0.000	1	109.0950	0.000	1	109.0950	0.000	1	109.3233	0.109	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|N<4>,3|H<1>}	C(C[5]C[5]N[5]H)(O)2	113.8570	0.000	1	114.1483	0.046	4	113.7836	0.699	5	113.7836	0.699	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(O)2	114.2453	0.111	3	114.1483	0.046	4	113.7836	0.699	5	113.7836	0.699	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]N)(H)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|N<3>}	N[5](C[5]C[5]CH)(C[5]S[5]N)(H){2|H<1>}	C(C[5]C[5]N[5]H)(O)2	112.3250	0.000	1	112.3250	0.000	1	113.7836	0.699	5	113.7836	0.699	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]C)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(H){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.6000	0.000	1	113.6000	0.000	1	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	111.7927	0.508	43	111.7927	0.258	43	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(OZn)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(OZn)(O)	114.2370	0.368	2	114.2370	0.135	2	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]H)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<2>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	112.3140	0.000	1	112.3735	0.007	2	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]H)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	N[5](C[5]C[5]CH)(C[5]C[5]H)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	112.4330	0.000	1	112.3735	0.007	2	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.3530	0.000	1	111.3530	0.000	1	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]S)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]H)(COO)(H){1|S<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]S)(H){1|C<3>,1|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	114.3920	0.000	1	114.3920	0.000	1	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]S)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|S<1>}	N[5](C[5]C[5]CH)(C[5]S[5]S)(H){2|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	110.1510	0.000	1	110.1510	0.000	1	111.9570	0.703	51	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:S-2:O-1:	C[5](C[5]O[5]CH)(N[5]C[5]H)(COS)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5]N[5]H)(SC[6a])(O)	C[5](C[5]O[5]CH)(N[5]C[5]H)(COS)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(SC[6a])(O)	110.3700	0.000	1	110.3700	0.000	1	110.3700	0.000	1	111.9264	0.738	52	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[5]-3:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CN[5]O)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5]S)(H)	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CN[5]O)(H){1|N<3>,1|O<1>,1|S<1>,2|C<2>,2|C<3>}	N[5](C[5]C[5,5]CH)(C[5]C[5]S)(H){2|C<2>,2|C<3>}	C(C[5]C[5,5]N[5]H)(N[5]C[5]2)(O)	110.7020	0.000	1	110.7020	0.000	1	110.7020	0.000	1	112.1986	4.193	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	114.5230	0.420	2	114.5230	0.176	2	112.7117	4.606	6	112.1986	4.193	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	111.2290	0.000	1	111.2290	0.000	1	112.7117	4.606	6	112.1986	4.193	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CNO)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	114.8780	0.000	1	114.8780	0.000	1	112.7117	4.606	6	112.1986	4.193	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){2|H<1>}	C(C[5]C[5]N[5]H)(NCN)(O)	110.5585	0.359	2	110.5585	0.129	2	112.7117	4.606	6	112.1986	4.193	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[6]-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	110.6170	0.000	1	110.6170	0.000	1	110.6170	0.000	1	112.1986	4.193	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:4:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCC)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5]N[5]H)(CCHH)(CHH)	C[5](C[5]O[5]CH)(N[5]C[5]H)(CCC)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(CHH)	112.9110	0.000	1	112.9110	0.000	1	112.9110	0.000	1	112.9110	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:2:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:N-2:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]N)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(NC)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]N)(COO)(H){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(NC){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[3,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H){1|O<1>,3|H<1>}	N[5](C[5]C[3,5]CH)(C[5]C[3,5]O)(CCO){1|C<4>,2|H<1>}	C(C[5]C[3,5]N[5]H)(OC)(O)	110.4490	0.000	1	110.4490	0.000	1	110.4490	0.000	1	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]N[5]C)(COO)(H){2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO){1|C<3>,1|H<1>,2|C<4>}	C(C[5]C[5,5]N[5]H)(OC)(O)	107.8890	0.000	1	107.8890	0.000	1	107.8890	0.000	1	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.8890	0.536	2	110.8890	0.287	2	111.3958	2.249	6	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|N<3>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(COO){1|N<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.3010	0.000	1	109.3010	0.000	1	111.3958	2.249	6	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]S)(CNS)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]C)(COO)(H){1|S<1>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]O[5]S)(CNS){1|C<3>,1|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2110	0.000	1	112.2110	0.000	1	111.3958	2.249	6	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CCO){3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.7180	0.000	1	113.7180	0.000	1	111.3958	2.249	6	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(COO){3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.3670	0.000	1	111.3670	0.000	1	111.3958	2.249	6	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H)	N[5](C[5]C[5]CH)(N[5]C[5]H)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(COO)(H){1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(N[5]C[5]H)(CCO){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.7280	0.000	1	110.7280	0.000	1	110.7280	0.000	1	110.8268	2.747	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:3:1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[6a]C[5])(CNO)(H)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(C[6a]C[6a]2)	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[6a]C[5])(CNO)(H){1|O<1>,2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(C[6a]C[6a]2){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	113.5185	0.831	2	113.5185	0.690	2	113.5185	0.690	2	111.4688	5.934	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:3:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CNO)(H)	N[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(C[5]C[5]O)	C(C[5]C[5,6]N[5]H)(NC[6]H)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(CNO)(H){1|H<1>,1|N<3>,2|O<1>,2|O<2>,4|C<3>}	N[5](C[5]C[5,6]CH)(C[6a]C[6a]2)(C[5]C[5]O){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C(C[5]C[5,6]N[5]H)(NC[6]H)(O)	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	111.4688	5.934	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(CNO)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CCO){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	109.8100	0.000	1	109.8100	0.000	1	109.8100	0.000	1	111.4688	5.934	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-3:C-3:	C[5]-4:C[6a]-3:C-3:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]C)(H)	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CC[6a]C)(H){3|C<3>}	N[5](C[5]C[5]CH)(N[5]C[5]C)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	113.8520	0.000	1	113.8520	0.000	1	113.8520	0.000	1	113.8520	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:F-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]3)	C(C[5]C[5]N[5]H)(F)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CFO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]3){4|H<1>}	C(C[5]C[5]N[5]H)(F)(O)	112.8725	0.343	2	112.8725	0.118	2	112.8725	0.118	2	112.8725	0.118	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]CC)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	N[5](C[5]C[5,6]CH)(C[5]C[5,6]O)(CC[6a]CC){2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]H)(OC)(O)	110.7690	0.000	1	110.7690	0.000	1	110.7690	0.000	1	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.8123	0.184	3	111.8123	0.034	3	112.6264	0.916	12	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.8775	1.066	4	112.8775	1.137	4	112.6264	0.916	12	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[4]HH)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[4]HH){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	113.3150	0.000	1	113.3150	0.000	1	112.6264	0.916	12	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]2H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]2H){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.2680	1.599	2	113.2680	2.558	2	112.6264	0.916	12	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|H<1>,1|O<1>,1|S<4>,2|C<3>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|S<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.7850	0.000	1	112.7850	0.000	1	112.6264	0.916	12	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]CH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.9340	0.000	1	111.9340	0.000	1	112.6264	0.916	12	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(COO)(H)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[6a]C[5])(COO)(H){1|C<4>,1|H<1>,5|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,3|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	111.7680	0.000	1	111.7680	0.000	1	111.7680	0.000	1	112.4324	1.057	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH)	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	111.0110	0.000	1	110.7885	0.099	2	112.7017	11.030	3	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH)	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|O<1>,3|C<4>,3|H<1>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[3x5,6]N[5]H)(NCC)(O)	110.5660	0.000	1	110.7885	0.099	2	112.7017	11.030	3	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[3x5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH)	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CNO)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[3x5,6]CH)(C[5]C[5,5,6]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[3x5,6]N[5]H)(NCH)(O)	116.5280	0.000	1	116.5280	0.000	1	112.7017	11.030	3	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCH)(H)	115.7630	0.000	1	115.7630	0.000	1	113.5665	0.849	11	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(CHH)(H)	113.1748	0.462	5	113.1748	0.214	5	113.5665	0.849	11	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCH)(H)	114.1960	0.000	1	114.1960	0.000	1	113.5665	0.849	11	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	113.1730	0.000	1	113.1730	0.000	1	113.5665	0.849	11	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]CH)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6]CH){2|H<1>}	C(C[5]C[5]N[5]H)(CHH)(H)	113.4087	0.843	3	113.4087	0.711	3	113.5665	0.849	11	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.0640	0.000	2	111.0640	0.000	2	110.7058	1.294	6	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	110.4280	1.727	3	110.4280	2.983	3	110.7058	1.294	6	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CNO)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(CH3){2|H<1>}	C(C[5]C[5]N[5]H)(NCN)(O)	110.8230	0.000	1	110.8230	0.000	1	110.7058	1.294	6	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:N[5]-3:O-1:	C[5](C[5]N[5]CH)(N[5]C[5]C)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CN[5]O)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	109.5400	0.000	1	109.5400	0.000	1	109.5400	0.000	1	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:O-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(O)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]O)(CHH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(O){1|O<1>,2|H<1>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]O)(CHH)(H)	111.6180	0.000	1	111.6180	0.000	1	111.6180	0.000	1	112.3968	3.727	22	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]H)(CCHH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCO)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]S[5]O)(CC[6a]HH){2|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(O)	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:4:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(CH3)(CHH)	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	112.7290	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	3:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	N[5]-3:C[5]-4:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[5]O)(H)	N[5](C[5]C[5]CH)2(H)	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[5]O)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)2(H){1|C<3>,3|H<1>}	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	110.2650	0.000	1	110.2650	0.000	1	110.2650	0.000	1	110.2650	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[3,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]CH)(H)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]H)(COO)(H){2|H<1>,3|C<3>}	N[5](C[5]C[3,5]C[6a]H)(C[5]C[3,5]CH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[3,5]N[5]H)(OC)(O)	116.6640	2.089	2	116.6640	4.363	2	116.6640	4.363	2	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<3>,1|O<2>,1|S<4>,4|H<1>}	N[5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]CH)(H){1|C<3>,1|C<4>,1|S<2>,1|S<4>,2|H<1>}	C(C[5]C[5,5]N[5]H)(OC)(O)	109.3450	0.000	1	109.3450	0.000	1	110.5340	2.827	2	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]H)(OC)(O)	111.7230	0.000	1	111.7230	0.000	1	110.5340	2.827	2	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H){1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5]H)(OC)(O)	111.5050	0.000	1	111.5050	0.000	1	111.0290	0.453	2	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]C[5a]H)(C[5]C[5,6]CH)(H){1|S<2>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]H)(OC)(O)	110.5530	0.000	1	110.5530	0.000	1	111.0290	0.453	2	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,5|C<3>}	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.1517	0.219	3	110.1517	0.048	3	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.9330	0.000	1	110.5820	1.150	3	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.9065	1.292	2	110.5820	1.150	3	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.1370	0.000	1	110.1370	0.000	1	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HP)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HP)(N[5]C[5]H)(COO)(H){1|C<3>,1|P<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>,2|P<4>}	C(C[5]C[5]N[5]H)(OC)(O)	111.9270	0.000	1	111.9270	0.000	1	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|Si<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.2720	0.000	1	109.2720	0.000	1	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]F)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]F)(N[5]C[5]H)(COO)(H){1|N<2>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|F<1>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	111.5490	0.000	1	111.5490	0.000	1	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<3>,1|H<1>,2|C<2>}	C(C[5]C[5]N[5]H)(OC)(O)	109.7175	0.071	2	109.7175	0.005	2	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,1|N<3>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.1405	0.218	2	111.8728	1.397	6	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	111.1830	0.000	1	111.8728	1.397	6	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	111.2577	1.028	3	111.8728	1.397	6	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.3160	0.000	1	110.3160	0.000	1	110.8460	1.380	19	111.3011	3.969	25	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:1:1:	C[3,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-1:O-1:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO)	C(C[5]C[3,5]N[5]H)(O)2	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]C)(COO)(H){5|H<1>}	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(COO){1|C<4>,2|H<1>}	C(C[5]C[3,5]N[5]H)(O)2	113.0110	0.000	1	113.0110	0.000	1	113.0110	0.000	1	113.2108	1.193	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(O)2	112.6090	1.792	2	112.6090	3.211	2	113.2508	1.479	5	113.2108	1.193	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNN)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNN){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(O)2	113.9030	0.000	1	113.9030	0.000	1	113.2508	1.479	5	113.2108	1.193	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(O)2	114.3590	0.000	1	114.3590	0.000	1	113.2508	1.479	5	113.2108	1.193	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CHO){2|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(O)2	112.7740	0.000	1	112.7740	0.000	1	113.2508	1.479	5	113.2108	1.193	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[3,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO)	C(C[5]C[3,5]N[5]H)(OC)(O)	C[5](C[3,5]C[3,5]O[3]H)(N[5]C[5]C)(COO)(H){3|H<1>}	N[5](C[5]C[3,5]CH)(C[5]C[3,5]HH)(CCO){1|O<2>,2|H<1>}	C(C[5]C[3,5]N[5]H)(OC)(O)	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:S[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]N[5,5]C[5]H)(N[5]S[5]C)(COO)(H){2|C<4>,2|H<1>,2|O<1>}	N[5](C[5]C[5,5]CH)(S[5]N[5,5]OO)(COO){1|H<1>,2|C<4>}	C(C[5]C[5,5]N[5]H)(OC)(O)	111.0825	3.538	2	111.0825	12.515	2	111.0825	12.515	2	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6]O[5,6]C[6a]O[6])(N[5]C[5,6]C[6a])(COO)(H)	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]O[5,6]C[6a]O[6])(N[5]C[5,6]C[6a])(COO)(H){1|H<1>,6|C<3>}	N[5](C[5,6]C[6,6a]O[5,6]H)(C[5]C[5,6]CH)(C[6a]C[6a]2){1|O<2>,2|H<1>,5|C<3>}	C(C[5]C[5,6]N[5]H)(OC)(O)	111.4900	0.000	1	111.4900	0.000	1	111.4900	0.000	1	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](CC[6a]N[5]H)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	N[5](CC[6a]N[5]H)(C[5]C[5]CH)(C[5]C[5]O){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	111.2860	0.324	2	111.2860	0.105	2	111.2860	0.105	2	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H)	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5,6]C)(COO)(H){1|C<3>,1|N<3>,2|C<4>}	N[5](C[5,5,6]C[5,5,6]C[6]N[5])(C[5]C[5]CH)(CCO){2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.3190	0.000	1	113.3190	0.000	1	113.3190	0.000	1	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5,5]C)(COO)(H){4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CH)(COO){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	111.8900	0.008	2	111.8900	0.000	2	111.5841	1.376	9	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(COO){1|C<2>,1|C<3>,1|O<2>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.9390	0.000	1	110.9390	0.000	1	111.5841	1.376	9	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.9310	0.000	1	111.3513	2.883	3	111.5841	1.376	9	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CCO){1|N<2>,1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.0615	1.655	2	111.3513	2.883	3	111.5841	1.376	9	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.5090	0.000	1	111.8280	2.149	3	111.5841	1.376	9	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){1|N<2>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.1600	0.000	1	111.8280	2.149	3	111.5841	1.376	9	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(COO){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.8150	0.000	1	111.8280	2.149	3	111.5841	1.376	9	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H)	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,3x6]HH)(N[5]C[5,6,6]C)(COO)(H){1|H<1>,1|N<2>,2|C<4>}	N[5](C[5,6,6]C[5,3x6]C[6,6]H)(C[5]C[5]CH)(COO){1|N<2>,1|O<2>,2|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.0770	0.000	1	111.0770	0.000	1	111.4393	0.214	3	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.2800	0.000	1	111.2800	0.000	1	111.4393	0.214	3	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H)	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6,6]C)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5,6,6]C[5,6,6]C[3x6]H)(C[5]C[5]CH)(COO){2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	111.9610	0.000	1	111.9610	0.000	1	111.4393	0.214	3	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.7440	1.809	3	112.7440	3.271	3	112.2667	2.204	11	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CCO){2|C<4>,5|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	112.5370	0.464	3	112.5370	0.215	3	112.2667	2.204	11	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]O){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.2400	0.134	2	110.2400	0.018	2	112.2667	2.204	11	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){1|O<2>,2|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.5790	0.000	1	112.0075	0.367	2	112.2667	2.204	11	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(COO){2|C<4>,5|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.4360	0.000	1	112.0075	0.367	2	112.2667	2.204	11	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|H<1>,2|O<2>}	N[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	114.5960	0.000	1	114.5960	0.000	1	112.2667	2.204	11	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[4])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[4])(O)	107.8650	0.000	1	107.8650	0.000	1	110.3753	9.490	3	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[5])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5])(O)	109.4480	0.000	1	109.4480	0.000	1	110.3753	9.490	3	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C(C[5]C[5]N[5]H)(NC)(O)	113.8130	0.000	1	113.8130	0.000	1	110.3753	9.490	3	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(COO)(H){1|H<1>,3|C<3>}	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.5360	0.000	1	112.5360	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.6670	0.000	1	109.6670	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC[6])(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]N[5]H)(OC[6])(O)	111.0050	0.000	1	111.0050	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|F<1>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|F<1>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.5270	0.000	1	110.5270	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|F<1>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|F<1>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2327	1.048	3	111.9032	0.603	6	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|F<1>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.5737	0.288	3	111.9032	0.603	6	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]CH)(COO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.7405	1.811	2	111.7405	3.279	2	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2785	2.208	2	112.2831	2.714	18	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|N<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|N<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4930	1.140	2	112.2831	2.714	18	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.9350	3.017	2	112.2831	2.714	18	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.4735	1.622	12	112.2831	2.714	18	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	114.3987	0.105	15	113.7508	2.536	22	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	112.3624	2.356	7	113.7508	2.536	22	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.6975	1.346	6	112.6975	1.812	6	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCS){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	112.6350	0.710	2	112.6350	0.504	2	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[4,6]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4460	0.519	2	111.4460	0.269	2	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.3253	2.398	4	111.3253	5.751	4	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	109.5540	0.000	1	109.5540	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.5130	0.000	1	110.5130	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.3880	0.000	1	112.3880	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.2823	1.236	7	111.2823	1.529	7	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC[6a])(O)	109.5980	0.000	1	109.5980	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	113.1810	0.000	1	113.1810	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.2540	1.359	4	113.2540	1.848	4	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	113.4845	1.312	4	113.4845	1.721	4	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CPdN)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CPdN){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.5227	1.306	3	110.5227	1.705	3	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeC)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CSeC){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.1975	0.286	2	110.1975	0.082	2	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|P<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	114.9910	0.000	1	114.9910	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.3880	0.796	4	111.6653	1.318	6	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2200	1.940	2	111.6653	1.318	6	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CCO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	116.3440	0.000	1	116.3440	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.0890	0.000	1	113.0890	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(COO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4120	0.000	1	111.4120	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2580	0.000	1	112.2580	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OH)(O)	114.0550	0.000	1	114.0550	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[5]O){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	114.3150	0.000	1	114.3150	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>,1|O<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.7880	1.013	2	112.1087	0.821	3	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	112.7500	0.000	1	112.1087	0.821	3	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.2970	0.000	1	111.2970	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){2|H<1>,2|O<2>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4850	0.000	1	111.4850	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CCO){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.6560	1.151	2	110.6560	1.325	2	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.4820	0.000	1	112.4740	2.032	2	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4660	0.000	1	112.4740	2.032	2	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CCO){2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.8600	0.000	1	113.8600	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CCO){2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.3705	1.236	6	110.3705	1.529	6	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]HH)(COO){1|O<1>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	112.0920	0.000	1	112.0920	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	N[5](C[5]C[6]S[5]H)(C[5]C[5]CH)(CC[6]O){1|C<4>,1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	115.0240	0.000	1	115.0240	0.000	1	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	113.9998	1.499	9	113.9998	2.248	9	112.4125	3.165	131	112.2703	3.085	164	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5,5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[5]C)(CNO)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(CC[6a]O){2|C<4>,2|H<1>}	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	108.7530	0.000	1	108.7530	0.000	1	108.7530	0.000	1	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5,5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5]-4:N-3:O-1:	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(CNO)(H)	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(C[6a]C[6a]2)	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	C[5](C[5,5,6]C[5,5,6]2H)(N[5]C[6a]C[5])(CNO)(H){2|C<4>,3|C<3>,4|H<1>}	N[5](C[5]C[5,5,6]CH)(C[5]C[5,5,6]HH)(C[6a]C[6a]2){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(C[5]C[5,5,6]N[5]H)(NCH)(O)	114.0110	0.000	1	114.0110	0.000	1	114.0110	0.000	1	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O)	C(C[5]C[5,5]N[5]H)(CCC)(H)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCH)(H){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CC[5]O){2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]H)(CCC)(H)	117.0740	0.000	1	117.0740	0.000	1	117.0740	0.000	1	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	112.4510	0.000	1	112.4510	0.000	1	112.4510	0.000	1	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(CCC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(CCC)(H)	112.0290	0.000	1	112.0290	0.000	1	111.0385	8.262	8	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH)	C(C[5]C[5]N[5]H)(CC[5]C)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCH){4|H<1>}	C(C[5]C[5]N[5]H)(CC[5]C)(H)	107.7787	0.386	3	107.7787	0.149	3	111.0385	8.262	8	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(CCN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCH)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(CCN)(H)	112.3810	0.000	1	112.3810	0.000	1	111.0385	8.262	8	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)2(COO)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCH)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(COO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(CCH)(H)	114.4140	0.000	1	114.4140	0.000	1	111.0385	8.262	8	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C(C[5]C[5]N[5]H)(CCC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C(C[5]C[5]N[5]H)(CCC)(H)	111.8110	0.000	1	111.8110	0.000	1	111.0385	8.262	8	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C(C[5]C[5]N[5]H)(CC[6]C)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCH)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C(C[5]C[5]N[5]H)(CC[6]C)(H)	114.3370	0.000	1	114.3370	0.000	1	111.0385	8.262	8	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHN)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHN)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	113.4180	0.000	1	113.4180	0.000	1	113.4180	0.000	1	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,1|N<3>,2|H<1>}	N[5](C[5]C[5,6]HH)(C[5]C[5]CH)(CC[6a]O){1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	112.0840	0.000	1	112.0840	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NCC)(O)	110.1855	0.139	2	110.1855	0.019	2	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	113.2335	0.583	2	112.7278	4.524	49	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	112.7063	2.168	47	112.7278	4.524	49	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[3]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[3]H)(O)	111.7624	2.313	16	111.7624	5.349	16	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[4]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[4]H)(O)	112.6400	3.847	2	112.6400	14.797	2	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5]H)(O)	112.9177	2.825	3	112.9177	7.980	3	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6]H)(O)	109.8385	0.339	2	115.1033	7.642	13	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6]H)(O)	116.0605	1.615	11	115.1033	7.642	13	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	112.9254	2.175	17	112.9254	4.732	17	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.1707	0.870	4	113.4102	3.836	13	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	114.4054	1.360	9	113.4102	3.836	13	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	115.0230	0.000	1	115.0230	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5]O){4|H<1>}	C(C[5]C[5]N[5]H)(NHH)(O)	110.2380	0.000	1	110.2380	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	113.0250	0.000	1	113.0250	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5a]O){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	110.3910	0.000	1	110.3910	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.6960	0.000	1	110.6895	5.012	21	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	110.6392	2.285	20	110.6895	5.012	21	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	108.0757	0.735	3	108.0595	0.361	4	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]C)(O)	108.0110	0.000	1	108.0595	0.361	4	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	108.1030	0.000	1	109.5819	3.948	18	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	110.3040	1.708	2	109.5819	3.948	18	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	109.5843	2.087	15	109.5819	3.948	18	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CNO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6]H)(O)	111.2240	0.000	1	111.2240	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.2120	0.664	6	111.2120	0.440	6	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NCN)(O)	110.1060	0.000	1	110.1060	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NC[3]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[3]H)(O)	110.7610	0.000	1	110.7610	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NC[4]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[4]H)(O)	110.4150	0.000	1	110.4150	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	114.1230	0.000	1	114.1230	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	112.2463	1.620	10	112.2463	2.625	10	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NHN)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NHN)(O)	112.5560	0.000	1	112.5560	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[6]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|H<1>,2|O<2>}	C(C[5]C[5]N[5]H)(NC[6]H)(O)	110.0330	0.000	1	110.0330	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){2|H<1>,2|O<2>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	111.1420	0.000	1	111.1420	0.000	1	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){2|C<3>,4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	110.5173	1.290	6	110.5173	1.663	6	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){2|C<3>,4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.1705	0.964	2	111.1705	0.929	2	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CNO)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]HH)(CCO){2|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	108.2680	1.092	2	108.2680	1.192	2	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]Si[5]HH)(N[5]C[5]C)(CNO)(H){2|C<4>,2|H<1>}	N[5](C[5]Si[5]HH)(C[5]C[5]CH)(CCO){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.6435	0.397	2	111.6435	0.157	2	111.9698	6.226	199	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:S-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S)	C(C[5]C[5]N[5]H)(NC[6a]H)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]S){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(S)	107.6710	0.000	1	107.6710	0.000	1	111.5525	10.707	4	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:S-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NCH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(S)	111.4305	0.080	2	111.4305	0.006	2	111.5525	10.707	4	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:S-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NHH)(S)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNS)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NHH)(S)	115.6780	0.000	1	115.6780	0.000	1	111.5525	10.707	4	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	110.1807	1.238	12	110.1807	1.532	12	110.4993	1.428	17	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N[5]-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CN[5]O)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(N[5]C[5]2)(O)	111.2640	0.682	5	111.2640	0.465	5	110.4993	1.428	17	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:N-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]N)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(NOO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(NOO){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	111.3520	0.000	1	111.3520	0.000	1	111.3520	0.000	1	111.8464	6.136	234	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(CHHS)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(CHHS)(O)	112.4420	0.000	1	112.4420	0.000	1	112.6300	0.071	2	112.6300	0.071	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-4:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCO)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(COO){2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(O)	112.8180	0.000	1	112.8180	0.000	1	112.6300	0.071	2	112.6300	0.071	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.9370	0.000	1	111.9370	0.000	1	111.9370	0.000	1	111.9817	0.251	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.5040	0.000	1	112.5040	0.000	1	112.5040	0.000	1	111.9817	0.251	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]HH)(N[5]S[5]C)(COO)(H)	N[5](C[5]C[5]CH)(S[5]O[5]OO)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]C)(COO)(H){2|O<1>}	N[5](C[5]C[5]CH)(S[5]O[5]OO)(CC[6a]HH){2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.5040	0.000	1	111.5040	0.000	1	111.5040	0.000	1	111.9817	0.251	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H){1|C<3>,1|H<1>,2|C<2>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CHH)(H)	112.7310	0.000	1	112.7310	0.000	1	112.7310	0.000	1	112.2807	0.433	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C(C[5]C[5]N[5]H)(NCC)(O)	112.2430	0.000	1	112.2430	0.000	1	112.7273	0.193	3	112.2807	0.433	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(NCC)(O)	112.9695	0.187	2	112.9695	0.035	2	112.7273	0.193	3	112.2807	0.433	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N[6]-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	111.5480	0.185	3	111.5480	0.034	3	111.5480	0.034	3	112.2807	0.433	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:S[5]-4:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]N[5]CH)(N[5]S[5]C)(CCH)(H){1|C<4>,2|O<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(CC3){1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(CHH)(H)	112.6890	0.000	1	112.6890	0.000	1	112.6890	0.000	1	112.2807	0.433	8	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	3:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-2:	C[5,6]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN)	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)(CN){1|C<4>,3|C<3>}	N[5](C[5,6]C[5,6]C[6])(C[5]C[5]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	113.9415	1.986	2	113.9415	3.945	2	113.9415	3.945	2	113.9415	3.945	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	3:4:1:	4:3:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-3:C[5]-4:O-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH)	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]O)(OH){1|C<3>,2|C<4>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CO)(O){2|C<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	106.9870	0.000	1	106.9870	0.000	1	106.9870	0.000	1	106.9870	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:H-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC)	N[5](C[5]C[5]CO)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]O)(OC){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(H){1|C<4>,1|H<1>,2|O<2>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	109.9640	0.000	1	109.9640	0.000	1	109.9640	0.000	1	109.9640	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:C-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(CN){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	114.3690	0.000	1	114.3690	0.000	1	114.3690	0.000	1	114.3690	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	4:3:4:	4:3:1:	C[5,6]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[5a]-3:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH)	N[5](C[5]C[5,6]CO)(C[5]C[5,6]O)(CCHH)	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[5a]O)(OH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]CO)(C[5]C[5,6]O)(CCHH){2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]O)(C[5a]C[5a]N[5a])(O)	114.8890	0.812	2	114.8890	0.659	2	114.8890	0.659	2	113.1890	5.347	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH)	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]O)(OH){1|C<4>,1|O<1>,1|O<2>}	N[5](C[5]C[5]CO)(C[5]C[5]O)(CC[6a]HH){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(O)	111.1800	2.548	2	111.1800	6.494	2	111.1800	6.494	2	113.1890	5.347	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(OC)	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO)	C(C[5]C[5]N[5]O)(CHH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(OC){1|O<1>}	N[5](C[5]C[5]CO)(C[5]O[5]O)(SC[6a]OO){2|H<1>}	C(C[5]C[5]N[5]O)(CHH)(H)	113.8070	0.000	1	113.8070	0.000	1	113.8070	0.000	1	113.1890	5.347	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:2:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:O-2:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH)	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(OH){4|C<3>}	N[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5]C[5]CO)(CHO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]O)(OC)(O)	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	111.7410	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:3:4:	4:2:1:	C[5]-4:C[5]-3:N[5]-3:C-3:	C[5]-3:C[5]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO)	N[5](C[5]C[5,6a]O)2(C[5]C[5]2C)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]HH)(C[5]N[5]H)(N[5]C[5]2)(COO){1|H<1>,2|O<1>,3|C<3>}	N[5](C[5]C[5,6a]O)2(C[5]C[5]2C){1|C<4>,1|N<2>,2|C<3>,3|H<1>}	C(C[5]C[5]2N[5])(OC)(O)	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	108.1670	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:4:1:	4:2:1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	107.4580	0.000	1	107.4580	0.000	1	108.5365	2.326	2	108.5365	2.326	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:4:1:	4:2:1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]H)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(H){1|H<1>,1|O<2>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	109.6150	0.000	1	109.6150	0.000	1	108.5365	2.326	2	108.5365	2.326	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CNN)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CNN){1|Pd<4>,1|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	109.4310	0.000	1	109.4310	0.000	1	109.4310	0.000	1	110.2800	1.778	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.2900	1.206	4	110.5008	1.213	6	110.3861	1.916	8	110.2800	1.778	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,1|S<2>,2|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.9225	1.080	2	110.5008	1.213	6	110.3861	1.916	8	110.2800	1.778	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(COO)2	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(COO)2{1|O<1>,2|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.0420	2.652	2	110.0420	7.031	2	110.3861	1.916	8	110.2800	1.778	9	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	3:4:3:	4:3:3:	C[5]-4:N[5]-3:C-3:C-3:	C[5,6a]-3:C[5]-4:C-3:	C[5]-4:C-3:C-3:	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CNN)	C(C[5]C[5]N[5]C)(CPdC)(COO)	C[5](C[5]C[5,6a]PdC)(N[5]C[5,6a]C)(CCC)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CNN){1|Pd<4>,1|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(CPdC)(COO)	112.6340	0.000	1	112.6340	0.000	1	112.6340	0.000	1	112.6340	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:1:	4:2:1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){3|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5]H)(H){1|H<1>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	108.6090	0.000	1	108.6090	0.000	1	108.0413	0.408	3	109.2996	5.903	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:1:	4:2:1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5])(H)	C(C[5]C[6a]C[5]N[5])(OH)(O)	C[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(N[5]C[5]H)(COO){1|C<4>,2|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5])(H){1|C<4>,1|H<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(OH)(O)	107.7575	0.576	2	107.7575	0.332	2	108.0413	0.408	3	109.2996	5.903	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(COO)2{1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]N[5]C)(OC)(O)	111.1870	3.305	2	111.1870	10.923	2	111.1870	10.923	2	109.2996	5.903	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)2{1|C<3>,1|C<4>,1|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	112.4090	1.013	2	112.4090	1.025	2	113.0832	1.205	4	113.1434	0.922	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)2{1|C<4>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]C)(CCO){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	113.7575	0.878	2	113.7575	0.770	2	113.0832	1.205	4	113.1434	0.922	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO)	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO){1|H<1>,2|C<3>}	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	113.3840	0.000	1	113.3840	0.000	1	113.3840	0.000	1	113.1434	0.922	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:3:	4:3:1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O)	C(C[5]C[6a]C[5]N[5])(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(CNO){1|O<1>,3|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]O){4|H<1>,6|C<3>}	C(C[5]C[6a]C[5]N[5])(NCH)(O)	108.6030	0.000	1	108.6030	0.000	1	108.6030	0.000	1	108.6030	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:3:	4:4:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:N[5]-3:C-3:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO)	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO)	C(C[5]C[5]N[5]C)(CH3)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCO)(COO){1|H<1>,2|C<3>}	N[5](C[5]C[5]CC)(N[5]C[5]C)(COO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(CH3)(O)	111.7670	0.000	1	111.7670	0.000	1	111.7670	0.000	1	111.7670	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,6]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)2	N[5](C[5]C[5,6]CC)(C[5]C[5,6]O)(CC[6a]HH)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(COO)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	N[5](C[5]C[5,6]CC)(C[5]C[5,6]O)(CC[6a]HH){2|C<4>,2|H<1>}	C(C[5]C[5,6]N[5]C)(OC)(O)	110.5370	0.211	2	110.5370	0.044	2	110.5370	0.044	2	110.1262	2.372	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(COO)2{1|F<1>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]F)(SC[6a]OO){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.8385	2.173	2	110.8385	4.722	2	110.8385	4.722	2	110.1262	2.372	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO)	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(C[6a]C[6a]2)(COO){1|O<2>,4|H<1>,7|C<3>}	N[5](C[5]C[6a]C[5]C)(C[6a]C[6a]2)(C[5]C[5]CO){5|C<3>,5|H<1>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	109.0030	1.795	2	109.0030	3.221	2	109.0030	3.221	2	110.1262	2.372	6	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]C)(NCH)(O)	116.6770	0.023	2	116.6770	0.001	2	116.6770	0.001	2	116.6770	0.001	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:3:4:	4:3:2:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C[6a]-3:N-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	108.8200	0.040	2	108.8200	0.002	2	108.8200	0.002	2	108.8200	0.002	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2{2|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6]N[5]C)(OC)(O)	109.8545	2.992	2	109.8545	8.951	2	109.8545	8.951	2	109.5613	4.733	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]C[5,5]HH)(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(N[5]C[5]H)(COO){4|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]C[5,5]HH)(H){1|H<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	108.9750	0.000	1	108.9750	0.000	1	108.9750	0.000	1	109.5613	4.733	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:3:	4:2:1:	C[5,6]-4:N[5]-3:C[6a]-3:C-3:	C[5,6]-4:C[5]-4:C[6a]-3:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO)	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6]C[6a]C)(C[6a]C[6a]2)	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5,6]C[6a])(C[6a]C[6a]2)(COO){1|N<3>,5|H<1>,6|C<3>}	N[5](C[5,6]C[5,6]N[6]H)(C[5]C[5,6]C[6a]C)(C[6a]C[6a]2){1|C<4>,5|H<1>,6|C<3>}	C(C[5]C[5,6]C[6a]N[5])(OC)(O)	109.3290	0.000	1	109.3290	0.000	1	109.3290	0.000	1	109.0363	1.119	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(COO)2{1|C<4>,3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CHO){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]N[5]C)(OC)(O)	108.8900	1.452	2	108.8900	2.109	2	108.8900	2.109	2	109.0363	1.119	3	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]C)(NC[6]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]C)(NC[6]H)(O)	115.1610	0.000	1	115.1610	0.000	1	112.7020	12.093	2	112.7020	12.093	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO){2|C<3>,4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(NCH)(O)	110.2430	0.000	1	110.2430	0.000	1	112.7020	12.093	2	112.7020	12.093	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:3:	4:3:2:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C-3:N-2:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]C)(COO)(NN)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CCN)(CNO){2|C<3>,4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(COO)(NN)	111.1930	0.000	1	111.1930	0.000	1	111.1930	0.000	1	110.0830	2.464	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:3:	4:4:3:	4:3:2:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:C[6a]-3:N-2:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]N)(CNO){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a])	108.9730	0.000	1	108.9730	0.000	1	108.9730	0.000	1	110.0830	2.464	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:3:4:	3:4:2:	4:3:1:	C[5]-4:N[5]-3:C-3:C-4:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5])	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	106.8644	1.722	5	106.8644	2.966	5	106.8644	2.966	5	106.8644	2.966	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	3:3:4:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]C[5])(CH3)(CNO){6|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]C[5]CC){3|H<1>,6|C<3>}	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	107.2980	0.000	1	107.2980	0.000	1	107.2980	0.000	1	107.2980	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	3:4:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[5]-4:O-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<1>}	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|C<3>,1|N<3>,1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)2	105.8610	0.000	1	105.6320	0.105	2	106.7608	6.340	4	106.7608	6.340	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	3:4:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[5]-4:O-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O)	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<2>}	N[5](C[5]C[6]N[5])(C[5]C[5]CC)(O){1|O<2>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)(H)2	105.4030	0.000	1	105.6320	0.105	2	106.7608	6.340	4	106.7608	6.340	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	3:4:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[5]-4:O-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>,1|O<1>}	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){1|O<1>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)(H)2	110.5180	0.000	1	107.8895	13.818	2	106.7608	6.340	4	106.7608	6.340	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	3:4:1:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[5]-4:O-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O)	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<3>}	N[5](C[5]C[6a]N[5])(C[5]C[5]CC)(O){2|C<3>,2|C<4>}	C(C[5]C[5]N[5]C)(H)2	105.2610	0.000	1	107.8895	13.818	2	106.7608	6.340	4	106.7608	6.340	4	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-3:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO)	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CC[6a]HH)	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CH3)(CNO){4|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CC)(CC[6a]HH){1|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(NC[6a]H)(O)	109.6710	0.000	1	109.6710	0.000	1	109.6710	0.000	1	109.6710	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:2:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N[5]-2:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO)	N[5](C[5]C[5]CC)(N[5]C[5])(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]H)(CHHN)(COO){1|C<3>}	N[5](C[5]C[5]CC)(N[5]C[5])(H){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	108.6310	0.000	1	108.6310	0.000	1	108.6310	0.000	1	108.6310	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:2:3:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:N[5]-2:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO)	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(COO){1|C<3>}	N[5](C[5]C[5]CC)(N[5]C[5])(CC[6a]O){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.1910	0.000	1	109.1910	0.000	1	109.1910	0.000	1	109.1910	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5,5]CC)(C[5]O[5]S)(H)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,1|S<1>,2|C<3>}	N[5](C[5]C[5,5]CC)(C[5]O[5]S)(H){2|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	111.5890	0.000	1	111.5890	0.000	1	111.5890	0.000	1	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CCCH)(COO){1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	108.9350	0.000	1	108.9350	0.000	1	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]N[5]C)(OC)(O)	110.5670	1.704	2	110.5670	2.904	2	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CHHO)(COO){1|C<4>,1|H<1>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|H<1>,1|O<2>,2|C<4>}	C(C[5]C[5]N[5]C)(OH)(O)	107.8560	0.000	1	107.8560	0.000	1	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]C)(OH)(O)	109.3760	0.000	1	109.3760	0.000	1	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]C)(OH)(O)	111.6590	0.000	1	111.6590	0.000	1	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	112.5610	0.000	1	112.5610	0.000	1	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|O<1>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.0850	0.000	1	110.0850	0.000	1	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]O[5]S)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]C)(N[5]C[5]H)(CH3)(COO){1|S<1>,2|C<3>}	N[5](C[5]C[5]CC)(C[5]O[5]S)(H){1|C<3>,1|C<4>}	C(C[5]C[5]N[5]C)(OC)(O)	108.2070	0.000	1	108.2070	0.000	1	109.9792	2.775	9	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:O-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]H)(O)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CH3)(COO){3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]H)(O){4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	107.1020	0.000	1	107.1020	0.000	1	107.1020	0.000	1	109.8640	3.292	11	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]C)(NHH)(O)	C[5](C[5]C[5]CO)(N[5]C[5]H)(CCHH)(CNO){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(H){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]C)(NHH)(O)	112.1370	0.000	1	112.1370	0.000	1	112.1370	0.000	1	112.1370	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:2:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:O-2:	C[5]-4:H-1:H-1:	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH)	N[5](C[5]C[5]CC)(C[5]N[5]C)(OLi)	C(C[5]C[5]N[5]C)(H)2	C[5](C[5]N[5]CC)(N[5]C[5]O)(CH3)(CHH){1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]C)(OLi){1|O<1>,2|C<4>}	C(C[5]C[5]N[5]C)(H)2	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	109.1660	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:2:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[6a]-3:N[5]-2:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO)	N[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]C[5])	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO){1|N<2>,2|H<1>,5|C<3>}	N[5](C[5]C[5,5]CC)(C[6a]C[6a]2)(N[5]C[5]){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	114.1620	0.000	1	114.1620	0.000	1	114.1620	0.000	1	114.1620	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO){1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(COO){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	105.4420	0.000	1	105.4420	0.000	1	105.4420	0.000	1	105.4420	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]C)(CHHO)(COO){1|C<3>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]N[5]C)(OC)(O)	112.3530	0.000	1	112.3530	0.000	1	110.9380	4.431	4	110.9880	3.336	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]N[5]C)(OC)(O)	107.8050	0.000	1	107.8050	0.000	1	110.9380	4.431	4	110.9880	3.336	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHO)(COO){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CC[6a]HH){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	111.7970	0.000	2	111.7970	0.000	2	110.9380	4.431	4	110.9880	3.336	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CH3)(COO){1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6a]OO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	111.1880	0.000	1	111.1880	0.000	1	111.1880	0.000	1	110.9880	3.336	5	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH)	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCHH)	C(C[5]C[5]N[5]C)(CC[5a]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(CCHH){4|H<1>}	C(C[5]C[5]N[5]C)(CC[5a]H)(H)	114.7360	0.000	1	114.7360	0.000	1	114.7360	0.000	1	113.2460	4.440	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH)	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)	C(C[5]C[5]N[5]C)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(CCH){1|O<1>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO){4|H<1>}	C(C[5]C[5]N[5]C)(CHH)(H)	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	113.2460	4.440	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO){2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H){1|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	109.7293	0.053	3	109.7293	0.003	3	109.7293	0.003	3	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.7230	0.000	1	109.7230	0.000	1	109.7230	0.000	1	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<3>,1|H<1>,2|C<2>}	C(C[5]C[5]N[5]C)(OC)(O)	109.8380	0.229	2	109.8380	0.052	2	109.7592	2.497	10	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CH3)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	106.9890	0.000	1	106.9890	0.000	1	109.7592	2.497	10	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	111.2080	0.000	2	111.2080	0.000	2	109.7592	2.497	10	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.6390	0.075	2	110.6390	0.006	2	109.7592	2.497	10	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	N[5](C[5]C[4]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[4]C[5]H)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	108.0150	0.901	2	108.0150	0.812	2	109.7592	2.497	10	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CH3)(COO){1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	111.2030	0.000	1	111.2030	0.000	1	109.7592	2.497	10	109.7502	1.729	14	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]CC)(C[5]C[5,5]CH)(CCC){2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]C)(OC)(O)	112.3220	0.573	4	112.3220	0.329	4	111.1706	1.826	8	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCC)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CCC){2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]C)(OC)(O)	109.7740	0.000	1	109.7740	0.000	1	111.1706	1.826	8	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO){2|H<1>,3|C<3>}	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CC[6a]O){1|H<1>,2|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	110.0390	0.000	1	110.0390	0.000	1	111.1706	1.826	8	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CCO){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	110.8750	0.000	1	110.8750	0.000	1	111.1706	1.826	8	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CCC)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CCC){1|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	109.3890	0.000	1	109.3890	0.000	1	111.1706	1.826	8	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5]HO)(COO){1|C<3>,3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(COO){4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.6200	0.000	1	109.6200	0.000	1	110.8710	0.721	4	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(COO){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCO){4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	111.3910	0.000	1	111.3910	0.000	1	110.8710	0.721	4	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(COO){1|C<4>,1|O<2>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	111.2365	0.244	2	111.2365	0.060	2	110.8710	0.721	4	111.0707	1.380	12	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CH3)(COO){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	107.6100	0.000	1	107.6100	0.000	1	108.9625	3.659	2	108.9625	3.659	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CH3)(COO){1|C<2>,1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<2>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.3150	0.000	1	110.3150	0.000	1	108.9625	3.659	2	108.9625	3.659	2	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]C)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]C)(CHH)(H)	111.0650	0.000	1	111.0650	0.000	1	111.0650	0.000	1	111.0650	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP2	C[5]	N[5]	C	4:4:3:3:	4:3:1:	4:2:1:	C[5]-4:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]H)(COO)	N[5](C[5]C[5]2C)(C[5]C[5]O)(H)	C(C[5]C[5]2N[5])(OC)(O)	C[5](C[5]C[5]O[5]H)(C[5]C[5]HH)(N[5]C[5]H)(COO){1|O<1>,1|O<2>,2|C<4>,3|H<1>}	N[5](C[5]C[5]2C)(C[5]C[5]O)(H){1|C<4>,1|O<2>,5|H<1>}	C(C[5]C[5]2N[5])(OC)(O)	112.0880	0.000	1	112.0880	0.000	1	112.0880	0.000	1	112.0880	0.000	1	111.6096	4.823	869	111.5076	4.724	1056
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C	3:4:3:3:	4:4:3:	4:3:1:	N[5,5]-3:C[5,6]-4:C[5,6]-3:C-3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:N-3:O-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(CNO){4|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){6|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	116.2310	0.000	1	116.2310	0.000	1	116.2310	0.000	1	116.2310	0.000	1	112.4847	5.063	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5,6]-4:C[5,6]-4:C-3:	C[5,5,6]-4:C[5,5,6]-4:C-3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO)	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO)	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	C[5,5,6](N[5,5]C[5,5,6]C)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(COO){5|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(COO){1|O<2>,7|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(OC)(O)	115.4160	0.000	1	115.4160	0.000	1	115.4160	0.000	1	115.4160	0.000	1	112.4847	5.063	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C	4:4:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6]-4:N[5,5]-3:C-3:	C[5,5,6]-4:C[5]-4:C[5]-4:	C[5,5,6]-4:N-3:O-1:	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]H)(N[5,5]C[5]2)(CNO)	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]N[5]H)(C[5]C[5]HH)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5]H)(N[5,5]C[5]2)(CNO){1|S<4>,2|C<3>,8|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]N[5]H)(C[5]C[5]HH){1|C<4>,1|S<4>,3|C<3>,4|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	111.4338	1.148	5	111.4338	1.317	5	111.3718	1.077	6	111.3718	1.077	6	112.4847	5.063	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,5]	C	4:4:3:3:	4:4:4:	4:3:1:	C[5,6]-4:C[5,6]-4:N[5,5]-3:C-3:	C[5,5,6]-4:C[5]-4:C[5]-4:	C[5,5,6]-4:N-3:O-1:	C[5,5,6](C[5,6]C[5]C[6]H)2(N[5,5]C[5]2)(CNO)	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]C[5]H)(C[5]C[5]HH)	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	C[5,5,6](C[5,6]C[5]C[6]H)2(N[5,5]C[5]2)(CNO){2|C<2>,2|C<3>,8|H<1>}	N[5,5](C[5,5,6]C[5,6]2C)(C[5]C[6a]C[5]H)(C[5]C[5]HH){1|C<4>,2|C<2>,3|C<3>,4|H<1>}	C(C[5,5,6]C[5,6]2N[5,5])(NCH)(O)	111.0620	0.000	1	111.0620	0.000	1	111.3718	1.077	6	111.3718	1.077	6	112.4847	5.063	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C	3:3:4:3:	4:4:3:	4:2:1:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O)	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|N<3>,2|O<1>,6|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]N[6]HH)(C[5]N[5]O){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	111.5680	5.494	2	111.5680	30.186	2	111.0076	8.188	5	111.0076	8.188	5	111.4936	5.893	18	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C	3:3:4:3:	4:4:3:	4:2:1:	N[5,6]-3:N[5,6]-3:C[5,5]-4:C-3:	C[5,5,6]-4:C[6]-4:C[5]-3:	C[5,5,6]-4:O-2:O-1:	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO)	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O)	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	C[5,5,6](N[5,6]C[5]C[6])2(C[5,5]N[5]2C)(COO){1|O<2>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]N[5,6]C)(C[6]O[6]HH)(C[5]N[5]O){1|N<3>,2|C<3>,2|C<4>}	C(C[5,5,6]C[5,5]N[5,6]2)(OC)(O)	110.6340	0.871	3	110.6340	0.759	3	111.0076	8.188	5	111.0076	8.188	5	111.4936	5.893	18	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<3>,3|C<4>}	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	111.7217	2.323	9	111.6805	5.483	13	111.6805	5.483	13	111.6805	5.483	13	111.4936	5.893	18	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5,6]	N[5,6]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5,6]-4:N[5,6]-3:N[5,6]-3:C-3:	C[5,5,6]-4:C[5]-3:C[6]-4:	C[5,5,6]-4:O-2:O-1:	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO)	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH)	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	C[5,5,6](C[5,5,6]N[5,6]2C)(N[5,6]C[5]C[6])2(COO){1|N<3>,2|C<4>,2|O<1>,4|H<1>}	N[5,6](C[5,5,6]C[5,5,6]N[5,6]C)(C[5]N[5,6]O)(C[6]N[6]HH){1|N<3>,2|C<4>,3|C<3>}	C(C[5,5,6]C[5,5,6]N[5,6]2)(OC)(O)	111.5880	2.744	4	111.6805	5.483	13	111.6805	5.483	13	111.6805	5.483	13	111.4936	5.893	18	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5,6]	C	4:4:3:3:	4:4:4:	4:2:1:	C[5,5]-4:C[5,5]-4:N[5,5,6]-3:C-3:	C[5,6]-4:C[5,6]-4:C[5,5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5,6]C[5,6]2)(COO)	N[5,5,6](C[5,6]C[5,5]C[6]H)2(C[5,5]C[5,5]2C)	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5,6]C[5,6]2)(COO){2|C<3>,2|C<4>,2|N<3>,2|O<1>,4|H<1>}	N[5,5,6](C[5,6]C[5,5]C[6]H)2(C[5,5]C[5,5]2C){1|I<1>,2|C<4>,4|C<3>,6|H<1>}	C(C[5,5]N[5,5,6]C[5,5]2)(OC)(O)	111.6150	0.000	1	111.6150	0.000	1	111.6150	0.000	1	111.6150	0.000	1	111.6150	0.000	1	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:3:4:3:	3:4:4:	4:2:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C[5,6a]-3:C[5,5]-4:S[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,6a]S[5])(C[5]C[5,6a]HH)(COO){1|H<1>,2|O<1>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO){3|H<1>,4|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	111.7200	0.000	1	111.7200	0.000	1	111.7200	0.000	1	111.7200	0.000	1	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:3:4:3:	4:3:4:	4:2:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[5,6]O)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|H<1>,1|O<1>,3|C<4>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5,6]O)(C[5]O[5]CH){1|O<1>,2|C<4>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	113.9240	0.426	3	113.9240	0.181	3	113.9240	0.181	3	113.9240	0.181	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:3:4:3:	4:4:3:	4:2:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:S[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO)	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C)	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]S[5])(C[5]C[5]CH)(COO){1|H<1>,3|C<3>,3|O<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(S[5]C[5,6a]OO)(C[5]C[5]C){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(OC)(O)	105.1360	0.000	1	105.1360	0.000	1	105.1360	0.000	1	108.3810	7.898	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:3:4:3:	4:4:3:	4:2:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,2|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	110.0240	0.000	1	110.0240	0.000	1	110.0035	0.001	2	108.3810	7.898	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:3:4:3:	4:4:3:	4:2:1:	C[5]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5])(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|C<3>,1|O<1>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	109.9830	0.000	1	109.9830	0.000	1	110.0035	0.001	2	108.3810	7.898	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:3:4:3:	4:4:3:	4:3:1:	C[5,6a]-3:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:N-3:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO)	N[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]HH)(C[5]C[5]O)	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]HH)(CNO){1|O<1>,3|C<3>,3|H<1>}	N[5,5](C[5,5]C[5,6a]C[5]C)(C[5]C[5,6a]HH)(C[5]C[5]O){2|H<1>,3|C<3>}	C(C[5,5]C[5,6a]N[5,5]C[5])(NCH)(O)	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	115.4290	0.000	1	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:4:2:3:	3:4:4:	4:3:1:	N[5,5]-3:C[5]-4:O[5]-2:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5,5]-4:C-3:H-1:	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(O[5]C[5])(CCH)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[5]C[5]HH)	C(C[5,5]N[5,5]C[5]O[5])(CC[6a]H)(H)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]CC)(O[5]C[5])(CCH){2|C<3>,4|H<1>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]C)(C[5]C[5]HH){2|C<3>,2|C<4>,3|H<1>}	C(C[5,5]N[5,5]C[5]O[5])(CC[6a]H)(H)	112.7493	0.800	3	112.7493	0.640	3	112.7493	0.640	3	112.7493	0.640	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:4:3:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-3:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]S[5]HH)(C[5]C[5]O)(COO){1|C<4>,2|H<1>,2|O<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<1>,1|O<2>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	114.5950	0.000	1	114.5950	0.000	1	114.5950	0.000	1	114.5950	0.000	1	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,3|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|C<4>,3|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	111.2685	1.586	2	110.8892	2.324	6	111.5452	2.635	9	111.5452	2.635	9	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]CO)(C[5]O[5]CH)(COO){1|O<1>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<4>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	110.6995	1.700	4	110.8892	2.324	6	111.5452	2.635	9	111.5452	2.635	9	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]S[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HO)(C[5]S[5]HH)(COO){1|C<4>,1|O<1>,3|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|O<2>,5|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	112.8573	0.927	3	112.8573	0.859	3	111.5452	2.635	9	111.5452	2.635	9	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	3:4:4:3:	4:4:4:	4:2:1:	N[5,5]-3:C[5]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(COO)	N[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)2(COO){1|O<2>,2|C<3>,5|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH){1|C<3>,1|O<2>,6|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	112.5550	0.000	1	112.5550	0.000	1	112.5550	0.000	1	112.5550	0.000	1	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5,5]-3:C[5]-3:C-3:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]H)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,3|H<1>,6|C<3>}	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	111.0270	0.000	1	111.0270	0.000	1	111.0270	0.000	1	111.0270	0.000	1	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]CH)(COO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,1|C<4>,4|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	111.3130	0.000	1	111.3130	0.000	1	111.1170	3.039	3	111.1170	3.039	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]O[5]HH)(COO){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]O[5]CH)(C[5]C[5]O){1|C<3>,5|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	112.7540	0.000	1	112.7540	0.000	1	111.1170	3.039	3	111.1170	3.039	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:3:4:3:	4:4:3:	4:2:1:	C[5]-4:N[5,5]-3:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5,5]-4:O-2:O-1:	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]S[5]HH)(COO)	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O)	C(C[5,5]N[5,5]C[5]2)(OC)(O)	C[5,5](C[5]C[6a]C[5]H)(N[5,5]C[5]2)(C[5]S[5]HH)(COO){1|C<4>,2|C<3>,3|H<1>,3|O<1>}	N[5,5](C[5,5]C[5]2C)(C[5]S[5]CH)(C[5]C[5]O){1|C<3>,2|O<1>,5|H<1>}	C(C[5,5]N[5,5]C[5]2)(OC)(O)	109.2840	0.000	1	109.2840	0.000	1	111.1170	3.039	3	111.1170	3.039	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5,5]-3:C[5]-4:C-3:	C[5,6]-4:C[5,5]-4:C[5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(COO)	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H)	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,6]C[5])(C[5]C[5,6]CH)(COO){1|C<4>,1|N<3>,1|O<1>,3|C<3>,4|H<1>}	N[5,5](C[5,6]C[6,6a]C[5,6]H)(C[5,5]C[5,5]C[5]C)(C[5]C[5,5]C[6a]H){1|C<4>,4|H<1>,7|C<3>}	C(C[5,5]C[5,5]N[5,5]C[5])(OC)(O)	109.5540	0.000	1	109.5540	0.000	1	109.5540	0.000	1	109.5540	0.000	1	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:4:3:3:	4:4:4:	4:2:1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:C-3:	C[5]-4:C[5]-4:C[5,5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO)	N[5,5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]C[6a]H)(C[5,5]C[5,5]2C)	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO){2|N<3>,2|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]C[6a]H)(C[5,5]C[5,5]2C){1|S<2>,4|H<1>,7|C<3>}	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	109.5020	0.000	1	109.5020	0.000	1	110.7040	1.107	3	110.7040	1.107	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:4:3:3:	4:4:4:	4:2:1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:C-3:	C[5]-4:C[5]-4:C[5,5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO)	N[5,5](C[5]C[5,5]C[5a]H)2(C[5,5]C[5,5]2C)	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO){2|N<3>,2|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5]C[5,5]C[5a]H)2(C[5,5]C[5,5]2C){2|O<2>,4|H<1>,6|C<3>}	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	111.4570	0.000	1	111.3050	0.046	2	110.7040	1.107	3	110.7040	1.107	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5,5]	C	4:4:3:3:	4:4:4:	4:2:1:	C[5,5]-4:C[5,5]-4:N[5,5]-3:C-3:	C[5]-4:C[5]-4:C[5,5]-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO)	N[5,5](C[5]C[5,5]C[5a]H)2(C[5,5]C[5,5]2C)	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)2(N[5,5]C[5]2)(COO){2|N<3>,2|O<1>,4|C<3>,4|H<1>}	N[5,5](C[5]C[5,5]C[5a]H)2(C[5,5]C[5,5]2C){4|H<1>,8|C<3>}	C(C[5,5]C[5,5]2N[5,5])(OC)(O)	111.1530	0.000	1	111.3050	0.046	2	110.7040	1.107	3	110.7040	1.107	3	111.6471	4.490	30	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:3:2:3:	3:4:4:	4:3:1:	C[5,5]-4:N[5]-3:O[5]-2:C-3:	C[5,6a]-3:C[5,5]-4:S-4:	C[5,5]-4:C-3:H-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO)	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(N[5]C[5,6a]S)(O[5]C[5])(CCH){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]C)(SC[6a]OO){2|C<3>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]N[5]O[5])(CCH)(H)	109.2705	1.183	2	109.2705	1.399	2	109.2705	1.399	2	109.2705	1.399	2	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:3:3:3:	3:4:1:	4:3:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5,5]-4:H-1:	C[5,5]-4:N-3:O-1:	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H)	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	C[5,5](C[5,5]C[5,6a]C[5]O)(N[5]C[5,6a]H)(N[5]C[5]C)(CNO){2|C<3>,4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(H){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	C(C[5,5]C[5,5]N[5]2)(NC[6a]C)(O)	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	113.9780	0.000	1	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5,6]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH)	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	C[5,5](C[5,5,6]N[5,6]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5,6]N[5]C)(C[5]N[5,6]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	C(C[5,5]C[5,5,6]N[5]2)(OC)(O)	110.7275	1.897	2	110.7275	3.599	2	110.7275	3.599	2	111.2295	2.201	18	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|C<4>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|N<3>,2|C<3>,2|C<4>}	C(C[5,5]C[5,5]N[5]2)(OC)(O)	110.7378	1.265	11	111.2922	2.217	16	111.2922	2.217	16	111.2295	2.201	18	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:3:3:3:	4:3:4:	4:2:1:	C[5,5]-4:N[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-3:C-4:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO)	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C(C[5,5]C[5,5]N[5]2)(OC)(O)	C[5,5](C[5,5]N[5]2C)(N[5]C[5]C)2(COO){2|H<1>,2|O<1>}	N[5](C[5,5]C[5,5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(C[5,5]C[5,5]N[5]2)(OC)(O)	112.5120	1.267	5	111.2922	2.217	16	111.2922	2.217	16	111.2295	2.201	18	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[3x5,6]-4:C[5]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO)	N[5](C[5,5]C[3x5,6]C[5]C)(C[5]C[5,6]C[6a]H)(H)	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	C[5,5](C[3x5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]O)(N[5]C[5]H)(COO){1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N[5](C[5,5]C[3x5,6]C[5]C)(C[5]C[5,6]C[6a]H)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,4|C<3>}	C(C[5,5]C[3x5,6]C[5]N[5])(OC)(O)	108.7350	0.000	1	108.7350	0.000	1	108.7350	0.000	1	108.7350	0.000	1	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:3:4:3:	4:3:1:	4:2:1:	C[5,5]-4:N[5]-3:C[5]-4:C-3:	C[5,5]-4:N[5,5]-3:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5,5]C[5]H)(N[5]N[5,5]H)(C[5]C[5]HH)(COO)	N[5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,5]C[5])(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5,5]C[5]H)(N[5]N[5,5]H)(C[5]C[5]HH)(COO){1|O<2>,2|C<3>,4|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(N[5,5]C[5,5]C[5])(H){1|C<3>,1|N<3>,1|O<2>,1|S<1>,2|C<4>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	106.1725	0.736	2	106.1725	0.542	2	106.1725	0.542	2	106.1725	0.542	2	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO)	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5])(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]CH)(N[5]N[5]H)(COO){1|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5])(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	115.4510	0.000	1	115.4510	0.000	1	113.5675	7.095	2	113.5675	7.095	2	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:4:3:3:	4:2:1:	4:2:1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C[5,5]-4:N[5]-2:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(N[5]N[5]H)(COO)	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5])(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]N[5]HH)(N[5]N[5]H)(COO){1|C<3>,3|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(N[5]C[5])(H){1|C<3>,1|C<4>,1|N<3>,3|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	111.6840	0.000	1	111.6840	0.000	1	113.5675	7.095	2	113.5675	7.095	2	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,5]	N[5]	C	4:4:3:3:	4:4:1:	4:2:1:	C[5,5]-4:C[5]-4:N[5]-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,5]C[5]2H)(C[5]S[5]HH)(N[5]C[5]H)(COO)	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5]H)(H)	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	C[5,5](C[5,5]C[5]2H)(C[5]S[5]HH)(N[5]C[5]H)(COO){1|C<3>,5|H<1>}	N[5](C[5,5]C[5,5]C[5]C)(C[5]C[6a]C[5]H)(H){1|C<4>,1|S<2>,2|C<3>,5|H<1>}	C(C[5,5]C[5,5]C[5]N[5])(OC)(O)	108.8770	0.000	1	108.8770	0.000	1	108.8770	0.000	1	108.8770	0.000	1	110.8053	5.025	27	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5,5,6]-4:N[5,5,6]-3:C-3:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:N-2:O-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H)	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH)	C(C[5,6]C[5,5,6]N[5,5,6]H)(NC)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H){1|C<3>,2|C<4>,5|H<1>}	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH){1|N<2>,1|N<3>,7|H<1>}	C(C[5,6]C[5,5,6]N[5,5,6]H)(NC)(O)	113.3480	0.000	1	113.3480	0.000	1	113.3480	0.000	1	113.3480	0.000	1	113.2205	0.033	2	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,5,6]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5,5,6]-4:N[5,5,6]-3:C-3:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:N-3:O-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H)	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH)	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(N[5,5,6]C[3x5,6]C[5])(CNO)(H){1|C<3>,2|C<4>,4|H<1>}	N[5,5,6](C[3x5,6]C[5,5]C[5,6]C[5])(C[5,6]C[5,5,6]CH)(C[5]C[5]HH){2|N<2>,7|H<1>}	C(C[5,6]C[5,5,6]N[5,5,6]H)(NCH)(O)	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	113.2205	0.033	2	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	3:3:2:3:	4:4:4:	4:3:1:	C[6,6a]-3:N[5,6]-3:O[5]-2:C-3:	C[5,6]-4:C[5]-4:S[6]-4:	C[5,6]-4:C-3:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(O[5]C[5])(CCH)	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO)	C(C[5,6]C[6,6a]N[5,6]O[5])(CC[6a]H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]S[6])(O[5]C[5])(CCH){1|C<4>,1|O<2>,2|O<1>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]O[5]C)(C[5]C[6a]C[5]C)(S[6]O[6]OO){2|H<1>,4|C<3>}	C(C[5,6]C[6,6a]N[5,6]O[5])(CC[6a]H)(H)	110.4690	0.000	1	110.4690	0.000	1	110.4690	0.000	1	110.4690	0.000	1	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	3:4:2:3:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:O[6]-2:C-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:	C[5,6]-4:C-3:H-1:	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH)	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH)	C(C[5,6]N[5,6]C[5]O[6])(CC[6a]H)(H)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]CC)(O[6]C[6,6a])(CCH){2|H<1>,4|C<3>}	N[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]O[6]C)(C[6]C[6,6a]HH){1|H<1>,2|C<4>,4|C<3>}	C(C[5,6]N[5,6]C[5]O[6])(CC[6a]H)(H)	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.0220	0.000	1	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	3:4:4:3:	4:4:4:	4:4:1:	N[5,6]-3:C[5]-4:C[6]-4:C-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:C-4:O-1:	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CCO)	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH)	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]C[6]HO)(CCO){1|C<4>,8|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[5]HH)(C[6]C[6]HH){1|C<4>,1|O<1>,7|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(CCCH)(O)	111.5400	0.000	1	111.5400	0.000	1	111.5400	0.000	1	111.5400	0.000	1	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	4:3:3:1:	4:4:2:	4:2:1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP)	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]O)(COO)(H){1|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(OP){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	113.3290	0.000	1	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]N[5,6]H)(OC)(O)	113.6980	0.000	1	113.6980	0.000	1	113.6740	0.001	2	113.6740	0.001	2	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5,5,6]-4:N[5,6]-3:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H)	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH)	C(C[5,6]C[5,5,6]N[5,6]H)(OC[5,6])(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(N[5,6]C[5,5,6]C)(COO)(H){1|C<3>,4|H<1>}	N[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CC[6a]CH){1|C<3>,4|H<1>}	C(C[5,6]C[5,5,6]N[5,6]H)(OC[5,6])(O)	113.6500	0.000	1	113.6500	0.000	1	113.6740	0.001	2	113.6740	0.001	2	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5,6]-3:C[6]-4:C-3:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO)	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(C[5]C[5,5]C[6a]H)	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	C[5,6](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(COO){1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,5]C[6]C)(C[5,6]C[5,6]C[5]H)(C[5]C[5,5]C[6a]H){1|C<4>,2|O<2>,4|C<3>,7|H<1>}	C(C[5,6]C[5,5]N[5,6]C[6])(OC)(O)	112.4770	0.000	1	112.4770	0.000	1	112.4770	0.000	1	111.8665	0.745	2	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5,6]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5]-4:N[5,6]-3:C[6]-4:C-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5,6]-4:O-2:O-1:	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO)	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[4]C[5]H)(C[6]C[6,6a]HH)	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	C[5,6](C[5]C[6a]C[5]H)(N[5,6]C[5]C[6])(C[6]C[6,6a]HH)(COO){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	N[5,6](C[5,6]C[5]C[6]C)(C[5]C[4]C[5]H)(C[6]C[6,6a]HH){1|C<4>,2|N<3>,3|C<3>,5|H<1>}	C(C[5,6]N[5,6]C[5]C[6])(OC)(O)	111.2560	0.000	1	111.2560	0.000	1	111.2560	0.000	1	111.8665	0.745	2	112.3051	1.423	8	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5]	C	3:4:3:3:	4:3:1:	4:3:1:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[5,6]C[6,6a]C[5,6]N[5])(CC[6a]H)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]C)(N[5]C[5,6a]H)(CCH){1|O<2>,3|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(H){1|C<4>,1|H<1>,5|C<3>}	C(C[5,6]C[6,6a]C[5,6]N[5])(CC[6a]H)(H)	110.2510	0.000	1	110.2510	0.000	1	110.2510	0.000	1	110.2510	0.000	1	110.1562	2.163	5	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5]	C	3:4:3:3:	4:3:3:	4:2:1:	C[6,6a]-3:C[5,6]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C[6a]-3:	C[5,6]-4:O-2:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO)	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6a]C[6a]2)	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]HH)(N[5]C[6a]C[5])(COO){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C)(C[5]C[5,6]O)(C[6a]C[6a]2){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	C(C[5,6]C[6,6a]C[5,6]N[5])(OC)(O)	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	112.2390	0.000	1	110.1562	2.163	5	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5,6]-4:C[6]-3:N[5]-3:C-3:	C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-2:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]C[6a]H)(H)	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]O[6]O)(N[5]C[5]H)(COO){1|H<1>,5|C<3>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,5]C[6a]H)(H){1|H<1>,1|O<1>,1|O<2>,5|C<3>}	C(C[5,6]C[5,6]C[6]N[5])(OC)(O)	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	110.2110	0.000	1	110.1562	2.163	5	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5]	C	4:3:4:3:	4:3:1:	4:1:1:	C[5,5,6,6]-4:N[5]-3:C[6]-4:C-3:	C[5,6]-4:C[5,6a]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6,6]C[5,3x6]C[5,6a]C[5,6])(N[5]C[5,6a]H)(C[6]C[6]HH)(COO)	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5,6a]C[5,6a]C[6a])(H)	C(C[5,6]C[5,5,6,6]C[6]N[5])(O)2	C[5,6](C[5,5,6,6]C[5,3x6]C[5,6a]C[5,6])(N[5]C[5,6a]H)(C[6]C[6]HH)(COO){1|N<4>,2|C<4>,3|C<3>,4|H<1>}	N[5](C[5,6]C[5,5,6,6]C[6]C)(C[5,6a]C[5,6a]C[6a])(H){2|C<3>,3|C<4>,3|H<1>}	C(C[5,6]C[5,5,6,6]C[6]N[5])(O)2	109.9910	0.000	1	109.9910	0.000	1	109.9910	0.000	1	109.9910	0.000	1	110.1562	2.163	5	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5,6]	N[5]	C	4:4:3:3:	4:3:4:	4:3:1:	C[5,6]-4:C[6]-4:N[5]-3:C-3:	C[5,6]-4:C[5]-3:C-4:	C[5,6]-4:N-3:O-1:	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(CNO)	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)	C(C[5,6]C[5,6]C[6]N[5])(NC[6a]H)(O)	C[5,6](C[5,6]C[5]O[6]H)(C[6]O[6]HH)(N[5]C[5]C)(CNO){1|H<1>,1|O<1>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH){1|C<4>,2|O<2>,4|H<1>}	C(C[5,6]C[5,6]C[6]N[5])(NC[6a]H)(O)	108.0890	0.000	1	108.0890	0.000	1	108.0890	0.000	1	108.0890	0.000	1	110.1562	2.163	5	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:3:3:1:	4:4:4:	4:3:3:	N[5,5]-3:C[5]-3:C-3:H-1:	C[5,5,6]-4:C[5]-4:S[5]-4:	C[5]-4:C-3:C-3:	C[5](N[5,5]C[5,5,6]S[5])(C[5]C[5]I)(CCC)(H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO)	C(C[5]N[5,5]C[5]H)(CHH)(COO)	C[5](N[5,5]C[5,5,6]S[5])(C[5]C[5]I)(CCC)(H){2|C<3>,2|C<4>,2|O<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(S[5]C[5]OO){1|C<4>,1|I<1>,2|C<3>,4|H<1>}	C(C[5]N[5,5]C[5]H)(CHH)(COO)	113.0400	0.000	1	113.0400	0.000	1	113.0400	0.000	1	113.0400	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:3:3:3:	4:3:4:	4:2:1:	N[5,5]-3:C[5]-3:C-3:C-3:	C[5,5]-4:C[5]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]H)(COO)2{1|O<1>,1|O<2>,3|C<3>}	N[5,5](C[5,5]C[5,6a]C[5]O)(C[5]C[5,6a]O)(C[5]C[5]CC){1|H<1>,3|C<3>}	C(C[5]N[5,5]C[5]C)(OC)(O)	112.0060	0.392	2	112.0060	0.153	2	112.0060	0.153	2	112.0060	0.153	2	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,5]-3:C[5,5]-4:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){1|C<4>,1|O<1>,1|S<2>,2|H<1>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH){3|H<1>,4|C<3>}	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	109.3220	0.000	1	107.8077	2.834	3	107.8077	2.834	3	108.8260	5.762	7	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,5]-3:C[5,5]-4:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5,5]C[5,5]C[5]H)(CC[6a]O)(H){1|H<1>,1|O<1>,1|S<2>,2|C<4>,3|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH){1|C<4>,2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	107.0505	1.493	2	107.8077	2.834	3	107.8077	2.834	3	108.8260	5.762	7	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|S<2>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]S[5]H)(C[5]C[5]CH){2|H<1>,5|C<3>}	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	108.7230	4.456	2	108.7230	19.858	2	109.5897	7.819	4	108.8260	5.762	7	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(CC[6a]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]C[5]CH)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[6a]C[5]H)(CC[6a]O)(H){1|S<2>,2|H<1>,5|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]C[5]CH){3|H<1>,4|C<3>}	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	110.4565	0.771	2	110.4565	0.595	2	109.5897	7.819	4	108.8260	5.762	7	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:2:	4:3:2:	N[5,5]-3:C[5]-4:C-3:H-1:	C[3x5]-4:C[5]-4:O[5]-2:	C[5]-4:C[6a]-3:N-2:	C[5](N[5,5]C[3x5]O[5])(C[5]C[5]HH)(CC[6a]N)(H)	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CH)(O[5]C[5])	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(NO)	C[5](N[5,5]C[3x5]O[5])(C[5]C[5]HH)(CC[6a]N)(H){5|C<4>}	N[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]CH)(O[5]C[5]){4|C<4>,7|H<1>}	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(NO)	111.6995	0.521	2	111.6995	0.272	2	111.6995	0.272	2	111.6995	0.272	2	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H)	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]C[5,5]HH)(COO)(H){1|H<1>,1|N<3>,1|O<1>,1|O<2>,2|C<3>}	N[5,5](C[3x5]C[5,5]N[5,5]H)(C[5]C[5]CH)(C[5]C[5]O){1|O<2>,2|H<1>,3|C<3>}	C(C[5]N[5,5]C[5]H)(OC)(O)	111.5205	0.677	2	111.5205	0.458	2	111.7993	0.462	3	111.5919	0.428	8	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[3x5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H)	N[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[3x5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,3|C<4>}	N[5,5](C[3x5]C[5,5]C[5]O[5])(C[5]C[5]CH)(C[5]C[5]O){1|C<3>,2|C<4>,6|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	112.3570	0.000	1	112.3570	0.000	1	111.7993	0.462	3	111.5919	0.428	8	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HH)(COO)(H)	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(C[5]O[5]O)	C(C[5]N[5,5]C[5]H)(OH)(O)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]CH)(C[5]O[5]O){1|C<4>,1|O<2>,7|H<1>}	C(C[5]N[5,5]C[5]H)(OH)(O)	111.3760	0.000	1	111.3760	0.000	1	111.3760	0.000	1	111.5919	0.428	8	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O){1|I<1>,1|N<3>,6|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	111.4060	1.327	2	111.4020	0.880	3	111.4903	0.618	4	111.5919	0.428	8	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|O<1>,2|C<4>,3|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5]CH)(C[5]C[5]O){1|N<3>,7|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	111.3940	0.000	1	111.4020	0.880	3	111.4903	0.618	4	111.5919	0.428	8	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]CH)(COO)(H){1|O<1>,1|O<2>,2|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CH)(C[5]O[5]O){1|H<1>,1|O<2>,2|C<4>}	C(C[5]N[5,5]C[5]H)(OC)(O)	111.7550	0.000	1	111.7550	0.000	1	111.4903	0.618	4	111.5919	0.428	8	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:3:	4:3:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)(C[5]C[5]H)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5,5]CH)(CC[6a]O)(H){1|S<2>,2|H<1>,3|C<3>}	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5]CH)(C[5]C[5]H){2|H<1>,3|C<3>}	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(O)	105.9780	0.000	1	105.9780	0.000	1	105.9780	0.000	1	105.9780	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(COO)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(COO)(H){1|C<2>,1|C<4>,1|N<3>,4|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CH)(C[5]C[5]HH){1|C<4>,2|C<2>,4|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	111.2540	0.000	1	111.2540	0.000	1	110.1577	0.914	3	110.1577	0.914	3	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH){1|C<4>,3|C<3>,5|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	109.7200	0.000	1	109.6095	0.024	2	110.1577	0.914	3	110.1577	0.914	3	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH)	C(C[5]N[5,5]C[5]H)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(COO)(H){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[6a]C[5]H)(C[5]C[5]CH){2|C<4>,3|C<3>,4|H<1>}	C(C[5]N[5,5]C[5]H)(OC)(O)	109.4990	0.000	1	109.6095	0.024	2	110.1577	0.914	3	110.1577	0.914	3	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:3:1:	4:4:4:	4:3:1:	N[5,5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCH)(H)	N[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]N[5,5]C[5]H)(CC[6a]H)(H)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCH)(H){1|C<3>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5]2C)(C[5]C[5]CH)(C[5]C[5]HH){1|C<3>,1|O<2>,6|H<1>}	C(C[5]N[5,5]C[5]H)(CC[6a]H)(H)	116.9530	0.000	1	116.9530	0.000	1	116.9530	0.000	1	116.9530	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CCHH)(COO)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	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>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	C(C[5]N[5,5]C[5]C)(OC)(O)	106.7940	0.000	1	106.7940	0.000	1	110.0365	21.028	2	108.6597	16.201	3	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]HH)(CH3)(COO){1|O<1>,1|O<2>,2|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]CC)(C[5]O[5]O){1|C<4>,1|O<2>,2|H<1>}	C(C[5]N[5,5]C[5]C)(OC)(O)	113.2790	0.000	1	113.2790	0.000	1	110.0365	21.028	2	108.6597	16.201	3	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:4:3:	4:4:3:	4:2:1:	N[5,5]-3:C[6]-4:C[5]-4:C-3:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO)	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O)	C(C[5]N[5,5]C[5]C[6])(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[6]C[6]O[6]H)(C[5]O[5]HH)(COO){1|H<1>,1|N<3>,1|O<1>,1|O<2>,4|C<4>}	N[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]C[6]C)(C[5]O[5]O){2|C<4>,2|O<2>,3|H<1>}	C(C[5]N[5,5]C[5]C[6])(OC)(O)	105.9060	0.000	1	105.9060	0.000	1	105.9060	0.000	1	108.6597	16.201	3	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	3:4:4:3:	4:4:4:	4:2:1:	N[5,5]-3:C[5]-4:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO)	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CC)(C[5]C[5]HH)	C(C[5]N[5,5]C[5]C)(OC)(O)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	N[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]CC)(C[5]C[5]HH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]N[5,5]C[5]C)(OC)(O)	110.9890	0.000	1	110.9890	0.000	1	110.9890	0.000	1	110.9890	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:3:1:	3:4:4:	4:2:1:	C[5,6]-4:N[5,5]-3:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(COO)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH)	C(C[5]C[5,6]N[5,5]H)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(COO)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5,5]H)(OC)(O)	110.9440	0.000	1	110.9440	0.000	1	110.9440	0.000	1	110.9440	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5,6]-4:N[5,5]-3:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H)	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH)	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5,5]C[5,6a]C[5,5])(CC[6a]O)(H){1|C<4>,1|H<1>,1|N<3>,1|S<2>,4|C<3>}	N[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6]S[5]H)(C[5]C[5,6]CH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5,5]H)(C[6a]C[6a]2)(O)	111.2845	0.241	2	111.2845	0.058	2	111.2845	0.058	2	111.2845	0.058	2	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C[5]-4:N[5,5]-3:C[5]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H)	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H){1|H<1>,1|N<3>,2|C<4>,2|O<1>,3|C<3>}	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5,5]N[5,5]H)(OC)(O)	111.1390	0.000	1	111.1390	0.000	1	111.1390	0.000	1	111.1390	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(COO)(H)	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)(C[5]C[5]C)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(COO)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,1|S<2>,1|S<3>,2|C<4>}	N[5,5](C[5,5]C[5,5]S[5]H)(C[5]C[5,5]CH)(C[5]C[5]C){1|C<3>,1|H<1>,1|S<3>,2|C<4>}	C(C[5]C[5,5]N[5,5]H)(OC)(O)	109.5500	0.000	1	109.5500	0.000	1	109.5500	0.000	1	111.4880	7.512	2	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C[5]-4:N[5,5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H)	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2H)(C[5]C[5]O)	C(C[5]C[5,5]N[5,5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]N[5,5]C[5])(COO)(H){1|N<3>,2|C<4>,2|H<1>,2|O<1>,3|C<3>}	N[5,5](C[5]C[5,5]CH)(N[5,5]C[5]2H)(C[5]C[5]O){3|C<3>,5|H<1>}	C(C[5]C[5,5]N[5,5]H)(OC)(O)	113.4260	0.000	1	113.4260	0.000	1	113.4260	0.000	1	111.4880	7.512	2	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5,6,6]-4:N[5,5]-3:C-3:H-1:	C[5,5,6,6]-4:C[5]-4:C[5]-3:	C[5]-4:N-3:O-1:	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(CNO)(H)	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O)	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	C[5](C[5,6,6]C[5,3x6]C[6,6]H)(N[5,5]C[5,5,6,6]C[5])(CNO)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	N[5,5](C[5,5,6,6]C[5,3x6]C[6,6]C[5])(C[5]C[5,6,6]CH)(C[5]C[5]O){1|C<3>,1|O<1>,3|C<4>,3|H<1>}	C(C[5]C[5,6,6]N[5,5]H)(NCH)(O)	116.4590	0.000	1	116.4590	0.000	1	116.4590	0.000	1	116.4590	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5,5]-4:N[5,5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CC[6a]O)(H)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH)	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CC[6a]O)(H){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CH)(C[5]C[5]HH){2|C<3>,6|H<1>}	C(C[5]C[5,5]N[5,5]H)(C[6a]C[6a]2)(O)	105.5940	0.000	1	105.5940	0.000	1	105.5940	0.000	1	105.5940	0.000	1	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CC)(C[5]C[5]HH)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CC)(C[5]C[5]HH){2|C<3>,6|H<1>}	C(C[5]C[5,5]N[5,5]C)(OC)(O)	107.3650	4.045	3	107.3650	16.358	3	109.0164	8.661	7	109.0164	8.661	7	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CC)(C[5]S[5]HH)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	N[5,5](C[5,5]C[5,5]C[5]H)(C[5]C[5,5]CC)(C[5]S[5]HH){2|C<3>,4|H<1>}	C(C[5]C[5,5]N[5,5]C)(OC)(O)	110.7983	0.832	3	110.7983	0.693	3	109.0164	8.661	7	109.0164	8.661	7	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C[5,5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO)	N[5,5](C[5,5]C[5]2H)(C[5]C[5,5]CC)(C[5]S[5]HH)	C(C[5]C[5,5]N[5,5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	N[5,5](C[5,5]C[5]2H)(C[5]C[5,5]CC)(C[5]S[5]HH){3|C<3>,3|H<1>}	C(C[5]C[5,5]N[5,5]C)(OC)(O)	108.6250	0.000	1	108.6250	0.000	1	109.0164	8.661	7	109.0164	8.661	7	110.4122	7.582	44	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:3:3:3:	4:4:4:	4:2:1:	N[5,6]-3:C[5]-3:C-3:C-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH)	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(COO)2{1|C<3>,1|C<4>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CC)(C[6]C[6]HH){1|C<4>,2|C<3>,3|H<1>}	C(C[5]N[5,6]C[5]C)(OC)(O)	111.8055	2.429	2	111.8055	5.900	2	111.8055	5.900	2	111.8055	5.900	2	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CCC)(H)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(CCC)(H)	109.5060	0.000	1	110.9430	7.907	3	111.2342	4.821	6	111.2342	4.821	6	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CCC)(H)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){2|C<3>,2|C<4>,3|H<1>}	C(C[5]N[5,6]C[5]H)(CCC)(H)	111.6615	3.566	2	110.9430	7.907	3	111.2342	4.821	6	111.2342	4.821	6	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CC[6a]H)(H)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(CC[6a]H)(H)	112.6540	0.375	2	112.6540	0.140	2	111.2342	4.821	6	111.2342	4.821	6	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CHH)(H)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCH)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(CHH)(H)	109.2680	0.000	1	109.2680	0.000	1	111.2342	4.821	6	111.2342	4.821	6	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	3:2:4:	4:4:3:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:O[5,6]-2:C[5]-4:	C[5]-4:C-4:C-3:	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCC)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	C[5](N[5,6]C[6,6a]O[5,6])(C[5]C[5,6]HH)(CCC)(H){1|C<4>,1|H<1>,2|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(O[5,6]C[5,6])(C[5]C[5]CH){2|C<3>,2|C<4>,3|H<1>}	C(C[5]N[5,6]C[5]H)(CH3)(CHH)	112.9880	0.000	1	112.9880	0.000	1	112.9880	0.000	1	112.9880	0.000	1	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]O[6]H)(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,1|O<2>,4|C<3>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]O[6]H)(C[5]C[5]CH){1|S<2>,2|H<1>,5|C<3>}	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	112.9340	0.000	1	112.9340	0.000	1	112.1325	1.285	2	112.1325	1.285	2	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5,5]CH)(CC[6a]O)(H){1|H<1>,5|C<3>}	N[5,6](C[6,6a]C[6a,6a]C[6,6a])(C[5,6]C[5,5]C[6]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	111.3310	0.000	1	111.3310	0.000	1	112.1325	1.285	2	112.1325	1.285	2	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:3:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:N[5,6]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[5,6]N[5,6])(C[5]C[5,5]HH)(CCH)(H)	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5,5]C[6])(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(CHH)(H)	C[5](N[5,6]C[5,6]N[5,6])(C[5]C[5,5]HH)(CCH)(H){1|C<4>,5|C<3>}	N[5,6](C[5,6]C[5,6a]C[5,6]C[5])(N[5,6]C[5,5]C[6])(C[5]C[5]CH){1|O<1>,1|S<1>,2|H<1>,2|N<3>,6|C<3>}	C(C[5]N[5,6]C[5]H)(CHH)(H)	114.1310	0.000	1	114.1310	0.000	1	114.1310	0.000	1	114.1310	0.000	1	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|S<3>,2|H<1>,3|C<3>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]H){1|C<4>,1|S<3>,2|H<1>,3|C<3>}	C(C[5]N[5,6]C[5]H)(OC)(O)	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:4:3:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:	C[5]-4:C[6a]-3:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5]CH)(C[6]C[6]H)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5,5]CH)(CC[6a]O)(H){2|H<1>,4|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[5]CH)(C[6]C[6]H){2|H<1>,5|C<3>}	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(O)	113.9970	0.000	2	113.9970	0.000	2	113.9970	0.000	2	113.9970	0.000	2	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]CH)(COO)(H){1|C<4>,2|C<3>,4|H<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH){4|C<3>,4|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	111.4120	0.000	1	111.4120	0.000	1	110.9240	0.476	2	110.9240	0.476	2	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(COO)(H)	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]N[5]H)(COO)(H){1|C<4>,1|S<4>,3|C<3>,3|H<1>}	N[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5]CH)(C[6]C[6]HH){1|S<4>,3|C<3>,3|H<1>}	C(C[5]N[5,6]C[5]H)(OC)(O)	110.4360	0.000	1	110.4360	0.000	1	110.9240	0.476	2	110.9240	0.476	2	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CC)(CCH)(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH)	C(C[5]N[5,6]C[5]H)(CC[6a]H)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]CC)(CCH)(H){1|C<3>,1|C<4>,3|H<1>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(C[6]C[6]HH){2|H<1>,4|C<3>}	C(C[5]N[5,6]C[5]H)(CC[6a]H)(H)	110.6180	0.000	1	110.6180	0.000	1	110.6180	0.000	1	110.6620	0.465	3	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(CCH)(H)	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C(C[5]N[5,6]C[5]H)(CHH)(H)	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(CCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<2>,2|O<1>}	N[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<2>,2|C<3>,2|H<1>}	C(C[5]N[5,6]C[5]H)(CHH)(H)	111.3650	0.000	1	111.3650	0.000	1	110.6840	0.928	2	110.6620	0.465	3	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:3:1:	4:4:4:	4:3:1:	N[5,6]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:S[6]-4:	C[5]-4:C-3:H-1:	C[5](N[5,6]C[5,6]S[6])(C[5]O[5]HH)(CCH)(H)	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO)	C(C[5]N[5,6]C[5]H)(CHH)(H)	C[5](N[5,6]C[5,6]S[6])(C[5]O[5]HH)(CCH)(H){1|C<3>,1|H<1>,1|O<2>,2|O<1>}	N[5,6](C[5,6]C[6,6a]O[5]H)(C[5]C[5]CH)(S[6]O[6]OO){2|C<3>,2|H<1>}	C(C[5]N[5,6]C[5]H)(CHH)(H)	110.0030	0.000	1	110.0030	0.000	1	110.6840	0.928	2	110.6620	0.465	3	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	3:4:4:3:	3:4:4:	4:2:1:	N[5,6]-3:C[5]-4:C-4:C-3:	C[6,6a]-3:C[5,6]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO)	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC)	C(C[5]N[5,6]C[5]C)(OC)(O)	C[5](N[5,6]C[6,6a]C[5,6])(C[5]C[5]HH)(CF3)(COO){1|C<4>,2|C<3>,3|H<1>}	N[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[5]H)(C[5]C[5]CC){2|C<3>,2|C<4>,6|H<1>}	C(C[5]N[5,6]C[5]C)(OC)(O)	111.5390	0.000	2	111.5390	0.000	2	111.5390	0.000	2	111.5390	0.000	2	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5,6]-3:C-3:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(COO)(H)	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH)	C(C[5]N[5,6]C[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5,6]C[5,6]2)(COO)(H){1|C<4>,1|O<2>,2|H<1>,5|C<3>}	N[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]C[5,6]O[5]H)(C[5]C[5]CH){1|N<2>,2|H<1>,6|C<3>}	C(C[5]N[5,6]C[5]H)(OC)(O)	111.7680	0.000	1	111.7680	0.000	1	111.7680	0.000	1	111.7680	0.000	1	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5,6]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5,6]-3:C-4:C-3:	C[5,6]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO)	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5,5]CC)(C[6]C[6]HH)	C(C[5]C[5,5]N[5,6]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	N[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5,5]CC)(C[6]C[6]HH){1|C<4>,2|C<3>,6|H<1>}	C(C[5]C[5,5]N[5,6]C)(OC)(O)	111.0760	0.000	1	111.0760	0.000	1	111.0760	0.000	1	111.0760	0.000	1	111.8715	2.873	24	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:2:3:1:	3:4:4:	4:3:1:	N[5]-3:S[5]-2:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO)	C(C[5]N[5]S[5]H)(CC[6a]H)(H)	C[5](N[5]C[5,6a]S)(S[5]C[5,6a])(CCH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]CH)(SC[6a]OO){1|H<1>,2|C<3>}	C(C[5]N[5]S[5]H)(CC[6a]H)(H)	110.5390	0.000	1	110.5390	0.000	1	110.5390	0.000	1	110.5390	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:2:3:1:	4:3:2:	4:3:1:	N[5]-3:O[5]-2:C-3:H-1:	C[5]-4:C[5]-3:O-2:	C[5]-4:C-3:H-1:	C[5](N[5]C[5]O)(O[5]C[5])(CCH)(H)	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC)	C(C[5]N[5]O[5]H)(CCH)(H)	C[5](N[5]C[5]O)(O[5]C[5])(CCH)(H){1|O<1>,2|C<4>}	N[5](C[5]O[5]CH)(C[5]C[5]O)(OC){2|C<4>}	C(C[5]N[5]O[5]H)(CCH)(H)	113.4440	0.000	1	113.4440	0.000	1	113.4440	0.000	1	113.4440	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:2:3:1:	4:4:4:	4:3:1:	N[5]-3:O[5]-2:C-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:O-1:	C[5](N[5]C[5,5]C)(O[5]C[5,5])(CC[6a]O)(H)	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CH)(CCHH)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[5,5]C)(O[5]C[5,5])(CC[6a]O)(H){1|H<1>,1|N<3>,2|C<3>}	N[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CH)(CCHH){1|N<3>,3|C<3>}	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(O)	115.5165	1.313	2	115.5165	1.724	2	115.5165	1.724	2	115.5165	1.724	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:2:3:3:	4:3:4:	4:2:1:	N[5]-3:S[5]-2:C-3:C-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(C[5]S[5]CC)	C(C[5]N[5]S[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(S[5]C[5,5])(COO)2{1|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[6a]C[6a]2)(C[5]S[5]CC){2|H<1>,6|C<3>}	C(C[5]N[5]S[5]C)(OC)(O)	111.7005	2.976	2	111.7005	8.858	2	111.7005	8.858	2	111.7005	8.858	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:2:3:	4:3:3:	4:2:1:	C[6a]-3:N[5]-3:N[5]-2:C-3:	C[5]-4:N[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO)	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO)	C(C[5]C[6a]N[5]2)(OC)(O)	C[5](C[6a]C[6a]2)(N[5]N[5]C)(N[5]C[5])(COO){2|H<1>,4|C<3>}	N[5](C[5]C[6a]N[5]C)(N[5]C[5]C)(COO){3|C<3>}	C(C[5]C[6a]N[5]2)(OC)(O)	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	110.4390	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	3:3:4:	4:3:1:	B[5]-3:N[5]-3:C-3:H-1:	C[5]-3:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](B[5]C[6a]C[5])(N[5]C[6a]C[5])(CCH)(H)	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]CH)	C(C[5]B[5]N[5]H)(CC[6a]H)(H)	C[5](B[5]C[6a]C[5])(N[5]C[6a]C[5])(CCH)(H){1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(C[5]B[5]CH){1|H<1>,2|C<4>,5|C<3>}	C(C[5]B[5]N[5]H)(CC[6a]H)(H)	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	113.1240	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	3:4:3:	4:2:1:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])2(COO)(H)	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[6a]C[5])2(COO)(H){1|H<1>,6|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CH)(C[5]C[5]C){3|H<1>,4|C<3>}	C(C[5]N[5]2H)(OC)(O)	107.2950	0.000	1	107.2950	0.000	1	107.2950	0.000	1	107.2950	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	3:4:4:	3:4:1:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[6a]-3:C[5]-4:O-1:	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH)	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	C[5](N[5]C[6a]C[5])2(CC[6a]O)(H){4|C<3>,4|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CH){3|C<3>,4|H<1>}	C(C[6a]C[6a]2)(C[5]N[5]2H)(O)	113.1820	0.000	1	113.1820	0.000	1	113.1820	0.000	1	113.1820	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	3:4:4:	3:4:3:	N[5]-3:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	B[6,6]-3:C[5]-4:C[5]-3:	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3)	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	C[5](N[5]C[5,6a]C)2(CB[6,6]C[5])(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(B[6,6]C[6,6]2)(C[5]N[5]2H)(C[5]N[5]2)	114.7070	1.829	2	114.7070	3.344	2	114.7070	3.344	2	114.7070	3.344	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	3:4:4:	4:2:1:	N[5]-3:C[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]C)(COO)(H){1|H<1>,4|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.8720	0.000	1	109.8720	0.000	1	109.8720	0.000	1	110.9260	2.222	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	3:4:4:	4:2:1:	N[5]-3:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])2(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH)	C(C[5]N[5]2H)(OC)(O)	C[5](N[5]C[6a]C[5])2(COO)(H){1|H<1>,6|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]N[5]CH){2|H<1>,4|C<3>}	C(C[5]N[5]2H)(OC)(O)	111.9800	0.000	1	111.9800	0.000	1	111.9800	0.000	1	110.9260	2.222	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	4:3:4:	4:2:1:	N[5]-3:C[5]-3:C-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(COO)(H){1|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){2|H<1>,6|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.7390	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:2:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]H)(N[5]C[5,5]S)(COO)(H){1|H<1>,2|C<4>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SCOO){2|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.9087	1.105	3	111.9087	1.221	3	111.9087	1.221	3	113.0670	2.963	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:2:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a])(N[5]C[5,6]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(CH3){1|C<4>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	114.7370	0.000	1	114.7370	0.000	1	114.7370	0.000	1	113.0670	2.963	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:2:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]O)(N[5]C[5]2)(COO)(H){1|C<3>,2|H<1>,3|C<4>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]2H)(C[5]C[5]CH){1|O<1>,2|C<3>,3|C<4>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	115.3710	0.000	1	115.3710	0.000	1	115.3710	0.000	1	113.0670	2.963	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:2:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]S)(COO)(H){1|C<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.5680	0.000	1	112.5680	0.000	1	112.5680	0.000	1	113.0670	2.963	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:3:1:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]H)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]S)(CCH)(H){3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|H<1>}	C(C[5]C[5]N[5]H)(CHH)(H)	113.7260	0.000	1	113.7260	0.000	1	113.7260	0.000	1	113.7260	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:1:	4:4:4:	4:3:3:	C[5]-3:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:N-3:	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCH)(NHH)	C[5](C[5]C[5]C)(N[5]C[5]S)(CCN)(H){3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(CCH)(NHH)	112.3570	0.000	1	112.3570	0.000	1	112.3570	0.000	1	112.3570	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:2:	4:3:2:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	C[5](C[5,6a]C[6a,6a]C[5,6a])(N[5]C[5]O)(CC[6a]O)(OH){1|O<1>,3|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(O)	110.4410	0.000	1	110.4410	0.000	1	110.4410	0.000	1	110.4410	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:2:	4:3:2:	4:4:1:	C[5,6a]-3:N[5]-3:C-3:O-2:	C[5]-4:C[5]-3:O-2:	C[5]-4:C[3]-4:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH)	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC)	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[3]O)(OH){1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(OC){2|C<3>}	C(C[5]C[5,6a]N[5]O)(C[3]C[3]2H)(O)	109.7810	0.000	1	109.7810	0.000	1	109.7810	0.000	1	109.7810	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:2:	4:3:4:	4:2:1:	N[5]-3:C[5]-3:C-3:O-2:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi)	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO)	C(C[5]C[5]N[5]O)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(COO)(OSi){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CO){1|O<1>,4|C<3>,4|H<1>}	C(C[5]C[5]N[5]O)(OC)(O)	113.0080	0.000	1	113.0080	0.000	1	113.0080	0.000	1	113.0080	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:2:	4:4:1:	4:3:1:	C[5,6a]-3:N[5]-3:C-3:C-2:	C[5]-4:S[5]-4:H-1:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC)	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C(C[5]C[5,6a]N[5]C)(NCH)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CNO)(CC){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C(C[5]C[5,6a]N[5]C)(NCH)(O)	111.4730	0.000	1	111.4730	0.000	1	111.4730	0.000	1	111.4730	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	3:4:1:	4:2:1:	C[5a]-3:C[5]-3:N[5]-3:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H)	C(C[5]C[5a]C[5]N[5])(OC)(O)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]O)(N[5]C[5,6a]H)(COO){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5a]C[5]C)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[5]C[5a]C[5]N[5])(OC)(O)	108.9040	0.000	1	108.9040	0.000	1	108.9040	0.000	1	108.9040	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	3:4:4:	4:2:1:	N[5]-3:N[5]-3:C-3:C-3:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CC)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]CC){1|C<4>,2|C<3>,4|H<1>}	C(C[5]N[5]2C)(OC)(O)	111.5090	0.225	2	111.5090	0.051	2	111.5090	0.051	2	111.5090	0.051	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:3:1:	4:3:1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO)	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(H)	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]C[5]H)(CNO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(H){4|C<3>}	C(C[5]C[5,6a]C[5a]N[5])(NC[6a]H)(O)	112.0030	0.000	1	112.0030	0.000	1	112.0030	0.000	1	112.0030	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:1:	4:2:1:	C[5,6a]-3:C[5a]-3:N[5]-3:C-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO)	N[5](C[5]C[5,6a]C[5a]C)(S[5]C[5,6a]OO)(H)	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(N[5]S[5]H)(COO){1|N<3>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[5a]C)(S[5]C[5,6a]OO)(H){4|C<3>}	C(C[5]C[5,6a]C[5a]N[5])(OC)(O)	108.1150	1.438	2	108.1150	2.069	2	108.1150	2.069	2	109.9122	7.843	10	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:1:	4:2:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C)(N[5]C[5,5]H)(COO)2{1|C<3>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]CC)(H){1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.4472	2.166	4	110.4472	4.692	4	110.4472	4.692	4	109.9122	7.843	10	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:1:	4:2:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]H)(N[5]C[5]H)(COO)2{1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.5140	0.846	2	110.5140	0.715	2	110.5140	0.715	2	109.9122	7.843	10	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:1:	4:2:1:	N[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]N[5]CC)(H){1|C<3>,2|H<1>}	C(C[5]N[5]2C)(OC)(O)	110.0375	6.735	2	110.0375	45.363	2	110.0375	45.363	2	109.9122	7.843	10	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:4:	4:2:1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:S[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CCHH){4|C<3>}	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	110.3730	0.567	2	110.3730	0.322	2	109.8293	1.048	3	110.0678	4.468	5	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:4:	4:2:1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-3:	C[5]-4:S[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO)	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3)	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]C)(COO){1|F<1>,2|H<1>,2|O<1>,4|C<3>}	N[5](C[5]C[5,6a]C[6a]C)(S[5]C[5,6a]OO)(CH3){4|C<3>}	C(C[5]C[5,6a]C[6a]N[5])(OC)(O)	108.7420	0.000	1	108.7420	0.000	1	109.8293	1.048	3	110.0678	4.468	5	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:4:	4:2:1:	C[5]-3:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5])(N[5]C[5]S)(COO)2{2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.4255	3.918	2	110.4255	15.351	2	110.4255	15.351	2	110.0678	4.468	5	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:3:3:	4:4:4:	4:3:4:	C[6a]-3:C[5]-3:N[5]-3:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:C-3:C-4:	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3)	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCC){2|C<3>,2|C<4>,3|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]CH)(CH3){1|C<4>,1|O<1>,2|C<3>}	C(C[5]C[6a]C[5]N[5])(CC[6a]H)(CH3)	111.6670	0.000	1	111.6670	0.000	1	111.6670	0.000	1	111.6670	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:4:3:	3:4:3:	4:2:1:	N[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[5]-4:C[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO)	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C)	C(C[5]N[5]2C)(OC)(O)	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]N[5]CC)(C[5]N[5]C){2|H<1>,3|C<3>}	C(C[5]N[5]2C)(OC)(O)	109.5040	0.000	1	109.5040	0.000	1	109.5040	0.000	1	109.5040	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:4:3:	4:3:2:	4:3:1:	C[5]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:O-2:	C[5]-4:N-3:O-1:	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO)	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH)	C(C[5]C[5]N[5]C)(NCH)(O)	C[5](C[5]N[5]O)(N[5]C[5]O)(CCHH)(CNO){1|C<4>,1|O<1>}	N[5](C[5]C[5]CC)(C[5]N[5]O)(OH){1|C<4>,1|O<1>}	C(C[5]C[5]N[5]C)(NCH)(O)	113.1740	0.000	1	113.1740	0.000	1	113.1740	0.000	1	113.1740	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:2:1:	C[5,6]-3:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5,6]CC)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CH3)(COO){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	N[5](C[5]C[5,6]CC)(C[5]C[5,6]CH)(H){2|C<3>}	C(C[5]C[5,6]N[5]C)(OC)(O)	105.9300	0.000	1	105.9300	0.000	1	105.9300	0.000	1	107.7270	4.614	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	110.1060	0.000	1	110.1060	0.000	1	108.6255	4.384	2	107.7270	4.614	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:4:3:	4:4:1:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO)	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H)	C(C[5]C[5,6a]N[5]C)(OC)(O)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO){1|H<1>,2|C<3>,2|O<1>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(H){2|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	107.1450	0.000	1	107.1450	0.000	1	108.6255	4.384	2	107.7270	4.614	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:3:4:3:	4:4:4:	4:2:1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[5]-4:S[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO)	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(CCHH)	C(C[5]C[5,6a]N[5]C)(OC)(O)	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>}	N[5](C[5]C[5,6a]CC)(S[5]C[5,6a]OO)(CCHH){2|C<3>}	C(C[5]C[5,6a]N[5]C)(OC)(O)	106.2630	0.000	1	106.2630	0.000	1	106.2630	0.000	1	106.2630	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5])	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H){1|Br<1>,1|C<3>,1|N<2>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]){1|Br<1>,1|Cl<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.4640	0.000	1	110.4640	0.000	1	110.4640	0.000	1	109.8550	0.756	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(COO)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5])	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5]CH)(COO)(H){1|H<1>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5]){4|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.5505	0.978	2	109.5505	0.956	2	109.5505	0.956	2	109.8550	0.756	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:C-3:H-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCH)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5])	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](N[5]C[6a]N[5])(C[5]C[5]CC)(CCH)(H){3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(N[5]C[5]){2|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(CHH)(H)	113.8730	0.000	1	113.8730	0.000	1	113.8730	0.000	1	111.6230	10.125	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	3:4:2:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C[6a]-3:O-1:	C[5](N[5]C[6a]O[5])(C[5]C[5,6]HH)(CC[6a]O)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5,6])	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](N[5]C[6a]O[5])(C[5]C[5,6]HH)(CC[6a]O)(H){1|N<3>,3|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CH)(O[5]C[5,6]){1|N<3>,3|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	109.3730	0.000	1	109.3730	0.000	1	109.3730	0.000	1	111.6230	10.125	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	3:4:3:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H)	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[6a]N[5])(C[5]C[5]HH)(COO)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	N[5](C[6a]C[6a]N[6a])(C[5]C[5]CH)(N[5]C[5]H){1|Cl<1>,1|O<1>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	109.7260	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6]-3:C[5]-4:C[5]-4:	C[5]-4:N-3:O-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	N[5](C[6]C[6]N[6])(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){1|C<3>,1|N<3>,4|H<1>}	N[5](C[6]C[6]N[6])(C[5]C[5]CH)(C[5]C[5]HH){1|O<1>,2|C<3>,5|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	111.4470	0.000	1	111.4470	0.000	1	111.4470	0.000	1	111.6015	0.048	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	3:4:4:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:C[5]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]H)(H)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(CC[5]H)(H){2|C<3>,2|C<4>,2|H<1>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH){2|C<3>,2|H<1>,4|C<4>}	C(C[5]C[5]N[5]H)(C[5]N[5]2)(H)	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	111.6015	0.048	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	4:3:4:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:C-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(CCH)(H)	N[5](C[5]C[5,5]C[5a]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5,5]HH)(CCH)(H){1|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[5a]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|S<2>,4|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(CHH)(H)	114.5040	0.000	1	114.5040	0.000	1	114.5040	0.000	1	114.5040	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(COO)(H)	N[5](C[5,5]N[5]2O[5])(C[5]C[5]CH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,5]C)(C[5]O[5]CH)(COO)(H){2|N<3>}	N[5](C[5,5]N[5]2O[5])(C[5]C[5]CH)(CC[6a]HH){1|C<3>,1|H<1>,4|C<4>}	C(C[5]C[5]N[5]H)(OC)(O)	110.5360	0.000	1	110.5360	0.000	1	110.5360	0.000	1	112.6444	4.401	5	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(COO)(H)	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5,6]C)(C[5]C[5]HH)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5,6]C[5]C[6]2)(C[5]C[5]CH)(CC[6a]HH){1|C<2>,2|C<4>,7|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2410	0.000	1	112.2410	0.000	1	112.2410	0.000	1	112.6444	4.401	5	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C[6]-4:	C[5]-4:N-2:O-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2H)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2H){2|C<4>,8|H<1>}	C(C[5]C[5]N[5]H)(NC)(O)	114.6350	1.707	2	114.6350	2.914	2	114.6350	2.914	2	112.6444	4.401	5	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	4:4:4:	4:2:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C[6]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(COO)(H){2|C<4>,5|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2H){1|C<4>,2|N<3>,7|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.1750	0.000	1	111.1750	0.000	1	111.1750	0.000	1	112.6444	4.401	5	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:1:	4:4:4:	4:3:1:	N[5]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C[6]-4:	C[5]-4:N-3:O-1:	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CNO)(H){2|C<4>,5|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(C[6]C[6]2H){2|C<4>,8|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	113.1270	1.064	3	113.1270	1.132	3	113.1270	1.132	3	113.1270	1.132	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:3:	4:4:1:	4:2:1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO)	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[6a]C[6a]2)(C[5]N[5]CC)(N[5]C[5]H)(COO){1|S<4>,2|C<3>,4|H<1>}	N[5](C[5]C[6a]C[5]C)(C[5]N[5]HH)(H){1|C<4>,1|S<4>,3|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	107.4080	0.000	1	107.4080	0.000	1	107.4080	0.000	1	107.4080	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:3:3:	4:4:2:	4:3:1:	C[6a]-3:C[5]-4:N[5]-3:C-3:	C[5]-4:S-4:N[5]-2:	C[5]-4:C-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CCH)	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5])	C(C[5]C[6a]C[5]N[5])(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]S)(CCH){2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]C)(SC[6a]OO)(N[5]C[5]){2|H<1>,3|C<3>}	C(C[5]C[6a]C[5]N[5])(CCH)(H)	110.0050	0.000	1	110.0050	0.000	1	110.0050	0.000	1	110.0050	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:4:3:	4:3:4:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5,6]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO)	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5,6]C[6a])(C[5]C[5,6]HH)(CF3)(COO){1|C<4>,2|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[6a]C[6a]2)(C[5]C[5]CC){1|C<4>,4|C<3>,5|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.7390	0.000	2	110.7390	0.000	2	110.7390	0.000	2	110.8240	0.022	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:4:3:	4:3:4:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO)	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CF3)(COO){2|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(C[6a]C[6a]2)(C[5]C[5]CC){4|H<1>,5|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	110.8240	0.022	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	3:4:4:3:	4:4:2:	4:2:1:	N[5]-3:C[5]-4:C-4:C-3:	C[5]-4:C[5]-4:O[5]-2:	C[5]-4:O-2:O-1:	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO)	N[5](C[5]C[5,5]O[5]H)(C[5]C[5]CC)(O[5]C[5])	C(C[5]C[5]N[5]C)(OC)(O)	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO){1|C<4>,2|H<1>,2|O<2>}	N[5](C[5]C[5,5]O[5]H)(C[5]C[5]CC)(O[5]C[5]){2|C<4>,2|O<2>,4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	113.6420	0.000	1	113.6420	0.000	1	113.6420	0.000	1	113.6420	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	N[5,5]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(N[5]N[5,5]H)(COO)(H)	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]N[5,5]H)(COO)(H){1|H<1>,2|C<4>}	N[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(H){1|C<3>,3|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	109.5290	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:1:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	N[5]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5]3)(N[5]N[5]H)(CCH)(H)	N[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(CC[6a]H)(H)	C[5](C[5,5]C[5]3)(N[5]N[5]H)(CCH)(H){1|C<3>,2|C<4>,2|H<1>,2|O<1>}	N[5](N[5]C[6a]C[5])(C[5]C[5,5]CH)(H){1|C<4>,1|O<1>,3|C<3>}	C(C[5]C[5,5]N[5]H)(CC[6a]H)(H)	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	110.9200	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(COO)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(CH3)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6a]C[6,6a]C[6])(N[5]C[5,6a]C)(COO)(H){1|C<4>,5|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]CH)(CH3){1|H<1>,4|C<3>}	C(C[5]C[5,6]N[5]H)(OC)(O)	115.9240	0.000	1	115.9240	0.000	1	115.9240	0.000	1	115.9240	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CC[6a]O)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	110.8190	0.000	1	110.8190	0.000	1	110.9155	0.019	2	110.9155	0.019	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5,6a]C[6a]H)(N[5]C[5,6a]S)(CC[6a]O)(H){4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	111.0120	0.000	1	111.0120	0.000	1	110.9155	0.019	2	110.9155	0.019	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCO)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CCO)(COO)	112.6405	0.276	2	112.6405	0.076	2	111.5983	1.799	4	110.6808	3.273	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CC[6a]O)(COO)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]O)(COO)	109.8580	0.000	1	109.8580	0.000	1	111.5983	1.799	4	110.6808	3.273	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CC[6a]H)(COO)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCC)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(SC[6a]OO){2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CC[6a]H)(COO)	111.2540	0.000	1	111.2540	0.000	1	111.5983	1.799	4	110.6808	3.273	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	3:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-3:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCC)(H)	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CHH)(COO)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCC)(H){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5])(C[5]C[5]CH)(SC[6a]OO){2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(CHH)(COO)	108.8460	0.932	2	108.8460	0.869	2	108.8460	0.869	2	110.6808	3.273	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:2:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:O[5]-2:H-1:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(O[5]C[5])(H){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NC)(O)	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	112.0150	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:2:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:O[5]-2:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(O[5]C[5])(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]CH)(N[5]O[5]H)(CNO)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(O[5]C[5])(H){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	107.5060	0.000	1	107.5060	0.000	1	107.5060	0.000	1	107.5060	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(COO)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO){1|O<2>,2|C<3>}	C(C[5]C[5,5]N[5]H)(OC)(O)	112.8760	0.000	1	112.8760	0.000	1	112.8760	0.000	1	112.7880	0.015	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){2|C<3>,3|H<1>}	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]O){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]N[5]H)(OC)(O)	112.7000	0.000	1	112.7000	0.000	1	112.7000	0.000	1	112.7880	0.015	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:N[5]-2:C-3:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H)	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]N[5]C)(CC[6a]O)(H){1|N<3>,1|O<1>,1|O<2>,2|C<3>}	N[5](C[5]C[5,5]CH)(N[5]C[5])(COO){1|O<2>,2|C<3>}	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	110.4780	0.000	1	110.4780	0.000	1	110.4780	0.000	1	112.5300	3.225	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:2:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(O[5]C[5])(COO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]O[5]C)(CNO)(H){1|H<1>,1|O<2>}	N[5](C[5]C[5]CH)(O[5]C[5])(COO){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	113.5560	0.366	2	113.5560	0.134	2	113.5560	0.134	2	112.5300	3.225	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:2:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:O[5]-2:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]HH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]O[5]C)(COO)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>}	N[5](C[5]C[5,5]CH)(O[5]C[5,5])(CC[6a]HH){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5,5]N[5]H)(OC)(O)	109.6800	0.000	1	109.6800	0.000	1	109.6800	0.000	1	109.6800	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]O)(H)	C(C[5]C[5]N[5]H)(NCN)(O)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CNO)(H){1|O<1>}	N[5](C[5]C[5]CH)(C[5]O[5]O)(H){2|H<1>}	C(C[5]C[5]N[5]H)(NCN)(O)	111.6480	0.000	1	111.6480	0.000	1	111.6480	0.000	1	110.7105	1.758	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:3:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:H-1:	C[5]-4:N[6]-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]O)(H)	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CN[6]O)(H){1|O<1>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]O)(H){4|H<1>}	C(C[5]C[5]N[5]H)(N[6]C[6]2)(O)	109.7730	0.000	1	109.7730	0.000	1	109.7730	0.000	1	110.7105	1.758	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:3:2:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]O[5])(CCH)(H)	N[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(O[5]C[5,5])	C(C[5]C[5,5]N[5]H)(CC[6a]H)(H)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[6a]O[5])(CCH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	N[5](C[5]C[5,5]CH)(C[6a]C[6a]2)(O[5]C[5,5]){4|C<3>,4|H<1>}	C(C[5]C[5,5]N[5]H)(CC[6a]H)(H)	112.5950	4.079	2	112.5950	16.635	2	112.5950	16.635	2	112.5950	16.635	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:3:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]C)(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.3160	0.000	1	110.3160	0.000	1	110.3160	0.000	1	110.3160	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]O[5]H)(N[5]C[6a]C[5])(COO)(H)	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]O[5]H)(N[5]C[6a]C[5])(COO)(H){1|Fe<10>,1|H<1>,2|C<4>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(C[6a]C[6a]2)(C[5]C[5]CH){1|C<4>,3|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.1840	0.000	1	113.1840	0.000	1	113.1840	0.000	1	113.1840	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]N[5]CH)(N[5]C[5]C)(CCH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]CH)(C[5]N[5]O)(CC3){1|H<1>,2|C<4>}	C(C[5]C[5]N[5]H)(CHH)(H)	113.3420	0.000	1	113.3420	0.000	1	113.3420	0.000	1	111.4630	7.061	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:3:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-3:S-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(CC[6a]O)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]H)(SCOO){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	109.5840	0.000	1	109.5840	0.000	1	109.5840	0.000	1	111.4630	7.061	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	3:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	N[5]-3:C[5]-4:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(CN[5]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(CN[5]O)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|H<1>,4|C<3>}	C(N[5]C[5,5,6]S[5])(C[5]C[5]N[5]H)(O)	108.0810	0.000	1	108.0810	0.000	1	108.0810	0.000	1	108.0810	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:1:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(O)2	110.3120	0.000	1	110.3120	0.000	1	110.3120	0.000	1	110.5133	1.016	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:1:1:	N[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](N[5]C[5,6]HH)(N[5]C[5,6]H)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H)	C(C[5]N[5]2H)(O)2	C[5](N[5]C[5,6]HH)(N[5]C[5,6]H)(COO)(H){2|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]CH)(H){2|C<4>,5|H<1>}	C(C[5]N[5]2H)(O)2	109.6210	0.000	1	109.6210	0.000	1	109.6210	0.000	1	110.5133	1.016	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:1:1:	N[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](N[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H)	C(C[5]N[5]2H)(O)2	C[5](N[5]C[5]HH)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]N[5]CH)(H){3|C<3>,3|H<1>}	C(C[5]N[5]2H)(O)2	111.6070	0.000	1	111.6070	0.000	1	111.6070	0.000	1	110.5133	1.016	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[4,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[4,5]C[4]2C[5])(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[4,5]CH)(H)	C(C[5]C[4,5]N[5]H)(OC)(O)	C[5](C[4,5]C[4]2C[5])(N[5]C[5]H)(COO)(H){1|C<2>,1|C<3>,1|N<3>,6|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[4,5]CH)(H){1|C<2>,1|H<1>,2|C<3>,2|C<4>}	C(C[5]C[4,5]N[5]H)(OC)(O)	111.2805	2.447	2	111.2805	5.989	2	111.2805	5.989	2	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]H)(OC)(O)	114.9940	0.000	1	113.5453	1.734	3	112.0908	4.895	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]H)(OC)(O)	112.8210	0.566	2	113.5453	1.734	3	112.0908	4.895	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){1|H<1>,1|N<3>,1|O<2>,3|C<3>}	C(C[5]C[5,5]N[5]H)(OC)(O)	109.5600	0.000	1	109.9090	0.244	2	112.0908	4.895	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,6a]C[5,5]H)(N[5]C[5]H)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){1|S<4>,2|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]H)(OC)(O)	110.2580	0.000	1	109.9090	0.244	2	112.0908	4.895	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5]H)(OC)(O)	111.1350	0.000	1	112.1790	2.180	2	111.7524	2.957	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(COO)(H){1|O<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5]H)(OC)(O)	113.2230	0.000	1	112.1790	2.180	2	111.7524	2.957	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H){1|O<2>,2|C<3>,4|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5]H)(OC)(O)	110.6225	2.180	2	111.4680	4.521	3	111.7524	2.957	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H)	C(C[5]C[5,6]N[5]H)(OC)(O)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(COO)(H){2|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CH)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5,6]N[5]H)(OC)(O)	113.1590	0.000	1	111.4680	4.521	3	111.7524	2.957	5	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(H){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	114.0200	0.000	1	114.0200	0.000	1	112.0953	4.294	3	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC[6a])(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]H)(COO)(H){1|C<3>,1|N<3>,2|H<1>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(H){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC[6a])(O)	112.3640	0.000	1	112.3640	0.000	1	112.0953	4.294	3	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(COO)(H)	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(COO)(H){1|H<1>,5|C<3>}	N[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]CH)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.9020	0.000	1	109.9020	0.000	1	112.0953	4.294	3	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H)	N[5](C[5,6]C[6,6a]C[5,6]C[6a])(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]CH)(N[5]C[5,6]H)(COO)(H){1|H<1>,3|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]C[6a])(C[5]C[5]CH)(H){1|C<4>,2|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.9450	0.000	1	110.9450	0.000	1	110.9450	0.000	1	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CC)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H){2|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(OC)(O)	114.4310	0.000	1	114.4310	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|C<4>,3|C<3>}	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	117.2450	0.000	1	117.2450	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	107.7430	0.000	1	107.7430	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|S<4>,4|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|H<1>,1|S<4>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.2600	0.000	1	109.7875	0.557	2	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.3150	0.000	1	109.7875	0.557	2	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(COO)(H){1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]HH)(C[5]C[5]CH)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	107.0250	0.000	1	107.0250	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.2385	0.155	2	110.2385	0.024	2	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,2|C<3>,3|C<4>}	C(C[5]C[5]N[5]H)(OC)(O)	110.9800	0.000	1	110.9800	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,1|N<3>,2|C<3>,2|C<4>}	C(C[5]C[5]N[5]H)(OC)(O)	111.9700	0.000	1	111.9700	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){1|C<2>,1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|C<2>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.2570	0.000	1	110.5490	0.279	3	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.6950	0.656	2	110.5490	0.279	3	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){1|C<3>,1|S<4>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>,2|S<4>}	C(C[5]C[5]N[5]H)(OC)(O)	111.6850	0.000	1	109.9460	6.048	2	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|S<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	108.2070	0.000	1	109.9460	6.048	2	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>,2|N<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.1440	0.000	1	113.1440	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]SiH)(N[5]C[5]H)(COO)(H){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|Si<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	108.8420	0.000	1	108.8420	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]C[5]H)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>,2|N<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.5470	0.000	1	109.5470	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5a]N[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5a]N[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|S<2>,3|C<3>}	N[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(H){1|H<1>,1|S<2>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	112.0420	0.000	1	112.0420	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]C)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.5850	0.000	1	109.5850	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]2H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[5]2H)(C[5]C[5]CH)(H){1|Fe<10>,1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.6450	0.000	1	109.6450	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<2>,1|C<4>,4|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<2>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.5143	1.066	3	112.1100	6.523	5	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|C<4>,2|C<2>,3|C<3>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<3>,1|H<1>,2|C<2>}	C(C[5]C[5]N[5]H)(OC)(O)	110.0035	3.004	2	112.1100	6.523	5	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,1|N<3>,4|C<3>}	N[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(H){1|N<3>,2|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.7150	0.396	2	110.7150	0.157	2	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|F<1>,1|H<1>,1|N<3>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|F<1>,1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.7330	0.000	1	110.3451	2.828	8	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|H<1>,5|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.4440	0.000	1	110.3451	2.828	8	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.8900	0.000	1	110.3451	2.828	8	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)(H){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.5388	1.274	5	110.3451	2.828	8	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]CC)(N[5]C[5]H)(COO)(H){1|H<1>,2|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|C<4>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.9130	0.000	1	109.9130	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]CC)(N[5]C[5]H)(COO)(H){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H){1|C<3>,1|N<2>,2|C<4>}	C(C[5]C[5]N[5]H)(OH)(O)	109.6660	0.000	1	109.6660	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]H)(COO)(H){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	111.1340	0.000	1	111.1340	0.000	1	110.7498	4.339	39	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:S[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]HH)(N[5]S[5]H)(COO)(H)	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5]HH)(N[5]S[5]H)(COO)(H){1|C<4>,2|O<1>}	N[5](C[5]C[5]CH)(S[5]N[5]OO)(H){1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.6280	0.000	1	111.6280	0.000	1	111.6280	0.000	1	111.0693	4.108	56	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N-3:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H)	C(C[5]C[5,5]N[5]H)(NCC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CNO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CH)(H){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]H)(NCC)(O)	109.0790	0.000	1	109.0790	0.000	1	109.0790	0.000	1	111.7886	2.063	9	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]O)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(H){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)	111.4340	0.000	1	111.4340	0.000	1	111.4340	0.000	1	111.7886	2.063	9	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	110.2520	0.000	1	110.2520	0.000	1	112.2263	1.282	7	111.7886	2.063	9	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(H){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	112.4622	0.849	5	112.4622	0.721	5	112.2263	1.282	7	111.7886	2.063	9	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:1:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:H-1:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CNO)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CNO)(H){1|Mo<6>,1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(H){1|Mo<6>,1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	113.0210	0.000	1	113.0210	0.000	1	112.2263	1.282	7	111.7886	2.063	9	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:N-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CNN)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(CNO)(H){2|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(CNN){2|C<4>,5|H<1>}	C(C[5]C[5]N[5]H)(NC)(O)	110.0680	0.000	1	110.0680	0.000	1	110.0680	0.000	1	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,5]C[5,5,6]C[5,5a]H)(C[5]C[5]CH)(COO){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.6720	0.000	1	113.6720	0.000	1	113.6720	0.000	1	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]C)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.4740	3.107	2	113.4740	9.654	2	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|N<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HN)(CNO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.0150	0.000	1	111.0150	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,1|P<4>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HP)(COO){1|C<4>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.0060	0.000	1	111.0060	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|S<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HS)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.7330	0.000	1	109.7330	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(CC[6a]O){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.0730	0.000	1	112.0730	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|Cl<1>,1|C<2>,1|C<3>,1|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){1|Cl<1>,1|C<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	109.4530	0.000	1	109.4530	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CC[6a]O){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.2250	0.000	1	111.2250	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]CH)(CC[5a]O){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	113.0790	0.000	1	113.0790	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:O-2:O-1:	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]S[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,1|H<1>}	N[5](C[5]C[6a]S[5]H)(C[5]C[5]CH)(COO){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	111.1550	0.000	1	111.1550	0.000	1	111.5687	3.134	10	111.6189	3.168	12	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]O){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	113.2930	0.000	1	113.2930	0.000	1	114.5170	4.486	6	114.5170	4.486	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	117.0460	0.000	1	117.0460	0.000	1	114.5170	4.486	6	114.5170	4.486	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(COO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	115.2667	0.330	3	115.2667	0.109	3	114.5170	4.486	6	114.5170	4.486	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:3:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-3:	C[5]-4:N-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CNO)(H){3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(COO){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	110.9630	0.000	1	110.9630	0.000	1	114.5170	4.486	6	114.5170	4.486	6	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	3:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	N[6]-3:C[5]-4:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CN[6]O)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(N[6]C[6,6a]C[6])(C[5]C[5]N[5]H)(O)	109.8635	2.364	2	109.8635	5.588	2	109.8635	5.588	2	109.8635	5.588	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5,5,6,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5,5,6,6]CH)(C[5]C[5,5,6,6]HH)(CC[6a]CH)	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	C[5](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]2)(N[5]C[5]C)(COO)(H){2|H<1>,6|C<3>}	N[5](C[5]C[5,5,6,6]CH)(C[5]C[5,5,6,6]HH)(CC[6a]CH){4|C<3>}	C(C[5]C[5,5,6,6]N[5]H)(OC)(O)	113.3640	0.000	1	113.3640	0.000	1	113.3640	0.000	1	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5,5]CH)2(CCHH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]CH)2(CCHH){2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]H)(OC)(O)	114.7310	0.000	1	114.7310	0.000	1	114.7187	1.599	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]CH)(CC[6a]HH)	C(C[5]C[5,5]N[5]H)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]CH)(CC[6a]HH){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]H)(OC)(O)	114.7125	1.788	2	114.7125	3.198	2	114.7187	1.599	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H)	N[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]CH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5a]C[5,5]H)(C[5]C[5]CH)(CC[6a]HH){1|C<4>,1|N<2>,1|N<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.3050	0.000	1	112.3050	0.000	1	112.3050	0.000	1	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	107.3530	0.000	1	107.3530	0.000	1	110.6162	5.148	5	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|Br<1>,1|C<3>,1|H<1>,1|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|Br<1>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.9130	0.000	1	111.4320	2.428	4	110.6162	5.148	5	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4775	2.613	2	111.4320	2.428	4	110.6162	5.148	5	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5]HH)(N[5]C[5,5]S)(COO)(H){1|C<3>,1|H<1>,2|N<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.8600	0.000	1	111.4320	2.428	4	110.6162	5.148	5	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]CH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,5,6]C[6]H)(C[5]C[5]CH)(CC[6a]HH){1|C<4>,2|C<3>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	115.2100	0.000	1	115.2100	0.000	1	113.7973	4.154	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|H<1>,1|O<2>,2|C<4>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6]HH){1|O<2>,2|C<4>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4610	0.000	1	111.4610	0.000	1	113.7973	4.154	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H)	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]C)(COO)(H){1|C<3>,1|C<4>,2|H<1>}	N[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(CC[6a]HH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	114.7210	0.000	1	114.7210	0.000	1	113.7973	4.154	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(NC)(O)	113.6670	0.000	1	113.6670	0.000	1	113.4490	0.194	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3){4|H<1>}	C(C[5]C[5]N[5]H)(NC)(O)	113.7380	0.000	1	113.7380	0.000	1	113.4490	0.194	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5]N[5]H)(NC[5a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5a])(O)	112.9420	0.000	1	112.9420	0.000	1	113.4490	0.194	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5,5]CH)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5,5]CH){4|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	112.9470	0.000	1	112.9470	0.000	1	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.1560	0.000	1	112.1560	0.000	1	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HP)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HP){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.2300	0.000	1	112.2300	0.000	1	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CC[6a]3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<2>,3|H<1>}	N[5](C[5]C[5]CH)2(CC[6a]3){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.5350	0.000	1	111.5350	0.000	1	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)2(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.2620	0.000	1	112.0640	6.494	2	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(COO)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	113.8660	0.000	1	112.0640	6.494	2	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[5]CH)2(CC[6a]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(COO)(H){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)2(CC[6a]HH){2|H<1>,2|O<2>}	C(C[5]C[5]N[5]H)(OC)(O)	113.2180	0.000	1	113.2180	0.000	1	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(COO)(H){1|N<3>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(CH3){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.3970	0.000	1	113.3970	0.000	1	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)(H)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5]C)(COO)(H){1|C<4>,1|H<1>,3|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CCHH){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.4900	0.000	1	110.4900	0.000	1	112.2334	1.615	9	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|C<2>,1|O<2>,2|H<1>,3|C<3>}	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<2>,1|C<4>,1|H<1>,1|O<2>,6|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	109.4800	0.000	1	110.1790	0.977	2	110.3197	0.548	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H)	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]2)(COO)(H){1|N<2>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH){1|C<4>,1|H<1>,1|N<2>,7|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.8780	0.000	1	110.1790	0.977	2	110.3197	0.548	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[5]-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]FH)(N[5]C[5]2)(COO)(H)	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]FH)(N[5]C[5]2)(COO)(H){1|O<2>,3|C<3>,3|H<1>}	N[5](C[5]C[5,6a]2C[6a])(C[5]C[5]CH)(C[5]C[5]HH){1|F<1>,1|O<2>,2|H<1>,6|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.6010	0.000	1	110.6010	0.000	1	110.3197	0.548	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NH)(O)	113.3930	0.000	1	113.3930	0.000	1	113.0437	0.204	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C(C[5]C[5]N[5]H)(NC[6a])(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a])(O)	113.2050	0.000	1	113.2050	0.000	1	113.0437	0.204	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(NC)(O)	112.5330	0.000	1	112.5330	0.000	1	113.0437	0.204	3	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|C<3>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	110.9360	0.000	1	110.9360	0.000	1	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]S)(COO)(H){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.7500	0.000	1	110.7500	0.000	1	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){1|C<3>,1|S<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|S<2>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	118.2590	0.000	1	113.6355	18.816	4	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.0943	3.738	3	113.6355	18.816	4	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(COO)(H){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	111.4695	0.134	2	111.4695	0.018	2	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]C[5]N[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	113.3320	0.000	1	113.3320	0.000	1	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){1|S<4>,2|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,1|S<4>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(OC)(O)	112.6240	0.000	1	111.5855	2.157	2	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OC)(O)	C[5](C[5]N[5a]C[5]H)(N[5]C[5]S)(COO)(H){2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]H)(OC)(O)	110.5470	0.000	1	111.5855	2.157	2	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H)	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(OH)(O)	C[5](C[5]O[5]CH)(N[5]C[5]S)(COO)(H){2|H<1>}	N[5](C[5]C[5]CH)(C[5]O[5]HH)(SC[6a]OO){1|C<4>,1|H<1>}	C(C[5]C[5]N[5]H)(OH)(O)	111.5720	0.000	1	111.5720	0.000	1	112.2702	6.728	12	112.3739	4.231	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]O)(H)	N[5](C[5]C[5,5]CH)2(CH3)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]O)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	N[5](C[5]C[5,5]CH)2(CH3){2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(O)	116.9790	0.000	1	116.9790	0.000	1	116.9790	0.000	1	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5,5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO)	C(C[5]C[5,5]N[5]H)(CHH)(H)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]S)(CCH)(H){2|C<3>,4|H<1>}	N[5](C[5]C[5,5]CH)(C[5]C[5,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[5,5]N[5]H)(CHH)(H)	114.8140	0.000	1	114.8140	0.000	1	114.8140	0.000	1	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5,6]CH)(C[6]C[6]2H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H){1|O<1>,1|O<2>,2|C<4>,3|C<3>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,6]CH)(C[6]C[6]2H){3|C<4>,4|C<3>,5|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	113.2140	0.817	2	113.1843	0.337	3	113.1843	0.337	3	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5,6]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C[6]-4:	C[5]-4:C[6a]-3:O-1:	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5,6]CH)(C[6]C[6]2H)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5]C[6]2)(N[5]C[5]C[6])(CC[6a]O)(H){1|O<1>,3|C<3>,3|C<4>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,6]CH)(C[6]C[6]2H){3|C<4>,4|C<3>,5|H<1>}	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(O)	113.1250	0.000	1	113.1843	0.337	3	113.1843	0.337	3	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6]C)(CCH)(H)	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5]CH)(CCHH)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]C[5,6,6]HH)(N[5]C[5,6]C)(CCH)(H){1|C<3>,1|H<1>,2|C<4>}	N[5](C[5,6]C[5,6,6]C[6]H)(C[5]C[5]CH)(CCHH){1|N<2>,2|H<1>,3|C<4>}	C(C[5]C[5]N[5]H)(CCH)(H)	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CCHH)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]C[5,5]HH)(N[5]C[5]C)(CCH)(H){1|H<1>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(CCHH){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(CHH)(H)	112.3620	0.000	1	112.3620	0.000	1	112.2250	0.038	2	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(CCH)(H)	C[5](C[5]C[5]CH)(N[5]C[5]C)(CCH)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){1|C<2>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CCH)(H)	112.0880	0.000	1	112.0880	0.000	1	112.2250	0.038	2	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	112.2103	0.483	4	112.2103	0.233	4	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	111.4030	0.000	1	111.4030	0.000	1	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CO){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	115.6037	0.682	3	115.6037	0.465	3	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	113.5190	0.000	1	113.5190	0.000	1	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	112.5778	0.545	4	112.5778	0.297	4	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	113.7830	1.235	2	113.7830	1.524	2	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3){4|H<1>}	C(C[5]C[5]N[5]H)(NC[5a]H)(O)	112.1290	0.000	1	112.1290	0.000	1	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	113.8910	0.000	1	113.8910	0.000	1	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H)	N[5](C[5]C[5]CH)2(CC[6a]HH)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CNO)(H){1|C<3>,3|H<1>}	N[5](C[5]C[5]CH)2(CC[6a]HH){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	112.4150	0.000	1	112.4150	0.000	1	113.1603	1.945	18	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:Br-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrC)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCC)(Br)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrC)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(CCC)(Br)	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	C[5](C[5]C[5]BrH)(N[5]C[5]S)(CCH)(H){1|C<4>,1|O<2>,2|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[5]N[5]H)(CC[6a]H)(H)	113.1070	0.000	1	113.1070	0.000	1	112.9165	1.196	4	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H){1|C<3>,1|N<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){1|N<3>,2|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CHH)(H)	112.5550	0.000	1	113.4310	1.535	2	112.9165	1.196	4	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CHH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCH)(H){1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]H)(CHH)(H)	114.3070	0.000	1	113.4310	1.535	2	112.9165	1.196	4	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CC[3]H)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCH)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C(C[5]C[5]N[5]H)(CC[3]H)(H)	111.6970	0.000	1	111.6970	0.000	1	112.9165	1.196	4	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:H-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHN)(H)	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CHN)(H){2|C<4>}	N[5](C[5]C[5]CH)(C[5]O[5]CC)(SC[6a]OO){2|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]O)(H)	110.2365	1.542	2	110.2365	2.378	2	110.2365	2.378	2	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NHH)(O)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){2|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(NHH)(O)	110.4780	0.000	1	110.4780	0.000	1	110.8523	4.154	10	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C(C[5]C[5]N[5]H)(NCC)(O)	110.7620	0.000	1	110.7620	0.000	1	110.8523	4.154	10	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SCOO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	112.6280	0.000	1	112.6280	0.000	1	110.8523	4.154	10	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NCC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(NCC)(O)	108.0950	0.416	2	108.0950	0.173	2	110.8523	4.154	10	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NCH)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(NCH)(O)	113.6865	0.624	2	113.6865	0.390	2	110.8523	4.154	10	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:N-3:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CNO)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(NC[6a]H)(O)	110.3640	0.876	3	110.3640	0.768	3	110.8523	4.154	10	112.5634	3.662	43	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:	C[5]-4:C-3:C-3:	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCC)(H)	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CC[6a]HH)	C(C[5]C[5]N[5]H)(CCS)(COO)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CCC)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]CH)(C[5]S[5]CH)(CC[6a]HH){2|H<1>}	C(C[5]C[5]N[5]H)(CCS)(COO)	112.0910	0.000	1	112.0910	0.000	1	112.0910	0.000	1	111.9578	4.469	4	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-3:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	N[5](C[5]C[5]CH)2(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCH)(CCO)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){1|C<4>,3|H<1>}	N[5](C[5]C[5]CH)2(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(CCH)(CCO)	110.4220	0.195	2	110.4220	0.038	2	110.4220	0.038	2	111.9578	4.469	4	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:3:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C[6a]-3:C-3:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]C)(H)	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]C)(H){1|C<3>,1|H<1>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(SC[6a]OO){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHH)	114.8960	0.000	1	114.8960	0.000	1	114.8960	0.000	1	111.9578	4.469	4	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:O-1:	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[5]C[6]H)(N[5]C[5]S)(CCO)(H){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CH3)(O)	115.2190	0.000	1	115.2190	0.000	1	113.5137	5.007	3	113.5137	5.007	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<1>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CH3)(O)	110.9800	0.000	1	112.6610	5.652	2	113.5137	5.007	3	113.5137	5.007	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:4:1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CH3)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CCO)(H){1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HO)(SC[6a]OO){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]H)(CH3)(O)	114.3420	0.000	1	112.6610	5.652	2	113.5137	5.007	3	113.5137	5.007	3	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:4:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CH3)(CHH)	C[5](C[5]C[5]CC)(N[5]C[5]S)(CCC)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){1|C<3>,1|C<4>,2|H<1>}	C(C[5]C[5]N[5]H)(CH3)(CHH)	110.2190	0.000	1	110.2190	0.000	1	112.0625	6.797	2	112.0625	6.797	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:1:	4:4:4:	4:4:3:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[5]-4:S-4:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]H)(CCHH)(CCC)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCC)(H){4|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO){4|H<1>}	C(C[5]C[5]N[5]H)(CCHH)(CCC)	113.9060	0.000	1	113.9060	0.000	1	112.0625	6.797	2	112.0625	6.797	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	3:4:4:	4:2:1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:N-2:H-1:	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CHN)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3)	C(C[5]C[6a]C[5]N[5])(NS)(H)	C[5](C[5]C[5,6a]C[6a]C)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CHN){2|H<1>,6|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CH3){1|C<4>,1|H<1>,5|C<3>}	C(C[5]C[6a]C[5]N[5])(NS)(H)	104.6630	0.000	1	104.6630	0.000	1	104.6630	0.000	1	106.8875	9.897	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	3:4:4:	4:2:1:	C[5]-4:N[5]-3:C[6a]-3:C-3:	C[5,6a]-3:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,6a]CO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(COO){2|H<1>,4|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]C)(CC[6a]HH){1|C<4>,1|H<1>,1|O<2>,4|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	109.1120	0.000	1	109.1120	0.000	1	109.1120	0.000	1	106.8875	9.897	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]2S[5])(N[5]C[5]H)(COO)2	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2S[5])(N[5]C[5]H)(COO)2{1|C<4>,1|N<2>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H){1|H<1>,1|S<2>,2|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	110.0065	0.774	4	110.0065	0.599	4	110.0065	0.599	4	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2{1|C<4>,1|H<1>,1|N<3>,3|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5,6]N[5]C)(OC)(O)	111.2013	2.583	4	110.7420	5.439	8	110.7420	5.439	8	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(COO)2{2|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6]N[5]C)(OC)(O)	110.2827	2.336	4	110.7420	5.439	8	110.7420	5.439	8	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:C[6a]-3:N[5]-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO)	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H)	C(C[5]C[6a]C[5]N[5])(OC)(O)	C[5](C[5]C[5,5]HH)(C[6a]C[6a]2)(N[5]C[5,5]H)(COO){2|H<1>,2|N<3>,4|C<3>}	N[5](C[5,5]C[5,5]N[5]H)(C[5]C[6a]C[5]C)(H){2|H<1>,6|C<3>}	C(C[5]C[6a]C[5]N[5])(OC)(O)	107.8960	0.200	4	107.8960	0.040	4	107.8960	0.040	4	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5,5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]H)(N[5]C[5,5]H)(COO)2	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]H)(N[5]C[5,5]H)(COO)2{5|C<3>}	N[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]CC)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.3907	2.295	4	110.3907	5.267	4	110.3907	5.267	4	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2{1|H<1>,1|N<3>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H){1|H<1>,1|N<3>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	109.0440	0.840	2	108.9618	5.705	6	108.9618	5.705	6	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6]C[6a]H)(N[5]C[5,6]H)(COO)2{2|H<1>,4|C<3>}	N[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	108.9207	3.044	4	108.9618	5.705	6	108.9618	5.705	6	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]CH)(N[5]C[5]H)(COO)2{1|H<1>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H){1|C<4>,1|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	108.4210	0.315	2	108.4210	0.099	2	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){2|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.7365	0.431	2	109.7365	0.185	2	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CH)(N[5]C[5]H)(COO)2{2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	109.0517	3.095	6	109.0517	9.576	6	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2{1|H<1>,3|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	108.9477	1.210	4	109.3211	4.550	8	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(COO)2{2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.6945	2.963	4	109.3211	4.550	8	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2{1|C<3>,1|C<4>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<3>,1|N<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.6940	2.113	2	109.6940	4.464	2	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2{1|C<4>,2|C<3>,3|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.0465	3.473	2	109.0465	12.059	2	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(COO)2{2|H<1>,4|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.3525	4.931	2	110.3525	24.311	2	109.3075	5.470	24	109.5252	4.889	50	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]C)(N[5]C[5]S)(COO)2{1|C<4>,2|H<1>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|N<3>,2|C<4>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	111.4710	1.044	2	111.4710	1.089	2	110.9574	3.245	14	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(COO)2{1|H<1>,2|C<4>,3|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|H<1>,1|N<3>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	111.7085	2.263	2	111.7085	5.123	2	110.9574	3.245	14	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]O[5]O)(N[5]C[5]S)(COO)2{1|H<1>,2|C<3>,2|C<4>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,2|O<2>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	112.0610	2.943	2	112.0610	8.661	2	110.9574	3.245	14	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]O[5])(N[5]C[5]S)(COO)2{1|C<4>,3|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|O<2>,2|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	111.3290	1.992	4	111.3290	3.970	4	110.9574	3.245	14	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5]2N[5])(N[5]C[5]S)(COO)2{1|C<3>,1|S<4>,2|C<4>,5|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5,5]CC)(SC[6a]OO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]C)(OC)(O)	109.4018	0.601	4	109.4018	0.361	4	110.9574	3.245	14	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5,6]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5]S)(COO)2{1|C<3>,2|C<4>,2|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5,6]N[5]C)(OC)(O)	111.7315	3.705	2	111.7315	13.724	2	111.7315	13.724	2	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CO)(N[5]C[5]S)(COO)2{1|C<3>,3|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(SC[6a]OO){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	112.2430	3.381	2	112.2430	11.434	2	112.2860	4.232	8	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2{1|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SCOO){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	112.0945	1.326	2	112.0945	1.758	2	112.2860	4.232	8	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]O[5]H)(N[5]C[5]S)(COO)2{1|H<1>,3|C<3>}	N[5](C[5]C[6a]O[5]H)(C[5]C[5]CC)(SC[6a]OO){1|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	112.4032	2.331	4	112.4032	5.434	4	112.2860	4.232	8	111.4648	4.117	24	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:3:4:	3:4:2:	4:3:1:	C[5]-4:N[5]-3:C-3:C-4:	C[6a]-3:C[5]-4:N[5]-2:	C[5]-4:C[6a]-3:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH)	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5])	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CC[6a]O)(CCHH){5|C<3>}	N[5](C[6a]C[6a]2)(C[5]C[5]CC)(N[5]C[5]){3|H<1>,4|C<3>}	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(O)	105.9790	1.129	2	105.9790	1.274	2	105.9790	1.274	2	105.9790	1.274	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	3:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5,6a]-3:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(H){2|C<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.3160	0.000	1	109.3160	0.000	1	109.3160	0.000	1	109.3160	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:3:4:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-3:S-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO)	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]N[5])(N[5]C[5]S)(CH3)(COO){1|H<1>,1|N<3>,1|O<1>,1|S<1>,2|C<3>}	N[5](C[5]C[5,5]CC)(C[5]N[5]S)(SC[6a]OO){1|H<1>,2|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	107.9010	0.000	1	107.9010	0.000	1	107.9010	0.000	1	107.9010	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[3,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H)	C(C[5]C[3,5]N[5]C)(OC)(O)	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>}	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H){1|C<4>,3|C<3>}	C(C[5]C[3,5]N[5]C)(OC)(O)	106.8830	0.000	1	106.8830	0.000	1	106.3785	0.509	2	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[3,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO)	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]N[3,5]C[6a]C[3])(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	N[5](C[5]N[3,5]C[6a]H)(C[5]C[3,5]CC)(H){1|C<4>,3|C<3>}	C(C[5]C[3,5]N[5]C)(OC)(O)	105.8740	0.000	1	105.8740	0.000	1	106.3785	0.509	2	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H)	C(C[5]C[5,5]N[5]C)(OC)(O)	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>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	107.1837	0.868	3	107.1837	0.754	3	109.6857	8.183	6	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]CC)(H)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[5a]H)(C[5]C[5,5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	111.8240	1.027	2	111.8240	1.054	2	109.6857	8.183	6	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5](C[5]C[5,5]CC)(C[5]C[5]CH)(H){1|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	112.9150	0.000	1	112.9150	0.000	1	109.6857	8.183	6	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[5,6]2H)(N[5]C[5]H)(CH3)(COO){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){1|C<4>,2|H<1>,3|C<3>}	C(C[5]C[5,6]N[5]C)(OC)(O)	115.4740	0.000	1	115.4740	0.000	1	111.0135	39.792	2	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5,6]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H)	C(C[5]C[5,6]N[5]C)(OC)(O)	C[5](C[5,6]C[6,6a]C[5,6]H)(N[5]C[5]H)(CH3)(COO){2|H<1>,4|C<3>}	N[5](C[5]C[5,6]C[6a]H)(C[5]C[5,6]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5,6]N[5]C)(OC)(O)	106.5530	0.000	1	106.5530	0.000	1	111.0135	39.792	2	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5,5]C[6a]H)(N[5]C[5]H)(CF3)(COO){1|H<1>,5|C<3>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CC)(H){1|H<1>,5|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	109.6280	0.000	1	109.6280	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<2>,1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	110.9673	2.776	3	110.7412	4.105	5	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]CH)(H){1|C<3>,1|H<1>,2|C<2>}	C(C[5]C[5]N[5]C)(OC)(O)	110.4020	0.792	2	110.7412	4.105	5	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|H<1>,2|C<4>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	107.8500	0.000	1	107.8500	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H){4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.3540	0.000	1	110.3540	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<2>,1|C<3>,2|H<1>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|C<2>,1|C<3>,1|N<2>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.0590	0.000	1	109.0590	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<3>,1|S<2>,2|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(H){1|C<3>,1|S<2>,2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.6120	0.000	1	109.6120	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CH3)(COO){1|C<2>,1|H<1>,2|C<3>}	N[5](C[5]C[6a]C[5]H)(C[5]C[5]CC)(H){1|C<2>,2|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	108.9780	0.000	1	108.9780	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	N[5](C[5]C[4]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[4]C[5]H)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	108.3570	0.000	1	108.3570	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO)	N[5](C[5]C[4]C[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	N[5](C[5]C[4]C[5]H)(C[5]C[5]CC)(H){1|C<3>,1|C<4>,2|N<3>,3|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	109.8200	0.000	1	109.8200	0.000	1	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO)	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]N[5]CH)(N[5]C[5]H)(CH3)(COO){1|H<1>,2|C<3>}	N[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	111.1300	0.000	2	111.1300	0.000	2	109.9749	2.244	15	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:S[5]-4:H-1:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO)	N[5](C[5]C[5]CC)(S[5]O[5]OO)(H)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO){2|O<1>}	N[5](C[5]C[5]CC)(S[5]O[5]OO)(H){2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	110.5250	0.324	2	110.5250	0.105	2	110.5250	0.105	2	109.7619	5.409	27	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:1:	4:3:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(CCH)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H)	C(C[5]C[5,5]N[5]C)(CC[6a]H)(H)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CH3)(CCH){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(H){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]C)(CC[6a]H)(H)	111.4380	0.000	1	111.4380	0.000	1	111.4380	0.000	1	111.4380	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:2:	4:4:3:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:S-4:N[5]-2:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC)	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5])	C(C[5]C[5]N[5]C)(CH3)(CHH)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CH3)(CCC){1|C<3>}	N[5](C[5]C[5]CC)(SC[6a]OO)(N[5]C[5]){1|C<3>,2|H<1>}	C(C[5]C[5]N[5]C)(CH3)(CHH)	110.8720	0.000	1	110.8720	0.000	1	110.8720	0.000	1	110.8720	0.000	1	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:1:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:H-1:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO)	C(C[5]C[5]N[5]C)(H)(O)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CH3)(CHO){1|C<4>,1|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SC[6a]OO){2|H<1>}	C(C[5]C[5]N[5]C)(H)(O)	112.0640	0.158	2	112.0640	0.025	2	112.0640	0.025	2	112.0640	0.025	2	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[3,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO)	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO)	C(C[5]C[3,5]N[5]C)(OC)(O)	C[5](C[3,5]C[3,5]C[3]H)(N[5]C[5]S)(CF3)(COO){1|C<3>,4|H<1>}	N[5](C[5]C[3,5]CC)(C[5]C[3,5]HH)(SC[6a]OO){1|C<3>,1|C<4>,1|H<1>}	C(C[5]C[3,5]N[5]C)(OC)(O)	114.4980	0.000	1	114.4980	0.000	1	114.4980	0.000	1	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[4,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO)	N[5](C[5]C[4,5]CC)(C[5]C[4,5]HH)(CC[6a]HH)	C(C[5]C[4,5]N[5]C)(OC)(O)	C[5](C[4,5]C[4,5]O[4]C)(N[5]C[5]C)(CHHO)(COO){1|C<3>,3|H<1>}	N[5](C[5]C[4,5]CC)(C[5]C[4,5]HH)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	C(C[5]C[4,5]N[5]C)(OC)(O)	110.2290	0.000	1	110.2290	0.000	1	110.2290	0.000	1	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	N[5](C[5]C[5,5]CC)(C[5]C[5,5]HH)(CH3){2|C<3>,2|H<1>}	C(C[5]C[5,5]N[5]C)(OC)(O)	110.1280	0.921	2	110.1280	0.848	2	111.0844	4.797	5	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO)	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CC[5a]HH)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CH3)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	N[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]CC)(CC[5a]HH){2|H<1>,4|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	111.1330	0.000	1	111.1330	0.000	1	111.0844	4.797	5	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CH3)	C(C[5]C[5,5]N[5]C)(OC)(O)	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	N[5](C[5]C[5,5]CC)(C[5]C[5]HH)(CH3){1|H<1>,3|C<3>}	C(C[5]C[5,5]N[5]C)(OC)(O)	112.0165	3.843	2	112.0165	14.770	2	111.0844	4.797	5	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3){4|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	108.3770	0.000	1	108.3770	0.000	1	111.2105	16.057	2	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:C-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)	C(C[5]C[5]N[5]C)(OC[6])(O)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){4|H<1>}	N[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH){1|O<2>,3|H<1>}	C(C[5]C[5]N[5]C)(OC[6])(O)	114.0440	0.000	1	114.0440	0.000	1	111.2105	16.057	2	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:S-4:	C[5]-4:O-2:O-1:	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]C[6a]N[5]C)(N[5]C[5]S)(CH3)(COO){2|C<3>,3|H<1>}	N[5](C[5]C[5]CC)(C[5]N[5]HH)(SC[6a]OO){1|H<1>,2|C<3>}	C(C[5]C[5]N[5]C)(OC)(O)	111.4160	0.000	1	111.4160	0.000	1	111.4160	0.000	1	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576
474	542	930	0:SP3_SP2_SP3	C[5]	N[5]	C	4:3:4:3:	4:4:4:	4:2:1:	C[5]-4:N[5]-3:C-4:C-3:	C[5]-4:C[5]-4:Si-4:	C[5]-4:O-2:O-1:	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO)	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SiCOO)	C(C[5]C[5]N[5]C)(OC)(O)	C[5](C[5]O[5]HH)(N[5]C[5]Si)(CH3)(COO){1|C<4>,1|H<1>}	N[5](C[5]C[5]CC)(C[5]O[5]CH)(SiCOO){2|H<1>}	C(C[5]C[5]N[5]C)(OC)(O)	113.3920	0.000	1	113.3920	0.000	1	113.3920	0.000	1	111.5798	5.040	11	111.2330	5.676	409	111.2371	5.582	576