474	474	952	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	S	4:4:2:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:S-4:	C[5,5,6]-4:C[5,6,6]-4:H-1:H-1:	C[5,5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO)	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6,6]N[5,5,6]C[6]2)(H)2	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO){2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6,6]N[5,5,6]C[6]2)(H)2{1|S<4>,4|C<4>,4|H<1>}	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	116.2710	0.000	1	116.2710	0.000	1	116.2710	0.000	1	116.2710	0.000	1	115.7420	0.560	2	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	S	4:4:2:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:S-4:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[5,5,6]-4:C[6a]-3:O-1:O-1:	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO)	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H)	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO){2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	S(C[5,5,6]C[5,6]2O[5,5])(C[6a]C[6a]2)(O)2	115.2130	0.000	1	115.2130	0.000	1	115.2130	0.000	1	115.2130	0.000	1	115.7420	0.560	2	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	S	4:4:4:1:	4:3:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[5,5,6]-4:C[5,6]-3:C[5,5]-4:H-1:	C[5,5]-4:C[6a]-3:O-1:O-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HS)(H)	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H){2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HS)(H){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	117.0980	0.000	1	117.0980	0.000	1	117.0980	0.000	1	117.0980	0.000	1	116.3075	1.250	2	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,5]	C[5,5,6]	S	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:H-1:	C[5,5]-4:C[6a]-3:O-1:O-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]C)(H)	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(SC[6a]OO)(H){2|H<1>,4|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]HS)(C[5,6]C[5,6]C)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	115.5170	0.000	1	115.5170	0.000	1	115.5170	0.000	1	115.5170	0.000	1	116.3075	1.250	2	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,5]	C[5,5]	S	4:3:4:4:	4:3:3:2:	4:4:1:1:	C[5,5]-4:C[5]-3:S[5]-4:S-4:	C[5,5]-4:C[6a]-3:C[5]-3:O[5]-2:	C[5,5]-4:C-4:O-1:O-1:	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCOO)	C[5,5](C[5,5]C[5]S[5]S)(C[6a]C[6a]2)(C[5]N[5]N)(O[5]N[5])	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[6a]N[5])(S[5]N[5]OO)(SCOO){1|N<3>,4|C<3>}	C[5,5](C[5,5]C[5]S[5]S)(C[6a]C[6a]2)(C[5]N[5]N)(O[5]N[5]){2|H<1>,2|O<1>,3|C<3>}	S(C[5,5]C[5,5]C[5]S[5])(CH3)(O)2	118.6840	0.000	1	118.6840	0.000	1	118.6840	0.000	1	118.6840	0.000	1	118.6840	0.000	1	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6,6]	C[5,5,6,6]	S	4:4:4:4:	4:2:2:4:	4:3:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:S-4:	C[5,6,6]-4:O[5,5]-2:O[5,6]-2:C[6]-4:	C[5,6,6]-4:C[6a]-3:O-1:O-1:	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[5,5,6,6](C[5,6,6]C[5,6]C[6]S)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(C[6]C[6]HH)	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5,5,6,6](C[5,6,6]C[5,6]C[6]S)(O[5,5]C[5,5,6])(O[5,6]C[5,6])(C[6]C[6]HH){3|C<4>,7|H<1>}	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	109.3930	0.000	1	109.3930	0.000	1	109.3930	0.000	1	109.3930	0.000	1	109.3930	0.000	1	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6,6]	C[5,6]	S	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,5,6,6]-4:C[5,6]-4:C[6]-4:S-4:	C[5,6,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,6,6]-4:C[6a]-3:O-1:O-1:	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO)	C[5,6](C[5,6,6]C[5,5,6,6]C[6]S)(C[5,5,6]C[5,6]O[5,5]H)(H)2	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	C[5,6,6](C[5,5,6,6]O[5,5]O[5,6]C[6])(C[5,6]C[5,5,6]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5,6](C[5,6,6]C[5,5,6,6]C[6]S)(C[5,5,6]C[5,6]O[5,5]H)(H)2{1|O<2>,3|C<4>,3|H<1>}	S(C[5,6,6]C[5,5,6,6]C[5,6]C[6])(C[6a]C[6a]2)(O)2	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	S	4:3:4:1:	4:4:2:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-3:S-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H)	C[5,5,6](C[5,6]C[5,5,6]FF)(C[5,6]C[5,6]HS)(O[5,5]C[5,5,6])(H)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(SC[6a]OO)(H){2|C<4>,2|F<1>}	C[5,5,6](C[5,6]C[5,5,6]FF)(C[5,6]C[5,6]HS)(O[5,5]C[5,5,6])(H){1|C<3>,1|O<2>,2|C<4>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	113.5310	0.000	1	113.5310	0.000	1	113.5310	0.000	1	113.5310	0.000	1	115.2584	13.420	10	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	S	4:4:4:1:	3:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[5,6,6a]-3:C[5,6]-4:N[5,5]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H)	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HS)(N[5,5]C[5,5,6]C)(H)	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	C[5,5,6](C[5,6,6a]C[5,6,6a]C[6a])(C[5,6]C[5,5,6]HS)(N[5,5]C[5,5,6]C)(H){2|C<3>,2|H<1>,2|O<2>}	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	115.2280	0.000	1	115.2280	0.000	1	115.2280	0.000	1	115.2280	0.000	1	115.2584	13.420	10	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	S	4:4:4:1:	4:2:4:3:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-4:C[6a]-3:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H)	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]HS)(C[6a]C[6a]2)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6,6]HH)(O[5,5]C[5,5,6,6])(C[5,6]C[5,6]HS)(C[6a]C[6a]2){2|C<3>,2|C<4>,5|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	116.5860	0.000	1	116.5860	0.000	1	116.5860	0.000	1	116.5860	0.000	1	115.2584	13.420	10	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	S	4:4:4:1:	4:4:2:2:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[5,5,6]-4:C[5,6]-4:O[5]-2:O[5]-2:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H)	C[5,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HS)(O[5]C[5])2	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,5,6]C[5,5,6]O[5]2)(SC[6a]OO)(H){1|H<1>,2|C<4>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HS)(O[5]C[5])2{3|H<1>,5|C<3>}	S(C[5,6]C[5,5,6]2H)(C[6a]C[6a]2)(O)2	119.0720	0.000	1	119.0720	0.000	1	119.0720	0.000	1	119.0720	0.000	1	115.2584	13.420	10	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	S	4:4:4:1:	4:4:2:4:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:S-4:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H)	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO)	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6,6]HH)(C[5,6]C[5,6]HS)(O[5,5]N[5,5,6])(SC[6a]OO){2|C<4>,2|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	123.6200	0.000	1	123.6200	0.000	1	123.6200	0.000	1	123.6200	0.000	1	115.2584	13.420	10	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	S	4:4:4:1:	4:4:3:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HS)(C[5,6]C[5,6]H)(H)	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HS)(C[5,6]C[5,6]H)(H){1|S<4>,3|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	112.6700	0.972	4	112.6700	0.944	4	112.6700	0.944	4	112.6700	0.944	4	115.2584	13.420	10	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	S	4:4:4:3:	4:4:3:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CS)(C[5,6]C[5,6]N)(H)	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO){1|C<4>,1|N<2>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CS)(C[5,6]C[5,6]N)(H){5|H<1>}	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	113.8670	0.000	1	113.8670	0.000	1	113.8670	0.000	1	113.8670	0.000	1	115.2584	13.420	10	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	3:4:4:4:	4:4:3:1:	4:3:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[6]-4:N[5]-3:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5,6](C[5,6]C[6,6a]C[5]S)(C[6]C[6]HH)(N[5]C[5]S)(H)	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<3>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[6,6a]C[5]S)(C[6]C[6]HH)(N[5]C[5]S)(H){2|C<3>,6|H<1>}	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	108.2820	0.751	2	108.2820	0.564	2	108.2820	0.564	2	108.2820	0.564	2	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:3:4:	4:3:4:4:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[5,6]-4:C[6a]-3:C[6]-4:N[5]-4:	C[5,6]-4:C-4:O-1:O-1:	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO)	C[5,6](C[5,6]C[5]C[6]S)(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]CH)	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO){2|C<3>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]S)(C[6a]C[6a]2)(C[6]C[6]HH)(N[5]C[5]CH){1|C<4>,3|C<3>,8|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	114.8060	0.000	1	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[5,6]-4:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]S)(C[5,6]C[5]S[6]2)(C[6]C[6]HO)(H)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,2|S<2>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]S)(C[5,6]C[5]S[6]2)(C[6]C[6]HO)(H){1|C<3>,3|C<4>,6|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	107.6410	0.000	1	107.6410	0.000	1	107.6410	0.000	1	110.2243	5.857	3	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]HO)(H)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,6|H<1>}	C[5,6](C[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]HO)(H){1|C<3>,1|O<2>,6|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	111.5160	1.305	2	111.5160	1.704	2	111.5160	1.704	2	110.2243	5.857	3	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:4:1:	3:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	N[5,5,6]-3:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H)	C[5,6](N[5,5,6]C[5,6,6]O[5,5])(C[5,6]C[5,5,6]HS)(H)2	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]S)(C[5,6]N[5,5,6]HH)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[5,6](N[5,5,6]C[5,6,6]O[5,5])(C[5,6]C[5,5,6]HS)(H)2{1|S<4>,3|C<4>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	111.2870	0.000	1	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[5,5,6,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H)	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HS)(H)2	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]C[6a])(C[5,6]C[5,5,6,6]HH)(SC[6a]OO)(H){2|C<3>,2|C<4>,2|H<1>}	C[5,6](C[5,5,6,6]C[5,6,6]O[5,5]C[6])(C[5,6]C[5,5,6]HS)(H)2{1|C<3>,1|H<1>,5|C<4>}	S(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(O)2	108.8800	0.000	1	108.8800	0.000	1	108.8800	0.000	1	108.8800	0.000	1	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:4:1:	4:4:4:1:	4:4:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[5,5,6]-4:C[5,6]-4:S-4:H-1:	C[5,6]-4:C-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H)	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(SCOO)(H){1|C<3>,4|H<1>}	S(C[5,6]C[5,5,6]C[5,6]H)(CClHH)(O)2	113.2615	2.810	4	113.2615	7.897	4	113.2615	7.897	4	113.2615	7.897	4	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:4:3:	4:4:1:1:	4:3:1:1:	C[5,5,6]-4:C[5,6]-4:S-4:C-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CS)(H)2	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(SC[6a]OO)(COO){1|C<4>,1|N<2>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CS)(H)2{1|C<3>,5|H<1>}	S(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(O)2	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	108.8130	0.000	1	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5,6]	S	4:4:4:4:	4:4:2:2:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:S-4:	C[5,6]-4:C[6]-4:O[5]-2:O-2:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO)	C[5,6](C[5,6]C[5]C[6]S)(C[6]C[6]HH)(O[5]C[5])(OH)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]S)(C[6]C[6]HH)(O[5]C[5])(OH){4|C<4>,5|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	109.3250	0.000	1	109.3250	0.000	1	109.3250	0.000	1	109.3250	0.000	1	110.9567	7.664	14	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5]	S	3:4:4:4:	4:4:1:1:	4:3:1:1:	C[6,6a]-3:C[5,6]-4:C[5]-4:S-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO)	C[5](C[5,6]C[6,6a]C[5,6]S)(C[5]N[5]HH)(H)2	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]H)(C[5]C[5]HH)(SC[6a]OO){1|C<4>,1|S<3>,2|C<3>,5|H<1>}	C[5](C[5,6]C[6,6a]C[5,6]S)(C[5]N[5]HH)(H)2{1|C<4>,1|H<1>,1|S<3>,2|C<3>}	S(C[5,6]C[6,6a]C[5,6]C[5])(C[6a]C[6a]2)(O)2	106.5165	0.394	2	106.5165	0.155	2	106.5165	0.155	2	106.5165	0.155	2	108.0554	3.259	7	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5]	S	4:4:3:4:	4:4:1:1:	4:4:1:1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-4:O-1:O-1:	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO)	C[5](C[5,6]C[5,6]C[6]S)(C[5]N[5]HH)(H)2	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	C[5,6](C[5,6]C[6a]C[6]N[5])(C[5]C[5]HH)(C[6]C[6]H)(SCOO){2|C<3>,2|C<4>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]S)(C[5]N[5]HH)(H)2{2|C<3>,2|C<4>,2|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(CCHH)(O)2	108.4020	0.000	1	108.4020	0.000	1	108.4020	0.000	1	108.4020	0.000	1	108.0554	3.259	7	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5]	S	4:4:3:4:	4:4:2:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[5,6]-4:C[5]-4:O-2:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5]HH)(OH)(H)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,6|H<1>}	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5]HH)(OH)(H){1|C<3>,1|C<4>,4|H<1>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	108.5140	3.520	2	108.5140	12.390	2	108.5140	12.390	2	108.5140	12.390	2	108.0554	3.259	7	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5]	S	4:4:3:4:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-3:S-4:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H)	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[5,6]C[6]H)(C[5]C[5]CH)(C[6]C[6]H)(SC[6a]OO){1|C<4>,1|O<2>,2|S<2>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	108.7560	0.000	1	108.7560	0.000	1	108.7560	0.000	1	108.7560	0.000	1	108.0554	3.259	7	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5,6]	C[5]	S	4:4:4:4:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:C[6]-4:S-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-1:O-1:	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO)	C[5](C[5,6]C[5,6]C[6]S)(C[5]O[5]CH)(H)2	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]CH)(SC[6a]OO){2|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]S)(C[5]O[5]CH)(H)2{1|H<1>,1|O<2>,3|C<4>}	S(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(O)2	109.1690	0.000	1	109.1690	0.000	1	109.1690	0.000	1	109.1690	0.000	1	108.0554	3.259	7	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,5,6]	S	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:N[6]-3:O-1:O-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H)	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]HS)(H)	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H){1|O<2>,3|C<3>,4|C<4>,5|H<1>}	C[5,5,6](C[5,5,6]C[5,6]C[6]O[5])(C[5,6]C[5]C[6]C)(C[5]C[5,5,6]HS)(H){1|C<3>,1|O<1>,1|O<2>,3|C<4>,3|H<1>}	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	108.6880	0.000	1	108.6880	0.000	1	108.6880	0.000	1	108.6880	0.000	1	110.8000	8.921	2	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,5,6]	S	4:4:4:1:	4:4:4:4:	4:3:1:1:	C[5,5,6]-4:C[5,5,6]-4:S-4:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C[5]-4:	C[5]-4:N[6]-3:O-1:O-1:	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H)	C[5,5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]HH)(C[5]C[5,5,6]HS)(C[5]C[5]HH)	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	C[5](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,5,6]C[5,6]2C[5])(SN[6]OO)(H){1|O<2>,3|C<3>,4|C<4>,5|H<1>}	C[5,5,6](C[5,6]C[5,5,6]C[6]H)(C[5,6]C[5,6]HH)(C[5]C[5,5,6]HS)(C[5]C[5]HH){2|C<3>,2|C<4>,2|O<2>,3|H<1>}	S(C[5]C[5,5,6]2H)(N[6]C[6]2)(O)2	112.9120	0.000	1	112.9120	0.000	1	112.9120	0.000	1	112.9120	0.000	1	110.8000	8.921	2	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,6]	S	3:4:4:1:	4:4:3:1:	4:3:1:1:	C[5,5a]-3:C[5,6]-4:S-4:H-1:	C[5,6]-4:C[5]-4:N[6]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H)	C[5,6](C[5,6]C[5,5a]C[6]H)(C[5]C[5,5a]HS)(N[6]C[6]C)(H)	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[5,6]C[5,6]N[6]H)(SC[6a]OO)(H){1|H<1>,1|N<3>,2|C<3>,3|C<4>}	C[5,6](C[5,6]C[5,5a]C[6]H)(C[5]C[5,5a]HS)(N[6]C[6]C)(H){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	S(C[5]C[5,5a]C[5,6]H)(C[6a]C[6a]2)(O)2	113.6360	0.000	1	113.6360	0.000	1	113.6360	0.000	1	113.6360	0.000	1	115.3627	15.962	6	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,6]	S	4:3:4:1:	4:4:2:2:	4:3:1:1:	C[5,6]-4:C[5]-3:S-4:H-1:	C[5,6]-4:C[5]-4:O[6]-2:O-2:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(SC[6a]OO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HS)(O[6]C[6])(OC)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(SC[6a]OO)(H){2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HS)(O[6]C[6])(OC){1|C<4>,6|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	119.2300	0.000	1	119.2300	0.000	1	119.2300	0.000	1	119.2300	0.000	1	115.3627	15.962	6	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,6]	S	4:4:4:1:	3:3:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HS)(H)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(C[5]C[5]HS)(H){1|C<4>,1|S<4>,2|C<3>,6|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	110.8790	0.000	1	110.8790	0.000	1	110.8790	0.000	1	114.5510	26.967	2	115.3627	15.962	6	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,6]	S	4:4:4:1:	3:3:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	N[5,6]-3:C[6]-3:C[5]-4:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H)	C[5,6](N[5,6]C[5,5]C[6])(C[6]C[5]C[6])(C[5]C[5]HS)(H)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H){2|C<4>,3|C<3>}	C[5,6](N[5,6]C[5,5]C[6])(C[6]C[5]C[6])(C[5]C[5]HS)(H){1|C<4>,4|C<3>,6|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	118.2230	0.000	1	118.2230	0.000	1	118.2230	0.000	1	114.5510	26.967	2	115.3627	15.962	6	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,6]	S	4:4:4:1:	4:3:2:2:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[5]-4:C[6]-3:O[5]-2:O[6]-2:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H)	C[5,6](C[5]C[5]HS)(C[6]C[6]O)(O[5]C[5])(O[6]C[6])	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H){1|H<1>,1|O<1>,3|C<4>}	C[5,6](C[5]C[5]HS)(C[6]C[6]O)(O[5]C[5])(O[6]C[6]){3|C<4>,6|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	119.1940	0.000	1	119.1940	0.000	1	119.1940	0.000	1	119.1940	0.000	1	115.3627	15.962	6	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5,6]	S	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HS)(C[6]C[6]HH)(H)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H){3|C<4>,3|H<1>}	C[5,6](C[5,6]C[6]N[5]H)(C[5]C[5]HS)(C[6]C[6]HH)(H){4|C<4>,4|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	111.0140	0.000	1	111.0140	0.000	1	111.0140	0.000	1	111.0140	0.000	1	115.3627	15.962	6	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	3:4:4:1:	4:3:4:2:	4:4:1:1:	C[5,6a]-3:C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[5]-4:C-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H)	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH)	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CO)(SCOO)(H){1|C<4>,3|C<3>}	C[5](C[5]C[5,6a]HS)(C[5]C[5,6a]C)(CH3)(OH){2|C<3>}	S(C[5]C[5,6a]C[5]H)(CH3)(O)2	115.9360	0.000	1	115.9360	0.000	1	115.9360	0.000	1	115.9360	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	3:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-3:C[5]-4:S-4:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(CHHS)(H)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]N[5,6]C[6])(C[5]C[5,5]CH)(SC[6a]OO)(H){2|C<3>,3|C<4>}	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(CHHS)(H){1|C<4>,1|O<1>,4|C<3>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	109.5340	0.000	1	109.5340	0.000	1	109.5340	0.000	1	109.5340	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:S-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(SC[6a]OO)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]HS)(H)2	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(SC[6a]OO)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]O[5]HS)(H)2{2|C<4>,2|H<1>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	110.5860	0.000	1	110.5860	0.000	1	110.5860	0.000	1	110.5345	0.005	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:2:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:O[5]-2:S-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6]C)(C[5]O[5]HS)(H)2	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(SC[6a]OO)(H){1|C<3>,2|C<4>}	C[5](C[5,6]N[5,6]C[6]C)(C[5]O[5]HS)(H)2{1|C<4>,1|O<1>,1|O<2>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	110.4830	0.000	1	110.4830	0.000	1	110.4830	0.000	1	110.5345	0.005	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	3:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5,6a]-3:C[5]-4:C-2:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(CN)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]H)(SC[6a]OO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(CN)(H){2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	113.8333	18.373	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	3:4:2:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(O[5]C[5])(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]O)(SC[6a]OO)(H){2|C<3>,2|C<4>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(O[5]C[5])(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	116.2950	0.622	2	116.2950	0.387	2	116.2950	0.387	2	113.8333	18.373	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:F-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)(F)	C[5](C[6a]C[6a]2)(C[5]C[5]FS)(C[5]N[5]CH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]H)(SC[6a]OO)(F){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]FS)(C[5]N[5]CH)(H){1|O<1>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2F)(O)2	118.4190	0.000	1	118.4190	0.000	1	118.4190	0.000	1	115.0438	5.220	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HS)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SC[6a]OO)(H){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HS)(H){1|O<1>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.6385	0.022	2	113.6385	0.000	2	113.9187	0.236	3	115.0438	5.220	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(C[5]N[5]CH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(SC[6a]OO)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(C[5]N[5]CH)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	114.4790	0.000	1	114.4790	0.000	1	113.9187	0.236	3	115.0438	5.220	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	3:4:4:1:	4:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SCOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HS)(H)	S(C[5]C[5]2H)(CH3)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(SCOO)(H){2|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HS)(H){1|O<1>,2|C<3>,4|H<1>}	S(C[5]C[5]2H)(CH3)(O)2	111.2410	0.293	2	111.2410	0.086	2	111.2410	0.086	2	111.2410	0.086	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:2:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(O[5]C[5])(CCHH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]O[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){2|C<4>}	C[5](C[5]C[5]HS)(O[5]C[5])(CCHH)(H){1|O<1>,2|C<4>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.8200	0.000	1	111.8200	0.000	1	111.8200	0.000	1	111.8200	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]C[5]O)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(SC[6a]OO)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]HS)(C[5]C[5]O)(H)2{1|Si<4>,1|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.5910	0.000	1	110.5910	0.000	1	110.5910	0.000	1	110.5910	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-3:O-1:O-1:	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2	S(C[5]C[5]2H)(NC[6a]C)(O)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(SNOO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2{1|C<3>,2|H<1>}	S(C[5]C[5]2H)(NC[6a]C)(O)2	110.3540	0.000	1	110.3540	0.000	1	110.3540	0.000	1	109.2752	0.572	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HS)(H)2	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]N[5]HS)(H)2{1|C<3>,2|H<1>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	109.0450	0.250	2	109.0450	0.063	2	108.9157	0.082	3	109.2752	0.572	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:1:1:	4:3:1:1:	C[5]-4:N[5]-3:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HS)(H)2	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(SC[6a]OO)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HS)(H)2{1|H<1>,2|C<3>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	108.6570	0.000	1	108.6570	0.000	1	108.9157	0.082	3	109.2752	0.572	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:N[5]-3:S-4:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HS)(OC)(H)	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(SC[6a]OO)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HS)(OC)(H){1|C<4>,1|O<1>}	S(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(O)2	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	112.1390	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:2:2:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:O-2:O-2:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]OO)(C[5]C[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HS)(OC)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]OO)(C[5]C[5]H)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HS)(OC)2{2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	120.0290	0.000	1	120.0290	0.000	1	120.0290	0.000	1	120.0290	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(SC[6a]OO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCCH)(H){1|O<1>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.8810	0.000	1	110.8810	0.000	1	111.1674	5.376	5	111.1674	5.376	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CH3)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CH3)(H){1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.6690	0.000	1	110.6690	0.000	1	111.1674	5.376	5	111.1674	5.376	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHHO)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHHO)(H){1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	114.0400	0.000	1	114.0400	0.000	1	111.1674	5.376	5	111.1674	5.376	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHOO)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5]C[5]HS)(C[5]N[5]CH)(CHOO)(H){1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	112.4410	0.000	1	112.4410	0.000	1	111.1674	5.376	5	111.1674	5.376	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CH3)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(SC[6a]OO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]HS)(C[5]N[5]HH)(CH3)(H){1|C<4>,1|O<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	107.8060	0.000	1	107.8060	0.000	1	111.1674	5.376	5	111.1674	5.376	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:3:4:1:	4:4:4:4:	4:3:1:1:	C[5]-4:C[5]-3:S-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6]-3:O-1:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]O)(SC[6]OO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HS)(CCHH)(CH3){1|O<1>,2|H<1>}	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	117.4850	0.000	1	117.4850	0.000	1	117.4850	0.000	1	117.4850	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:2:1:	3:4:2:1:	4:3:1:1:	C[5]-4:S-4:N[5]-2:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(SC[6a]OO)(N[5]C[5])(H)	C[5](C[6a]C[6a]2)(C[5]N[5]HS)(O[5]C[5])(H)	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[6a]O[5]H)(SC[6a]OO)(N[5]C[5])(H){1|S<2>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]N[5]HS)(O[5]C[5])(H){1|S<2>,2|C<3>,2|H<1>}	S(C[5]C[5]N[5]H)(C[6a]C[6a]2)(O)2	110.0120	0.000	1	110.0120	0.000	1	110.0120	0.000	1	110.0120	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:2:1:	4:4:1:1:	4:3:1:1:	C[5]-4:S-4:O[5]-2:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[5]HH)(SC[6a]OO)(O[5]C[5])(H)	C[5](C[5]C[5]CH)(C[5]O[5]HS)(H)2	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HH)(SC[6a]OO)(O[5]C[5])(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]O[5]HS)(H)2{1|C<4>,1|H<1>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	110.2980	0.000	1	110.2980	0.000	1	110.2980	0.000	1	110.2980	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:S-4:O[5]-2:H-1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	113.7500	0.000	1	112.7765	1.895	2	112.7765	1.895	2	112.7765	1.895	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:2:1:	4:4:4:1:	4:3:1:1:	C[5]-4:S-4:O[5]-2:H-1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|H<1>,2|C<3>}	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){3|C<3>}	S(C[5]C[5]O[5]H)(C[6a]C[6a]2)(O)2	111.8030	0.000	1	112.7765	1.895	2	112.7765	1.895	2	112.7765	1.895	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,5a]-3:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]HS)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H){1|S<2>,3|C<3>}	C[5](C[5,5a]C[5,5a]C[5a])(C[6a]C[6a]2)(C[5]C[5]HS)(H){1|S<2>,3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	114.5950	0.000	1	114.5950	0.000	1	114.5950	0.000	1	110.7542	4.946	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HS)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H){1|H<1>,2|C<4>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HS)(H){1|C<4>,4|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.4800	0.000	1	110.4800	0.000	1	110.0823	0.174	3	110.7542	4.946	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HS)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HS)(H){4|C<3>,5|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.1180	0.000	1	110.1180	0.000	1	110.0823	0.174	3	110.7542	4.946	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]C[5]HS)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H){4|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]C[5]HS)(H){4|H<1>,5|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	109.6490	0.000	1	109.6490	0.000	1	110.0823	0.174	3	110.7542	4.946	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:3:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	N[5]-3:C[6a]-3:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HS)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){3|C<3>}	C[5](N[5]C[6a]O[5])(C[6a]C[6a]2)(C[5]C[5]HS)(H){1|S<4>,3|H<1>,4|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	108.9290	0.000	1	108.9290	0.000	1	108.9290	0.000	1	110.7542	4.946	5	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,5a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H)	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]HH)(SC[6a]OO)(H){1|S<2>,3|C<3>}	C[5](C[5,5a]C[5,5a]S[5a])(C[5]C[5]HS)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	109.1300	0.000	1	109.1300	0.000	1	109.1300	0.000	1	111.8811	3.033	7	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(H)2{1|Br<1>,1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.4310	0.000	1	112.1875	1.145	2	112.1875	1.145	2	111.8811	3.033	7	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]HH)(SC[6a]OO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(H)2{2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	112.9440	0.000	1	112.1875	1.145	2	112.1875	1.145	2	111.8811	3.033	7	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	N[5,6]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HS)(H)2{1|C<3>,1|C<4>,1|S<4>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	112.9390	0.000	1	112.9390	0.000	1	112.9390	0.000	1	111.8811	3.033	7	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[5](N[5]C[5,5]C)(C[5]C[5]HS)(H)2{1|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	112.2413	1.973	3	112.2413	3.894	3	112.2413	3.894	3	111.8811	3.033	7	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:1:1:	4:3:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[6]-3:O-1:O-1:	C[5](C[5]C[5,6a]HH)2(SN[6]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(H)2	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	C[5](C[5]C[5,6a]HH)2(SN[6]OO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(H)2{2|C<3>,3|H<1>}	S(C[5]C[5]2H)(N[6]C[6]2)(O)2	113.6765	1.705	2	113.6765	2.906	2	113.6765	2.906	2	113.6765	2.906	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:2:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(O[5]C[5])(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(O[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	114.7823	2.488	3	114.7823	6.188	3	114.7823	6.188	3	114.7823	6.188	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H)	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H){2|C<3>,4|H<1>}	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	109.7030	0.000	1	109.7030	0.000	1	109.7030	0.000	1	110.9779	1.098	9	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H){1|O<1>,1|O<2>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.1460	0.000	1	111.7598	0.316	5	111.1372	0.993	8	110.9779	1.098	9	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]C)(H){1|O<1>,2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.9133	0.515	4	111.7598	0.316	5	111.1372	0.993	8	110.9779	1.098	9	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]H)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]H)(H){1|S<4>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.2060	0.000	1	110.2060	0.000	1	111.1372	0.993	8	110.9779	1.098	9	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H){1|H<1>,1|S<4>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(H){1|N<3>,3|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	109.5450	0.000	1	109.5450	0.000	1	111.1372	0.993	8	110.9779	1.098	9	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]C)(H){2|C<3>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.5480	0.000	1	110.5480	0.000	1	111.1372	0.993	8	110.9779	1.098	9	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6a]-3:C[5]-4:C[6]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(C[6]C[6]2H)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]C[6]H)(SC[6a]OO)(H){1|H<1>,2|C<4>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HS)(C[6]C[6]2H)(H){2|C<4>,3|C<3>,6|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.3200	0.000	1	111.3200	0.000	1	111.3200	0.000	1	111.3907	3.896	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:N[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]CH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]O[5]CH)(H){1|C<4>,1|S<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	109.4530	0.000	1	109.4530	0.000	1	109.4530	0.000	1	111.3907	3.896	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	N[5a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HS)(C[5]N[5]CH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5a]C[5]H)(SC[6a]OO)(H){1|H<1>,1|S<4>,5|C<3>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HS)(C[5]N[5]CH)(H){1|S<4>,2|C<3>,2|H<1>,2|N<2>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.3990	0.000	1	113.3990	0.000	1	113.3990	0.000	1	111.3907	3.896	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H)	C[5](C[5]C[5]HS)(O[5]N[5])(H)2	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[5a]OO)(H){1|C<4>,2|C<3>}	C[5](C[5]C[5]HS)(O[5]N[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[5a]N[5a]2)(C[5]C[5]2H)(O)2	113.1650	0.000	1	113.1650	0.000	1	113.1650	0.000	1	113.4180	0.128	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:2:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(O[5]N[5])(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[5](C[5]C[5]HS)(O[5]N[5])(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.6710	0.000	1	113.6710	0.000	1	113.6710	0.000	1	113.4180	0.128	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]N[5]O)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|O<1>,2|C<3>}	C[5](C[5]C[5]HS)(C[5]N[5]O)(H)2{1|C<3>,1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	108.5128	0.969	4	108.5128	0.939	4	108.5128	0.939	4	109.1722	1.610	6	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(N[5]C[5]H)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HS)(N[5]C[5]H)(H)2{2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.4030	0.000	1	110.4030	0.000	1	110.4910	0.015	2	109.1722	1.610	6	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(N[5]C[5]C)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HS)(N[5]C[5]C)(H)2{4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.5790	0.000	1	110.5790	0.000	1	110.4910	0.015	2	109.1722	1.610	6	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:3:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5,6]HS)(N[5]C[5,6]C)(H)2	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(SC[6a]OO)(H){3|C<4>,3|H<1>}	C[5](C[5]C[5,6]HS)(N[5]C[5,6]C)(H)2{2|C<4>,2|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	112.3230	0.000	1	112.3230	0.000	1	112.3230	0.000	1	112.3230	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:3:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){1|C<3>,1|S<4>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	114.1900	0.000	1	114.1900	0.000	1	114.1900	0.000	1	114.1900	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[4,5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-3:C[6a]-3:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5]C[4,5]HS)(C[5]C[4,5]C)(C[6a]C[6a]2)(H)	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[4,5]C[4,5]C[4]H)(C[5]C[6a]C[5]H)(SC[6a]OO)(H){1|C<4>,1|H<1>,1|S<4>,3|C<3>}	C[5](C[5]C[4,5]HS)(C[5]C[4,5]C)(C[6a]C[6a]2)(H){2|C<3>,2|C<4>,3|H<1>}	S(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(O)2	109.3760	0.000	1	109.3760	0.000	1	109.3760	0.000	1	114.3730	49.940	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:3:3:1:	4:3:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:N[5]-3:C-3:H-1:	C[5]-4:C[6]-3:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H)	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HS)(N[5]C[5]H)(COO)(H){2|C<3>,2|H<1>}	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	119.3700	0.000	1	119.3700	0.000	1	119.3700	0.000	1	114.3730	49.940	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[5a]OO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[5a]OO)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2{4|H<1>}	S(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(O)2	114.5905	0.197	2	114.5905	0.039	2	114.5905	0.039	2	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]N[5]HH)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HS)(C[5]N[5]HH)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.2510	0.000	1	113.2510	0.000	1	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2{1|N<3>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	112.7609	1.266	10	112.4390	3.655	14	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2{1|O<2>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.1230	3.627	3	112.4390	3.655	14	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|S<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HS)(H)2{1|S<2>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.1680	0.000	1	112.4390	3.655	14	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]HS)(H)2{4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.6520	0.000	1	113.6520	0.000	1	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HO)(C[5]C[5]HS)(H)2{4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.5063	2.388	3	111.5063	5.702	3	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]C[5]HS)2(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|S<2>,3|H<1>}	C[5](C[5]C[5]HS)2(H)2{4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	107.3330	0.000	1	107.3330	0.000	1	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]C[5]N[6]H)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]N[6]H)(C[5]C[5]HS)(H)2{2|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	109.1124	1.201	8	109.1124	1.442	8	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(H)	C[5](C[5]N[5a]C[5]H)(C[5]C[5]HS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(H){1|N<3>,3|H<1>}	C[5](C[5]N[5a]C[5]H)(C[5]C[5]HS)(H)2{1|C<3>,1|N<2>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.8750	0.000	1	110.8750	0.000	1	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]O[5]CH)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]HS)(C[5]O[5]CH)(H)2{1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	109.6313	1.928	3	109.6313	3.718	3	111.1115	5.339	32	111.3162	5.707	34	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H)	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(H)2	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5]HH)(SC[6a]OO)(H){2|C<4>,3|C<3>}	C[5](C[5,5]C[5,6a]N[5,6]C[5])(C[5]C[5,6]HS)(H)2{1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]N[6a])(O)2	106.7670	0.000	1	106.7670	0.000	1	106.7670	0.000	1	111.3000	41.096	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:1:1:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[5,6]HS)(C[5]O[5]CH)(H)2	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6]O[5]O[6])(C[5]C[5]HH)(SC[6a]OO)(H){1|H<1>,1|O<1>,3|C<4>}	C[5](C[5]C[5,6]HS)(C[5]O[5]CH)(H)2{1|C<3>,1|O<2>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	115.8330	0.000	1	115.8330	0.000	1	115.8330	0.000	1	111.3000	41.096	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:S-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|C<3>,1|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	114.9400	0.000	1	113.3675	4.946	2	113.3675	4.946	2	113.3675	4.946	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:2:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:S-4:O[5]-2:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]HS)(SC[6a]OO)(H){3|C<3>}	C[5](C[5]C[5]HS)(SC[6a]OO)(O[5]N[5])(H){1|H<1>,2|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.7950	0.000	1	113.3675	4.946	2	113.3675	4.946	2	113.3675	4.946	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HS)(CCH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HS)(CCH)(H){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.6460	0.000	1	113.7045	0.007	2	114.3343	1.193	3	114.2070	0.861	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HS)(CCH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HS)(CCH)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.7630	0.000	1	113.7045	0.007	2	114.3343	1.193	3	114.2070	0.861	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HS)(CCH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<4>,2|C<3>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HS)(CCH)(H){1|C<4>,2|C<3>,2|H<1>,2|O<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	115.5940	0.000	1	115.5940	0.000	1	114.3343	1.193	3	114.2070	0.861	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(COO)(H){1|C<3>,1|N<2>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	113.8250	0.000	1	113.8250	0.000	1	113.8250	0.000	1	114.2070	0.861	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:3:1:	4:3:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[6]-3:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(CCO)(H)	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(SC[6]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(CCO)(H){2|H<1>,3|C<3>}	S(C[5]C[5]2H)(C[6]C[6]2)(O)2	113.4220	0.000	1	113.4220	0.000	1	113.4220	0.000	1	113.4220	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H){1|C<4>,2|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.3210	0.000	1	111.3210	0.000	1	111.3210	0.000	1	110.9690	0.664	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H){2|H<1>,3|C<3>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	110.0370	0.000	1	110.0370	0.000	1	110.7930	1.143	2	110.9690	0.664	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:S-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H)	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H)	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HS)(SC[6a]OO)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5]HS)(C[5]N[5]CH)(SC[6a]OO)(H){1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2H)(O)2	111.5490	0.000	1	111.5490	0.000	1	110.7930	1.143	2	110.9690	0.664	3	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:1:	4:4:4:1:	4:3:1:1:	C[5,6]-4:C[5]-4:S-4:H-1:	C[5]-4:C[5]-4:S-4:H-1:	C[5]-4:C[6a]-3:O-1:O-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H)	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H)	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HS)(SC[6a]OO)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6]HS)(C[5]N[5,6]HH)(SC[6a]OO)(H){1|C<3>,1|C<4>,1|H<1>}	S(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(O)2	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	109.4790	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:2:	3:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:C-2:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CS)(H)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN){2|C<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CS)(H){3|C<3>,5|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	111.1860	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:2:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:C-2:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN)	C[5](C[5]C[5]CS)(C[5]C[5]HH)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN){1|C<4>,3|H<1>}	C[5](C[5]C[5]CS)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	107.9020	0.064	2	107.9020	0.004	2	107.9020	0.004	2	107.9020	0.004	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:2:	4:4:3:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:C-2:	C[5]-4:C[5]-4:C-3:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN)	C[5](C[5]C[5]CS)(C[5]C[5]HH)(CCH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(SC[6a]OO)(CN){2|C<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CS)(C[5]C[5]HH)(CCH)(H){1|C<3>,1|H<1>,2|C<2>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	109.1370	0.000	1	109.1370	0.000	1	109.1370	0.000	1	109.1370	0.000	1	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:2:	4:4:4:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H)	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(SC[6a]OO)(CN){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H){4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	112.9920	0.679	2	112.9920	0.461	2	112.9920	0.461	2	112.9920	0.461	2	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	3:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:S-4:	C[5,6]-3:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]SS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]C[6])(C[5]C[5]SS)(H)2{1|C<3>,1|C<4>,4|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	109.9556	1.332	15	109.9556	1.774	15	109.9556	1.774	15	109.9556	1.774	15	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3)	C[5](C[5]C[5]CS)(C[5]C[5]H)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3){1|H<1>,1|S<4>}	C[5](C[5]C[5]CS)(C[5]C[5]H)(H)2{1|S<4>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	106.7750	0.000	1	106.7750	0.000	1	108.9440	9.409	2	109.3130	9.495	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:C-4:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3)	C[5](C[5]C[5]CS)(C[5]C[5]S)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)(CH3){1|H<1>,1|S<4>}	C[5](C[5]C[5]CS)(C[5]C[5]S)(H)2{3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	111.1130	0.000	1	111.1130	0.000	1	108.9440	9.409	2	109.3130	9.495	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:3:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:S-4:	C[5]-4:C[5]-3:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)2	C[5](C[5]C[5]SS)(C[5]C[5]C)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)2{1|H<1>,2|C<3>}	C[5](C[5]C[5]SS)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	109.6820	4.305	2	109.6820	18.532	2	109.6820	18.532	2	109.3130	9.495	4	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:C-4:	C[3,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3)	C[5](C[3,5]C[3,5]S[3]H)(C[5]C[5]CS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)(CH3){1|S<3>,2|H<1>}	C[5](C[3,5]C[3,5]S[3]H)(C[5]C[5]CS)(H)2{1|O<1>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2C)(O)2	110.4860	1.836	2	110.4860	3.370	2	110.4860	3.370	2	109.7291	7.609	28	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:S-4:	C[3,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[5]SS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2{1|H<1>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]2)(C[5]C[5]SS)(H)2{1|C<3>,2|C<4>,5|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	108.9375	0.814	4	108.9375	0.663	4	109.0825	3.209	8	109.7291	7.609	28	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:S-4:	C[3,5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]SS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[3,5]HH)2(SC[6a]OO)2{1|H<1>,2|C<4>}	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]SS)(H)2{1|C<3>,1|C<4>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	109.2275	2.602	4	109.2275	6.770	4	109.0825	3.209	8	109.7291	7.609	28	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:S-4:	C[5,6]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2	C[5](C[5,6]C[5,6]2H)(C[5]C[5]SS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5,6]HH)2(SC[6a]OO)2{1|C<3>,1|C<4>,1|H<1>}	C[5](C[5,6]C[5,6]2H)(C[5]C[5]SS)(H)2{1|C<4>,2|C<3>,3|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	109.7316	3.196	16	109.7316	10.214	16	109.7316	10.214	16	109.7291	7.609	28	111.2101	7.340	172	111.4930	9.509	218
474	474	952	0:SP3_SP3_SP3	C[5]	C[5]	S	4:4:4:4:	4:4:1:1:	3:4:1:1:	C[5]-4:C[5]-4:S-4:S-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:O-1:O-1:	C[5](C[5]C[5]HH)2(SC[6a]OO)2	C[5](C[5]C[5]CH)(C[5]C[5]SS)(H)2	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	C[5](C[5]C[5]HH)2(SC[6a]OO)2{1|H<1>,2|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]SS)(H)2{1|C<3>,2|H<1>}	S(C[6a]C[6a]2)(C[5]C[5]2S)(O)2	111.5395	3.918	2	111.5395	15.351	2	111.5395	15.351	2	109.7291	7.609	28	111.2101	7.340	172	111.4930	9.509	218
474	474	955	0:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5]	4:4:4:1:	4:4:4:1:	4:3:3:3:	C[5,5,6]-4:C[5,5,6]-4:P[5]-4:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[6a]-3:C[6a]-3:N[5]-3:	C[5,5,6](C[5,5,6]C[5,5,6]B[5]H)(C[5,5,6]C[5,5]C[5,6]H)(P[5]C[6a]2N[5])(H)	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	P[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)2(N[5]B[5]O)	C[5,5,6](C[5,5,6]C[5,5,6]B[5]H)(C[5,5,6]C[5,5]C[5,6]H)(P[5]C[6a]2N[5])(H){1|C<4>,1|O<2>,5|H<1>,6|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){1|B<4>,1|N<3>,2|C<3>,4|H<1>}	P[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)2(N[5]B[5]O){2|H<1>,6|C<3>,7|C<4>}	135.9150	0.000	1	135.9150	0.000	1	135.9150	0.000	1	135.9150	0.000	1	135.9150	0.000	1	120.4253	108.582	4
474	474	955	0:SP3_SP3_SP3	C[5,5,6]	C[5]	P[5,5,6]	4:4:4:1:	4:2:2:1:	4:3:4:1:	C[5,5,6]-4:P[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:O[5]-2:O-2:H-1:	C[5,5,6]-4:C[5,6]-3:C[5,5]-4:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(C[5]O[5]HO)(H)	C[5](C[5,5,6]C[5,5,6]P[5,5,6]H)(O[5]C[5])(OC[6])(H)	P[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(C[5]O[5]HO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5](C[5,5,6]C[5,5,6]P[5,5,6]H)(O[5]C[5])(OC[6])(H){1|C<3>,1|H<1>,1|O<1>,1|S<1>,2|C<4>}	P[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(S){1|N<2>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	116.3940	0.000	1	116.3940	0.000	1	116.3940	0.000	1	116.3940	0.000	1	116.3940	0.000	1	120.4253	108.582	4
474	474	955	0:SP3_SP3_SP3	C[5,5]	C[5]	P[5]	4:4:4:1:	4:3:1:1:	4:3:3:1:	C[5,5]-4:P[5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:P[5]-3:C[6a]-3:S-1:	C[5,5](C[5,5]C[5]S[5]H)(P[5]C[6a]P[5]S)(C[5]C[5]HH)(H)	C[5](C[5,5]C[5,5]P[5]H)(C[5]C[5]H)(H)2	P[5](C[5,5]C[5,5]C[5]H)(P[5]C[6a]S[5])(C[6a]C[6a]2)(S)	C[5,5](C[5,5]C[5]S[5]H)(P[5]C[6a]P[5]S)(C[5]C[5]HH)(H){2|H<1>,3|C<3>}	C[5](C[5,5]C[5,5]P[5]H)(C[5]C[5]H)(H)2{1|C<3>,1|P<3>,1|S<1>,1|S<2>,2|H<1>}	P[5](C[5,5]C[5,5]C[5]H)(P[5]C[6a]S[5])(C[6a]C[6a]2)(S){5|H<1>,6|C<3>}	113.2970	0.000	1	113.2970	0.000	1	113.2970	0.000	1	113.2970	0.000	1	113.2970	0.000	1	120.4253	108.582	4
474	474	955	0:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:3:1:	4:3:3:1:	3:3:3:4:	C[5]-4:P[5]-4:C[5]-3:H-1:	C[5]-4:P[5]-3:C[6a]-3:H-1:	C[6a]-3:C[5]-3:C[5]-3:C[5]-4:	C[5](C[5]C[6a]P[5]H)(P[5]C[6a]C[5]2)(C[5]C[5]H)(H)	C[5](C[5]C[5]P[5]H)(P[5]C[6a]C[5])(C[6a]C[6a]2)(H)	P[5](C[6a]C[6,6a]C[6a])(C[5]C[6a]C[5])2(C[5]C[5]2H)	C[5](C[5]C[6a]P[5]H)(P[5]C[6a]C[5]2)(C[5]C[5]H)(H){10|C<3>}	C[5](C[5]C[5]P[5]H)(P[5]C[6a]C[5])(C[6a]C[6a]2)(H){3|H<1>,8|C<3>}	P[5](C[6a]C[6,6a]C[6a])(C[5]C[6a]C[5])2(C[5]C[5]2H){1|O<2>,1|P<3>,5|H<1>,8|C<3>}	116.0950	0.000	1	116.0950	0.000	1	116.0950	0.000	1	116.0950	0.000	1	116.0950	0.000	1	120.4253	108.582	4
474	474	955	5:SP3_SP3_SP3	C[3x5,6]	C[5,5,6,6]	P[3x5,6]	4:4:3:1:	4:4:4:1:	4:4:2:1:	C[5,5,6,6]-4:P[3x5,6]-4:C[5,6]-3:H-1:	C[3x5,6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[3x5,6]-4:C[5,5,6,6]-4:O[5,6]-2:S-1:	C[3x5,6](C[5,5,6,6]C[5,6,6]C[5,6]H)(P[3x5,6]C[5,5,6,6]O[5,6]S)(C[5,6]C[5,6]C)(H)	C[5,5,6,6](C[3x5,6]P[3x5,6]C[5,6]H)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]O[5,6]HH)(H)	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(O[5,6]C[5,6])(S)	C[3x5,6](C[5,5,6,6]C[5,6,6]C[5,6]H)(P[3x5,6]C[5,5,6,6]O[5,6]S)(C[5,6]C[5,6]C)(H){1|C<4>,5|H<1>}	C[5,5,6,6](C[3x5,6]P[3x5,6]C[5,6]H)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]O[5,6]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(O[5,6]C[5,6])(S){2|C<4>,5|H<1>}	91.0529	0.000	1	91.0529	0.000	1	91.0529	0.000	1	91.0529	0.000	1	92.0135	1.846	2	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[3x5,6]	C[5,5,6,6]	P[3x5,6]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[5,5,6,6]-4:P[3x5,6]-4:C[5,6]-3:H-1:	C[3x5,6]-4:C[5,6,6]-4:C[5,6]-4:H-1:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,6]-4:S-1:	C[3x5,6](C[5,5,6,6]C[5,6,6]C[5,6]H)(P[3x5,6]C[5,5,6,6]C[5,6]S)(C[5,6]C[5,6]C)(H)	C[5,5,6,6](C[3x5,6]P[3x5,6]C[5,6]H)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]C[5,6]HH)(H)	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]HH)(S)	C[3x5,6](C[5,5,6,6]C[5,6,6]C[5,6]H)(P[3x5,6]C[5,5,6,6]C[5,6]S)(C[5,6]C[5,6]C)(H){1|C<4>,7|H<1>}	C[5,5,6,6](C[3x5,6]P[3x5,6]C[5,6]H)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]C[5,6]HH)(H){1|C<3>,1|C<4>,1|S<1>,3|H<1>}	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]HH)(S){2|C<4>,5|H<1>}	92.9741	0.000	1	92.9741	0.000	1	92.9741	0.000	1	92.9741	0.000	1	92.0135	1.846	2	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	P[3x5,6]	4:4:3:1:	4:4:1:1:	4:4:2:1:	P[3x5,6]-4:C[5,6,6]-4:C[5,6]-3:H-1:	C[5,5,6,6]-4:C[5,5,6,6]-4:H-1:H-1:	C[3x5,6]-4:C[5,5,6,6]-4:O[5,6]-2:S-1:	C[5,5,6,6](P[3x5,6]C[3x5,6]O[5,6]S)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]C[5,6]C)(H)	C[5,6,6](C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,5,6,6]P[3x5,6]C[5,6]H)(H)2	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(O[5,6]C[5,6])(S)	C[5,5,6,6](P[3x5,6]C[3x5,6]O[5,6]S)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]C[5,6]C)(H){2|C<4>,2|H<1>}	C[5,6,6](C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,5,6,6]P[3x5,6]C[5,6]H)(H)2{1|C<3>,1|C<4>,1|O<2>,1|S<1>,3|H<1>}	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(O[5,6]C[5,6])(S){2|C<4>,5|H<1>}	100.4220	0.000	1	100.4220	0.000	1	100.4220	0.000	1	100.4220	0.000	1	100.5185	0.019	2	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6,6]	C[5,6,6]	P[3x5,6]	4:4:3:1:	4:4:1:1:	4:4:4:1:	P[3x5,6]-4:C[5,6,6]-4:C[5,6]-3:H-1:	C[5,5,6,6]-4:C[5,5,6,6]-4:H-1:H-1:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,6]-4:S-1:	C[5,5,6,6](P[3x5,6]C[3x5,6]C[5,6]S)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]C[5,6]C)(H)	C[5,6,6](C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,5,6,6]P[3x5,6]C[5,6]H)(H)2	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]HH)(S)	C[5,5,6,6](P[3x5,6]C[3x5,6]C[5,6]S)(C[5,6,6]C[5,5,6,6]HH)(C[5,6]C[5,6]C)(H){2|C<4>,4|H<1>}	C[5,6,6](C[5,5,6,6]C[3x5,6]C[5,6]H)(C[5,5,6,6]P[3x5,6]C[5,6]H)(H)2{1|C<3>,1|S<1>,2|C<4>,3|H<1>}	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]HH)(S){2|C<4>,5|H<1>}	100.6150	0.000	1	100.6150	0.000	1	100.6150	0.000	1	100.6150	0.000	1	100.5185	0.019	2	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5]	4:4:3:1:	4:4:3:1:	4:4:3:1:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]C[6a]S)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]O)(H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]C[6a]S)(C[5,6]C[5,6]C)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]O)(H){1|C<4>,1|O<2>,1|S<1>,2|C<3>,2|H<1>}	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(S){3|C<3>,3|C<4>,4|H<1>}	98.8098	0.000	1	98.8098	0.000	1	98.8098	0.000	1	98.8098	0.000	1	99.0434	0.799	10	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5]	4:4:3:1:	4:4:3:1:	4:4:3:4:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:C-4:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]C[6a]C)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]N[5]O)(H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(CH3)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]C[6a]C)(C[5,6]C[5,6]C)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,3|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,2|C<4>,3|C<3>}	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(CH3){2|C<4>,4|C<3>,4|H<1>}	99.0589	0.324	2	99.0589	0.105	2	99.0589	0.105	2	99.0589	0.105	2	99.0434	0.799	10	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5]	4:4:3:1:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:Br-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Br)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]N[5]O)(Br)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC3)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Br)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]N[5]O)(Br){1|H<1>,1|O<1>,1|S<1>,2|C<3>,2|C<4>}	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC3)(S){1|Br<1>,1|H<1>,2|C<3>,2|C<4>}	101.3600	0.000	1	101.3600	0.000	1	101.3600	0.000	1	99.4953	1.589	4	99.0434	0.799	10	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5]	4:4:3:1:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Br)(C[5,5,6]C[5,6]P[5,5]H)(C[5]N[5]O)(H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC3)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H){1|Br<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]Br)(C[5,5,6]C[5,6]P[5,5]H)(C[5]N[5]O)(H){1|H<1>,1|O<1>,1|S<1>,2|C<3>,2|C<4>}	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC3)(S){1|Br<1>,1|H<1>,2|C<3>,2|C<4>}	99.1623	0.000	1	99.1623	0.000	1	98.8737	0.065	3	99.4953	1.589	4	99.0434	0.799	10	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5]	4:4:3:1:	4:4:3:1:	4:4:4:1:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]O)(H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]O)(H){1|C<3>,1|O<2>,1|S<1>,2|C<4>,2|H<1>}	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S){1|C<3>,2|H<1>,3|C<4>}	98.7294	0.069	2	98.7294	0.005	2	98.8737	0.065	3	99.4953	1.589	4	99.0434	0.799	10	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5]	4:4:3:1:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[6a]-3:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]C[6a]S)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]HO)(H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]C[6a]S)(C[5,6]C[5,6]C)(H){1|C<4>,2|O<2>,3|C<3>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]HO)(H){1|C<4>,1|H<1>,1|O<1>,1|S<1>,2|C<3>}	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(C[6a]C[6a]2)(S){3|C<3>,3|C<4>,4|H<1>}	97.8839	0.000	1	97.8839	0.000	1	97.8839	0.000	1	97.8839	0.000	1	99.0434	0.799	10	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5]	4:4:3:1:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:P[5,5]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]HO)(H)	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5]C[5,5,6]CS)(C[5,6]C[5,6]C)(H){1|C<3>,1|C<4>,2|O<2>,3|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]P[5,5]H)(C[5]O[5]HO)(H){1|C<3>,1|H<1>,1|O<1>,1|S<1>,2|C<4>}	P[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CC[6a]HH)(S){1|C<3>,2|H<1>,3|C<4>}	98.8205	0.054	2	98.8205	0.003	2	98.8205	0.003	2	98.8205	0.003	2	99.0434	0.799	10	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5]	4:4:4:1:	4:4:4:1:	4:3:3:3:	C[5,5,6]-4:C[5,5,6]-4:P[5]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:B[5]-4:H-1:	C[5,5,6]-4:C[6a]-3:C[6a]-3:N[5]-3:	C[5,5,6](C[5,5,6]C[5,5,6]B[5]H)(C[5,5,6]C[5,5]C[5,6]H)(P[5]C[6a]2N[5])(H)	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5,6]C[5,5]C[5,6]H)(B[5]C[6a]2N[5])(H)	P[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)2(N[5]B[5]O)	C[5,5,6](C[5,5,6]C[5,5,6]B[5]H)(C[5,5,6]C[5,5]C[5,6]H)(P[5]C[6a]2N[5])(H){1|C<4>,1|O<2>,5|H<1>,6|C<3>}	C[5,5,6](C[5,5,6]C[5,5,6]P[5]H)(C[5,5,6]C[5,5]C[5,6]H)(B[5]C[6a]2N[5])(H){1|C<4>,1|O<2>,5|H<1>,6|C<3>}	P[5](C[5,5,6]C[5,5,6]2H)(C[6a]C[6a]2)2(N[5]B[5]O){2|H<1>,6|C<3>,7|C<4>}	99.4562	0.000	1	99.4562	0.000	1	99.4562	0.000	1	99.4562	0.000	1	99.4562	0.000	1	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5]	P[5,6]	4:4:4:1:	4:4:1:1:	4:3:4:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H)	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]P[5,6]H)(H)2	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a,6a]C[6a])(C[5,6]C[5,5,6]HH)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H){1|S<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]P[5,6]H)(H)2{1|C<3>,1|O<1>,1|S<4>,4|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a,6a]C[6a])(C[5,6]C[5,5,6]HH)(O){1|N<3>,3|C<3>,6|H<1>}	99.4517	0.719	2	99.4517	0.518	2	99.4517	0.518	2	99.4517	0.518	2	100.3683	0.970	7	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5]	P[5,6]	4:4:4:1:	4:4:1:1:	4:4:3:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(H)2	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){2|C<3>,5|H<1>}	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(H)2{1|C<3>,1|O<1>,6|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){1|C<4>,2|C<3>,7|H<1>}	101.4350	0.000	1	101.4350	0.000	1	101.6340	0.079	2	101.6340	0.079	2	100.3683	0.970	7	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5]	P[5,6]	4:4:4:1:	4:4:1:1:	4:4:3:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H)	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]P[5,6]H)(H)2	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H){1|S<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5,6]C[5,6]N[5,6]H)(C[5,5,6]C[5,6]P[5,6]H)(H)2{1|C<3>,1|O<1>,1|S<4>,4|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){1|N<3>,2|C<3>,7|H<1>}	101.8330	0.000	1	101.8330	0.000	1	101.6340	0.079	2	101.6340	0.079	2	100.3683	0.970	7	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,5]	P[5,6]	4:4:4:1:	4:4:4:1:	4:4:3:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H)	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(CH3)(H)	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,5](C[5,5,6]C[5,6]P[5,6]H)(C[5,5,6]C[5,6]2H)(CH3)(H){1|C<3>,1|C<4>,1|O<1>,5|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){2|C<3>,2|C<4>,6|H<1>}	100.1356	0.296	3	100.1356	0.088	3	100.1356	0.088	3	100.1356	0.088	3	100.3683	0.970	7	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5,6]	C[5,6]	P[5,5]	4:4:3:1:	4:4:1:1:	4:4:3:2:	P[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:N-3:N-2:	C[5,5,6](P[5,5]C[5,5,6]NN)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H)	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(H)2	P[5,5](C[5,5,6]C[5,6]2H)2(NSi2)(NC)	C[5,5,6](P[5,5]C[5,5,6]NN)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]H)(H){4|H<1>}	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,2|H<1>}	P[5,5](C[5,5,6]C[5,6]2H)2(NSi2)(NC){6|H<1>}	99.9257	0.095	2	99.9257	0.009	2	99.9257	0.009	2	99.9257	0.009	2	99.9257	0.009	2	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[3x5,6]	P[5,5,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3x5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:S-1:	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S)	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{1|O<2>,3|C<4>,4|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<4>,1|S<1>,5|H<1>}	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S){1|H<1>,1|O<2>,3|C<4>}	95.8346	0.256	5	95.8346	0.066	5	95.8346	0.066	5	95.8174	0.066	7	95.8174	0.066	7	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[3x5,6]	P[5,5,6]	4:4:1:1:	4:4:4:4:	4:4:4:1:	C[3x5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5,5]-4:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:S-1:	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3)	P[5,5,6](C[5,6]C[5,5,6]C[6a]H)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(S)	C[5,5](C[3x5,6]C[5,5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{1|C<3>,1|O<2>,3|C<4>,3|H<1>}	C[3x5,6](C[5,5,6]C[5,6]C[5]H)(C[5,5,6]C[5,6]O[5]C)(C[5,5]P[5,5,6]HH)(CH3){1|C<3>,1|C<4>,1|S<1>,4|H<1>}	P[5,5,6](C[5,6]C[5,5,6]C[6a]H)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(S){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	95.7743	0.361	2	95.7743	0.130	2	95.7743	0.130	2	95.8174	0.066	7	95.8174	0.066	7	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5,6]	P[5,5,6]	4:4:1:1:	4:4:3:4:	3:4:4:1:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-3:C[5,5]-4:C[5,6]-4:S-1:	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	P[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(S)	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<1>}	P[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(S){1|H<1>,2|C<3>,3|C<4>}	94.2493	0.000	1	94.2493	0.000	1	94.2493	0.000	1	94.2493	0.000	1	94.8392	0.312	3	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5,6]	P[5,5,6]	4:4:1:1:	4:4:3:4:	4:3:4:1:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C[5,5,6]-4:C[5,6]-3:C[5,5]-4:S-1:	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(P[5,5,6]C[5,5,6]C[5,6]S)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3)	P[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(S)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(P[5,5,6]C[5,5,6]C[5,6]S)(H)2{2|C<3>,2|C<4>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<1>}	P[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(S){1|N<2>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	95.3591	0.000	1	95.3591	0.000	1	95.3591	0.000	1	95.3591	0.000	1	94.8392	0.312	3	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5,6]	P[5,5,6]	4:4:1:1:	4:4:3:4:	4:4:3:1:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-3:S-1:	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3)	P[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(S)	C[5,5](C[5,5,6]C[5,6]2C)(P[5,5,6]C[5,6]2S)(H)2{3|C<4>,3|H<1>}	C[5,5,6](C[5,5]P[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]C)(CH3){1|C<4>,1|S<1>,2|H<1>}	P[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(S){1|H<1>,3|C<4>}	94.9092	0.000	1	94.9092	0.000	1	94.9092	0.000	1	94.9092	0.000	1	94.8392	0.312	3	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5]	P[5,5]	4:4:3:3:	4:4:3:3:	4:3:2:1:	C[5,5]-4:P[5,5]-4:C[6a]-3:N[5]-3:	C[5,5]-4:P[5,5]-4:C[6a]-3:N[5]-3:	C[5,5]-4:C[5,6a]-3:O[5]-2:O-1:	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H)	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H)	P[5,5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(O)	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H){1|O<1>,2|H<1>,9|C<3>}	C[5,5](C[5,5]P[5,5]C[6a]N[5])(P[5,5]C[5,6a]O[5]O)(C[6a]C[6a,6a]C[6a])(N[5]C[5,6a]H){1|O<1>,2|H<1>,9|C<3>}	P[5,5](C[5,5]C[5,5]C[6a]N[5])(C[5,6a]C[5,6a]C[6a])(O[5]P[5,5])(O){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	104.2865	0.260	2	104.2865	0.067	2	104.2865	0.067	2	104.2865	0.067	2	104.2865	0.067	2	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5]	P[5]	4:4:3:1:	4:4:2:4:	4:3:4:1:	C[5,5]-4:P[5]-4:C[5]-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C[5,5]-4:C[6a]-3:C[5]-4:O-1:	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[6a]C[5]O)(C[5]C[6a]N[5])(H)	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]HH)(O[5]N[5])(CH3)	P[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(O)	C[5,5](C[5,5]C[5]O[5]C)(P[5]C[6a]C[5]O)(C[5]C[6a]N[5])(H){4|C<3>,4|H<1>}	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]HH)(O[5]N[5])(CH3){1|O<1>,2|C<3>,2|H<1>}	P[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(O){1|C<4>,1|N<2>,1|O<2>,3|C<3>,4|H<1>}	105.7570	0.000	1	105.7570	0.000	1	105.7570	0.000	1	105.7570	0.000	1	105.2525	32.819	4	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5]	P[5]	4:4:4:1:	4:3:2:1:	4:3:3:1:	C[5,5]-4:P[5]-4:C[5]-4:H-1:	C[5,5]-4:C[5]-3:S[5]-2:H-1:	C[5,5]-4:P[5]-3:C[6a]-3:S-1:	C[5,5](C[5,5]C[5]S[5]H)(P[5]C[6a]P[5]S)(C[5]C[5]HH)(H)	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]H)(S[5]P[5])(H)	P[5](C[5,5]C[5,5]C[5]H)(P[5]C[6a]S[5])(C[6a]C[6a]2)(S)	C[5,5](C[5,5]C[5]S[5]H)(P[5]C[6a]P[5]S)(C[5]C[5]HH)(H){2|H<1>,3|C<3>}	C[5,5](C[5,5]C[5]P[5]H)(C[5]C[5]H)(S[5]P[5])(H){1|S<1>,2|C<3>,3|H<1>}	P[5](C[5,5]C[5,5]C[5]H)(P[5]C[6a]S[5])(C[6a]C[6a]2)(S){5|H<1>,6|C<3>}	113.1460	0.000	1	113.1460	0.000	1	113.1460	0.000	1	113.1460	0.000	1	105.2525	32.819	4	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5]	P[5]	4:4:4:1:	4:4:4:1:	4:3:3:4:	B[3,5]-4:C[5,5]-4:P[5]-4:H-1:	C[5,5]-4:B[5]-4:C[5]-4:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:C[5]-4:	C[5,5](B[3,5]O[3,5]C[6a]C[3])(C[5,5]B[5]C[5]H)(P[5]C[6a]2C[5])(H)	C[5,5](C[5,5]B[3,5]P[5]H)(B[5]O[3,5]C[6a]2)(C[5]C[5]CH)(H)	P[5](C[5,5]B[3,5]C[5,5]H)(C[6a]C[6a]2)2(C[5]C[5]HH)	C[5,5](B[3,5]O[3,5]C[6a]C[3])(C[5,5]B[5]C[5]H)(P[5]C[6a]2C[5])(H){1|C<4>,4|H<1>,9|C<3>}	C[5,5](C[5,5]B[3,5]P[5]H)(B[5]O[3,5]C[6a]2)(C[5]C[5]CH)(H){1|C<4>,2|H<1>,7|C<3>}	P[5](C[5,5]B[3,5]C[5,5]H)(C[6a]C[6a]2)2(C[5]C[5]HH){1|B<4>,1|O<3>,2|C<4>,5|C<3>,6|H<1>}	100.4920	0.000	1	100.4920	0.000	1	100.4920	0.000	1	101.0535	0.631	2	105.2525	32.819	4	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,5]	C[5,5]	P[5]	4:4:4:1:	4:4:4:1:	4:3:3:4:	C[5,5]-4:B[5]-4:P[5]-4:H-1:	C[5,5]-4:B[5]-4:C[5]-4:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:C[5]-4:	C[5,5](C[5,5]B[5]C[5]H)(B[5]C[6a]2O[5])(P[5]C[6a]2C[5])(H)	C[5,5](C[5,5]B[5]P[5]H)(B[5]C[6a]2O[5])(C[5]C[5]CH)(H)	P[5](C[5,5]C[5,5]B[5]H)(C[6a]C[6a]2)2(C[5]C[5]HH)	C[5,5](C[5,5]B[5]C[5]H)(B[5]C[6a]2O[5])(P[5]C[6a]2C[5])(H){10|C<3>,2|C<4>,3|H<1>}	C[5,5](C[5,5]B[5]P[5]H)(B[5]C[6a]2O[5])(C[5]C[5]CH)(H){1|C<4>,2|H<1>,8|C<3>}	P[5](C[5,5]C[5,5]B[5]H)(C[6a]C[6a]2)2(C[5]C[5]HH){1|B<4>,1|C<4>,1|O<3>,6|C<3>,6|H<1>}	101.6150	0.000	1	101.6150	0.000	1	101.6150	0.000	1	101.0535	0.631	2	105.2525	32.819	4	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,6]	4:4:1:1:	4:4:3:1:	4:4:3:1:	C[5,5,6]-4:P[5,6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H)	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2{1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H){1|C<3>,1|O<1>,3|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){1|N<3>,2|C<3>,7|H<1>}	101.9740	0.000	1	101.9740	0.000	1	101.9740	0.000	1	101.9740	0.000	1	101.9740	0.000	1	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5,6]	P[3x5,6]	4:4:1:1:	4:4:1:1:	4:4:4:1:	P[3x5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6,6]-4:C[5,6]-4:H-1:H-1:	C[3x5,6]-4:C[5,5,6,6]-4:C[5,6]-4:S-1:	C[5,6](P[3x5,6]C[5,5,6,6]C[3x5,6]S)(C[5,6]C[5,5,6,6]HH)(H)2	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[5,6]P[3x5,6]HH)(H)2	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]HH)(S)	C[5,6](P[3x5,6]C[5,5,6,6]C[3x5,6]S)(C[5,6]C[5,5,6,6]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[5,6](C[5,5,6,6]C[3x5,6]C[5,6,6]H)(C[5,6]P[3x5,6]HH)(H)2{1|C<3>,1|C<4>,1|S<1>,3|H<1>}	P[3x5,6](C[3x5,6]C[5,5,6,6]C[5,6]H)(C[5,5,6,6]C[5,6,6]C[5,6]H)(C[5,6]C[5,6]HH)(S){2|C<4>,5|H<1>}	103.3540	0.000	1	103.3540	0.000	1	103.3540	0.000	1	103.3540	0.000	1	103.3540	0.000	1	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5,6]	P[5,5,6]	4:4:1:1:	4:4:1:1:	4:4:4:3:	P[5,5,6]-4:C[5,6]-4:H-1:H-1:	B[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C[6a]-3:	C[5,6](P[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]B[5,5,6]HH)(H)2	C[5,6](B[5,5,6]C[5,5]O[5,6]C[6a])(C[5,6]P[5,5,6]HH)(H)2	P[5,5,6](C[5,6]O[5,6]C[6a]H)(C[5,5]B[5,5,6]CH)(C[5,6]C[5,6]HH)(C[6a]C[6a]2)	C[5,6](P[5,5,6]C[5,5]C[5,6]C[6a])(C[5,6]B[5,5,6]HH)(H)2{1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5,6](B[5,5,6]C[5,5]O[5,6]C[6a])(C[5,6]P[5,5,6]HH)(H)2{1|H<1>,2|C<4>,3|C<3>}	P[5,5,6](C[5,6]O[5,6]C[6a]H)(C[5,5]B[5,5,6]CH)(C[5,6]C[5,6]HH)(C[6a]C[6a]2){2|C<4>,2|H<1>,5|C<3>}	103.3620	0.670	3	103.3620	0.449	3	103.3620	0.449	3	103.3620	0.449	3	103.3620	0.449	3	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5,6]	P[5]	4:4:3:1:	4:4:3:1:	4:3:3:1:	C[5,6]-4:P[5]-4:C[6]-3:H-1:	C[5,6]-4:C[5]-4:C[6]-3:H-1:	C[5,6]-4:C[6a]-3:N[5]-3:O-1:	C[5,6](C[5,6]C[5]C[6]H)(P[5]C[6a]N[5]O)(C[6]C[6]H)(H)	C[5,6](C[5,6]C[6]P[5]H)(C[5]C[6a]N[5]H)(C[6]C[6]H)(H)	P[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]C)(O)	C[5,6](C[5,6]C[5]C[6]H)(P[5]C[6a]N[5]O)(C[6]C[6]H)(H){1|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,6]C[6]P[5]H)(C[5]C[6a]N[5]H)(C[6]C[6]H)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	P[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)(N[5]C[5]C)(O){5|C<3>,5|H<1>}	104.1780	0.000	1	104.1780	0.000	1	104.1780	0.000	1	104.1780	0.000	1	102.2275	2.941	8	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5,6]	P[5]	4:4:3:4:	3:4:3:1:	4:3:3:1:	C[5,6]-4:P[5]-4:C[6a]-3:C[6]-4:	C[5,6a]-3:C[5,6]-4:C[6,6a]-3:H-1:	C[5,6]-4:C[5,6a]-3:C[6a]-3:O-1:	C[5,6](C[5,6]C[5,6a]C[6,6a]H)(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(C[6]C[6]HH)	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[6a]C[6]P[5])(C[6,6a]C[6,6a]C[6a])(H)	P[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O)	C[5,6](C[5,6]C[5,6a]C[6,6a]H)(P[5]C[5,6a]C[6a]O)(C[6a]C[6a]2)(C[6]C[6]HH){4|H<1>,8|C<3>}	C[5,6](C[5,6a]C[6a,6a]C[5,6a])(C[5,6]C[6a]C[6]P[5])(C[6,6a]C[6,6a]C[6a])(H){1|C<4>,1|O<1>,3|H<1>,8|C<3>}	P[5](C[5,6]C[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(O){1|C<4>,6|H<1>,7|C<3>}	103.6510	1.042	2	103.6510	1.086	2	103.6510	1.086	2	103.6510	1.086	2	102.2275	2.941	8	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5,6]	P[5]	4:4:4:1:	4:4:4:1:	4:3:3:3:	C[5,6]-4:P[5]-4:C[6]-4:H-1:	C[5,6]-4:B[5]-4:C[6]-4:H-1:	C[5,6]-4:C[6a]-3:C[6a]-3:N[5]-3:	C[5,6](C[5,6]B[5]C[6]H)(P[5]C[6a]2N[5])(C[6]C[6]HH)(H)	C[5,6](C[5,6]C[6]P[5]H)(B[5]C[6a]2N[5])(C[6]C[6]HH)(H)	P[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)2(N[5]B[5]O)	C[5,6](C[5,6]B[5]C[6]H)(P[5]C[6a]2N[5])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,4|H<1>,6|C<3>}	C[5,6](C[5,6]C[6]P[5]H)(B[5]C[6a]2N[5])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,4|H<1>,6|C<3>}	P[5](C[5,6]C[5,6]C[6]H)(C[6a]C[6a]2)2(N[5]B[5]O){3|H<1>,6|C<3>,6|C<4>}	100.7451	0.724	4	100.7451	0.524	4	100.7451	0.524	4	100.7451	0.524	4	102.2275	2.941	8	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5,6]	P[5]	4:4:4:2:	4:4:4:1:	4:4:2:1:	C[5,6]-4:C[6]-4:P[5]-4:O-2:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[5]-4:O-2:O-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(P[5]C[5]OO)(OH)	C[5,6](C[5,6]C[6]P[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(H)	P[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CO)(OH)(O)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(P[5]C[5]OO)(OH){1|O<2>,2|C<4>,6|H<1>}	C[5,6](C[5,6]C[6]P[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|O<1>,2|C<4>,2|O<2>,4|H<1>}	P[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CO)(OH)(O){2|C<4>,5|H<1>}	103.3600	0.000	1	103.3600	0.000	1	103.3600	0.000	1	103.3600	0.000	1	102.2275	2.941	8	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5,6]	C[5]	P[5,6]	4:4:4:1:	4:4:1:1:	4:4:4:1:	P[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:S-1:	C[5,6](P[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]HH)(H)	C[5](C[5,6]P[5,6]C[6]H)(C[5]C[5]HH)(H)2	P[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(S)	C[5,6](P[5,6]C[5]C[6]S)(C[5]C[5]HH)(C[6]C[6]HH)(H){1|C<4>,8|H<1>}	C[5](C[5,6]P[5,6]C[6]H)(C[5]C[5]HH)(H)2{1|S<1>,2|C<4>,4|H<1>}	P[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(S){1|C<4>,8|H<1>}	103.1645	0.781	2	103.1645	0.611	2	103.1645	0.611	2	103.1645	0.611	2	103.1645	0.611	2	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5,6]	P[5]	4:4:1:1:	3:4:3:3:	3:4:3:4:	C[5,6]-4:P[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C[6]-3:C[6]-3:	C[5,6a]-3:C[5]-4:C[6a]-3:B-4:	C[5](C[5,6]C[5,6a]C[6]2)(P[5]C[5,6a]C[6a]B)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(C[6]C[6]O)2	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(BH3)	C[5](C[5,6]C[5,6a]C[6]2)(P[5]C[5,6a]C[6a]B)(H)2{2|O<2>,6|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(C[6]C[6]O)2{1|B<4>,3|H<1>,4|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6]HH)(C[6a]C[6a]2)(BH3){3|H<1>,6|C<3>}	108.9230	0.000	1	108.9230	0.000	1	108.9230	0.000	1	108.9230	0.000	1	105.7638	4.740	4	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5,6]	P[5]	4:4:1:1:	3:4:4:1:	4:4:3:3:	C[5,6]-4:P[5]-4:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]2C[5])(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]P[5]HH)(C[6]B[6]HH)(H)	P[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(C[6a]C[6a]2)2	C[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]2C[5])(H)2{1|B<4>,3|H<1>,6|C<3>}	C[5,6](C[5,6]C[5]C[6])(C[5]P[5]HH)(C[6]B[6]HH)(H){1|H<1>,2|O<2>,5|C<3>}	P[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(C[6a]C[6a]2)2{1|H<1>,5|C<3>,5|C<4>}	103.9730	0.000	1	103.9730	0.000	1	103.9730	0.000	1	103.9730	0.000	1	105.7638	4.740	4	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5,6]	P[5]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[5,6]-4:P[5]-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[5]-4:C[6a]-3:O-1:	C[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]C[5]O)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]P[5]HH)(C[6]C[6]HH)(H)	P[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(O)	C[5](C[5,6]C[5,6]C[6]H)(P[5]C[6a]C[5]O)(H)2{1|C<4>,3|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]P[5]HH)(C[6]C[6]HH)(H){1|O<1>,2|C<3>,5|H<1>}	P[5](C[5]C[5,6]HH)2(C[6a]C[6a]2)(O){2|C<3>,2|C<4>,4|H<1>}	105.0795	0.309	2	105.0795	0.095	2	105.0795	0.095	2	105.0795	0.095	2	105.7638	4.740	4	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5,6]	4:4:1:1:	4:4:1:1:	4:3:4:4:	P[5,6]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:C[6]-4:	C[5](P[5,6]C[5,6]C[6a]C[6])(C[5]B[5]HH)(H)2	C[5](B[5]C[5,6]C[6a]2)(C[5]P[5,6]HH)(H)2	P[5,6](C[5,6]B[5]O[6]H)(C[6a]C[6a]2)(C[5]C[5]HH)(C[6]C[6]HH)	C[5](P[5,6]C[5,6]C[6a]C[6])(C[5]B[5]HH)(H)2{1|C<4>,1|O<2>,3|H<1>,4|C<3>}	C[5](B[5]C[5,6]C[6a]2)(C[5]P[5,6]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,5|C<3>}	P[5,6](C[5,6]B[5]O[6]H)(C[6a]C[6a]2)(C[5]C[5]HH)(C[6]C[6]HH){1|B<3>,2|C<4>,4|C<3>,4|H<1>}	105.5770	0.000	1	105.5770	0.000	1	105.5770	0.000	1	105.5770	0.000	1	106.7058	1.148	5	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5,6]	4:4:1:1:	4:4:1:1:	4:4:3:4:	P[5,6]-4:C[5]-4:H-1:H-1:	B[5,6]-4:C[5]-4:H-1:H-1:	B[5,6]-4:C[5,6]-4:C[6a]-3:C[5]-4:	C[5](P[5,6]B[5,6]C[5,6]C[6a])(C[5]B[5,6]HH)(H)2	C[5](B[5,6]C[5,6]P[5,6]C[6a])(C[5]P[5,6]HH)(H)2	P[5,6](B[5,6]C[5,6]C[6a]C[5])(C[5,6]B[5,6]CH)(C[6a]C[6a]2)(C[5]C[5]HH)	C[5](P[5,6]B[5,6]C[5,6]C[6a])(C[5]B[5,6]HH)(H)2{1|H<1>,1|P<4>,3|C<4>,4|C<3>}	C[5](B[5,6]C[5,6]P[5,6]C[6a])(C[5]P[5,6]HH)(H)2{1|B<4>,1|H<1>,3|C<4>,4|C<3>}	P[5,6](B[5,6]C[5,6]C[6a]C[5])(C[5,6]B[5,6]CH)(C[6a]C[6a]2)(C[5]C[5]HH){1|P<4>,4|C<4>,5|C<3>,5|H<1>}	107.4490	1.006	2	107.4490	1.011	2	107.4490	1.011	2	107.4490	1.011	2	106.7058	1.148	5	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5,6]	4:4:1:1:	4:4:1:1:	4:4:4:1:	P[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:S-1:	C[5](P[5,6]C[5,6]C[6]S)(C[5]C[5]HH)(H)2	C[5](C[5]C[5,6]HH)(C[5]P[5,6]HH)(H)2	P[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(S)	C[5](P[5,6]C[5,6]C[6]S)(C[5]C[5]HH)(H)2{2|C<4>,5|H<1>}	C[5](C[5]C[5,6]HH)(C[5]P[5,6]HH)(H)2{1|H<1>,1|S<1>,2|C<4>}	P[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(S){1|C<4>,8|H<1>}	106.5270	1.068	2	106.5270	1.140	2	106.5270	1.140	2	106.5270	1.140	2	106.7058	1.148	5	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	3:4:4:1:	4:4:1:1:	4:3:4:4:	C[6a]-3:C[5]-4:P[5]-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5](C[6a]C[6a]2)(C[5]B[5]HH)(P[5]N[5]CC)(H)	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(H)2	P[5](C[5]C[6a]C[5]H)(N[5]C[6a]B[5])(CC3)2	C[5](C[6a]C[6a]2)(C[5]B[5]HH)(P[5]N[5]CC)(H){2|H<1>,5|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(H)2{2|C<4>,7|C<3>}	P[5](C[5]C[6a]C[5]H)(N[5]C[6a]B[5])(CC3)2{2|H<1>,6|C<3>}	102.5150	0.000	1	102.5150	0.000	1	102.5150	0.000	1	102.5150	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	3:4:4:1:	4:4:1:1:	4:4:2:1:	C[6a]-3:C[5]-4:P[5]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:O-2:O-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(P[5]C[5]OO)(H)	C[5](C[5]C[6a]P[5]H)(C[5]C[5]HH)(H)2	P[5](C[5]C[6a]C[5]H)2(OH)(O)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(P[5]C[5]OO)(H){3|C<3>,5|H<1>}	C[5](C[5]C[6a]P[5]H)(C[5]C[5]HH)(H)2{1|H<1>,1|O<1>,1|O<2>,3|C<3>}	P[5](C[5]C[6a]C[5]H)2(OH)(O){4|C<3>,4|H<1>}	102.7670	1.672	2	102.7670	2.794	2	102.7670	2.794	2	102.7670	2.794	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	3:4:4:1:	4:4:1:1:	4:4:4:4:	C[6a]-3:C[5]-4:P[5]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:B-4:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(P[5]C[5]BC)(H)	C[5](C[5]C[6a]P[5]H)(C[5]C[5]HH)(H)2	P[5](C[5]C[6a]C[5]H)2(CC[6a]HH)(BH3)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(P[5]C[5]BC)(H){3|C<3>,5|H<1>}	C[5](C[5]C[6a]P[5]H)(C[5]C[5]HH)(H)2{1|B<4>,1|C<4>,1|H<1>,3|C<3>}	P[5](C[5]C[6a]C[5]H)2(CC[6a]HH)(BH3){4|C<3>,4|H<1>}	103.9095	0.595	4	103.9095	0.355	4	103.9095	0.355	4	103.9095	0.355	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:3:4:1:	4:4:1:1:	4:3:3:2:	P[5]-4:C[6a]-3:C[5]-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5](P[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]B[5]HH)(H)	C[5](B[5]C[6a]2O[5])(C[5]C[6a]P[5]H)(H)2	P[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)2(O[5]B[5])	C[5](P[5]C[6a]2O[5])(C[6a]C[6a]2)(C[5]B[5]HH)(H){2|H<1>,8|C<3>}	C[5](B[5]C[6a]2O[5])(C[5]C[6a]P[5]H)(H)2{8|C<3>}	P[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)2(O[5]B[5]){2|H<1>,4|C<4>,8|C<3>}	100.7960	0.000	1	100.7960	0.000	1	100.7960	0.000	1	100.7960	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:3:4:1:	4:4:1:1:	4:3:3:3:	P[5]-4:C[6a]-3:C[5]-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[6a]C[6a]2)(C[5]B[5]HH)(H)	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(H)2	P[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)2(N[5]B[5]O)	C[5](P[5]C[6a]2N[5])(C[6a]C[6a]2)(C[5]B[5]HH)(H){1|O<1>,2|H<1>,8|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(H)2{1|O<1>,8|C<3>}	P[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)2(N[5]B[5]O){2|H<1>,4|C<4>,8|C<3>}	100.4970	0.000	1	100.0030	0.488	2	100.0030	0.488	2	100.0030	0.488	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:3:4:1:	4:4:1:1:	4:3:3:3:	P[5]-4:C[6a]-3:C[5]-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C[6a]-3:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[6a]C[6a]2)(C[5]B[5]HH)(H)	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(H)2	P[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)2(N[5]B[5]O)	C[5](P[5]C[6a]2N[5])(C[6a]C[6a]2)(C[5]B[5]HH)(H){1|O<2>,2|H<1>,8|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(H)2{1|O<2>,8|C<3>}	P[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)2(N[5]B[5]O){2|H<1>,4|C<4>,8|C<3>}	99.5090	0.000	1	100.0030	0.488	2	100.0030	0.488	2	100.0030	0.488	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:3:4:1:	4:4:3:1:	4:3:4:4:	C[5]-4:C[6a]-3:P[5]-4:H-1:	B[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5](C[5]C[6a]B[5]H)(C[6a]C[6a]2)(P[5]N[5]CC)(H)	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(C[6a]C[6a]2)(H)	P[5](C[5]C[6a]C[5]H)(N[5]C[6a]B[5])(CCCH)2	C[5](C[5]C[6a]B[5]H)(C[6a]C[6a]2)(P[5]N[5]CC)(H){2|H<1>,7|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]C[6a]P[5]H)(C[6a]C[6a]2)(H){2|C<4>,2|H<1>,9|C<3>}	P[5](C[5]C[6a]C[5]H)(N[5]C[6a]B[5])(CCCH)2{1|H<1>,7|C<3>}	102.5410	0.000	1	102.5410	0.000	1	102.5410	0.000	1	102.5410	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	3:4:1:1:	3:3:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:O-1:	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(H)2	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(O)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]HH)(H)2{4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(H)2{1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(O){4|C<3>,5|H<1>}	106.7990	0.266	2	106.7990	0.071	2	107.0250	0.189	3	106.2767	2.365	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	3:4:1:1:	3:3:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:O-1:	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(H)2	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(O)	C[5](P[5]C[5,6a]C[6a]O)(C[5]C[5,6a]HH)(H)2{4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(H)2{1|H<1>,1|O<1>,3|C<3>}	P[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a,6a]C[6a])(C[5]C[5]HH)(O){3|H<1>,6|C<3>}	107.4770	0.000	1	107.4770	0.000	1	107.0250	0.189	3	106.2767	2.365	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	3:4:1:1:	3:3:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:S-1:	C[5](P[5]C[5,6a]C[6a]S)(C[5]C[5,6a]HH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(H)2	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(S)	C[5](P[5]C[5,6a]C[6a]S)(C[5]C[5,6a]HH)(H)2{4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]HH)(H)2{1|H<1>,1|S<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]HH)(S){4|C<3>,5|H<1>}	104.0320	0.000	1	104.0320	0.000	1	104.0320	0.000	1	106.2767	2.365	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:2:4:4:	4:4:4:4:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5]O[5]CC)(P[5]B[5]CC)(H)2	C[5](C[5]P[5]HH)(O[5]B[5])(CF3)2	P[5](B[5]C[6a]2O[5])(C[5]C[5]HH)(CC3)2	C[5](C[5]O[5]CC)(P[5]B[5]CC)(H)2{2|C<3>}	C[5](C[5]P[5]HH)(O[5]B[5])(CF3)2{2|C<3>,2|C<4>}	P[5](B[5]C[6a]2O[5])(C[5]C[5]HH)(CC3)2{2|C<4>,4|C<3>}	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1	108.3710	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:3:1:1:	4:3:4:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:H-1:H-1:	B[5]-4:C[6a]-3:C[5]-4:C-4:	C[5](P[5]C[6a]B[5]C)(C[5]C[5]HH)(H)2	C[5](C[5]P[5]HH)(C[5]B[5]O)(H)2	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	C[5](P[5]C[6a]B[5]C)(C[5]C[5]HH)(H)2{1|O<2>,4|C<3>}	C[5](C[5]P[5]HH)(C[5]B[5]O)(H)2{1|C<4>,3|C<3>}	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){1|O<2>,2|C<4>,2|H<1>,6|C<3>}	107.8084	3.542	5	107.8084	12.545	5	107.8084	12.545	5	107.8084	12.545	5	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:2:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:As[5]-2:	C[5](P[5]As[5]C[6a]2)(C[5]P[5]HH)(H)2	C[5](P[5]As[5]C[6a]2)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(As[5]P[5])	C[5](P[5]As[5]C[6a]2)(C[5]P[5]HH)(H)2{6|C<3>}	C[5](P[5]As[5]C[6a]2)(C[5]P[5]HH)(H)2{6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(As[5]P[5]){6|C<3>,6|H<1>}	108.2705	0.969	4	108.2705	0.940	4	108.2705	0.940	4	108.4597	4.165	20	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:2:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-2:	C[5](P[5]C[6a]2N[5])(C[5]P[5]HH)(H)2	C[5](P[5]C[6a]2N[5])(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]P[5])	C[5](P[5]C[6a]2N[5])(C[5]P[5]HH)(H)2{6|C<3>}	C[5](P[5]C[6a]2N[5])(C[5]P[5]HH)(H)2{6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]P[5]){6|C<3>,6|H<1>}	105.6150	0.000	1	105.6150	0.000	1	105.6150	0.000	1	108.4597	4.165	20	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:2:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:P[5]-2:	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(P[5]P[5])	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2{6|C<3>}	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2{6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(P[5]P[5]){6|C<3>,6|H<1>}	108.6363	2.259	14	108.6363	5.105	14	108.6363	5.105	14	108.4597	4.165	20	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:2:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:Se[5]-2:	C[5](P[5]C[6a]2Se[5])(C[5]P[5]HH)(H)2	C[5](P[5]C[6a]2Se[5])(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(Se[5]P[5])	C[5](P[5]C[6a]2Se[5])(C[5]P[5]HH)(H)2{6|C<3>}	C[5](P[5]C[6a]2Se[5])(C[5]P[5]HH)(H)2{6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(Se[5]P[5]){6|C<3>,6|H<1>}	109.5890	0.000	1	109.5890	0.000	1	109.5890	0.000	1	108.4597	4.165	20	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:3:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]H)	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(H)2{1|H<1>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(H)2{1|H<1>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]H){2|H<1>,4|C<4>,6|C<3>}	101.3670	0.000	1	101.3670	0.000	1	103.7340	17.851	3	107.9843	23.811	7	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:3:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]N)	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(H)2{1|N<2>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(H)2{1|N<2>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]N){2|H<1>,4|C<4>,6|C<3>}	108.6120	0.000	1	108.6120	0.000	1	103.7340	17.851	3	107.9843	23.811	7	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:3:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(H)2{1|O<2>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(H)2{1|O<2>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]O){2|H<1>,4|C<4>,6|C<3>}	101.2230	0.000	1	101.2230	0.000	1	103.7340	17.851	3	107.9843	23.811	7	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:3:4:3:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:P[5]-3:	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(P[5]P[5]C)	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2{1|C<4>,6|C<3>}	C[5](P[5]C[6a]2P[5])(C[5]P[5]HH)(H)2{1|C<4>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(P[5]P[5]C){6|C<3>,6|H<1>}	111.1720	2.027	4	111.1720	4.108	4	111.1720	4.108	4	107.9843	23.811	7	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:3:3:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[6]-3:N[5]-3:	C[5](P[5]C[6a]C[6]N[5])(C[5]C[5]HH)(H)2	C[5](C[5]N[5]HH)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]P)	C[5](P[5]C[6a]C[6]N[5])(C[5]C[5]HH)(H)2{1|P<4>,2|C<2>,2|C<3>,2|H<1>}	C[5](C[5]N[5]HH)(C[5]P[5]HH)(H)2{1|P<4>,2|C<3>}	P[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[6]C[6]2)(N[5]C[5]P){2|C<2>,2|C<3>,6|H<1>}	101.3530	0.000	1	101.3530	0.000	1	101.3530	0.000	1	101.3530	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5](P[5]C[6a]C[5]H)(C[5]B[5]HH)(H)2	C[5](B[5]C[6a]C[5]H)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(H)	C[5](P[5]C[6a]C[5]H)(C[5]B[5]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	C[5](B[5]C[6a]C[5]H)(C[5]P[5]HH)(H)2{1|C<4>,2|H<1>,3|C<3>}	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(H){2|C<4>,3|C<3>,3|H<1>}	104.8710	0.933	2	104.8710	0.871	2	104.8710	0.871	2	104.9338	5.181	8	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:B-1:	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(B)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2{1|B<1>,1|C<3>,1|C<4>,1|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(B){2|C<3>,6|H<1>}	105.4575	0.135	2	105.4575	0.018	2	105.4575	0.018	2	104.9338	5.181	8	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5](P[5]C[6a]C[5]H)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]BH)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(H)	C[5](P[5]C[6a]C[5]H)(C[5]C[5]HH)(H)2{1|B<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]BH)(C[5]P[5]HH)(H)2{1|C<3>,3|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(H){1|B<4>,3|H<1>,4|C<3>}	101.2320	0.000	1	101.2320	0.000	1	101.2320	0.000	1	104.9338	5.181	8	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(O)	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(O){2|C<3>,6|H<1>}	105.9370	0.000	1	105.9370	0.000	1	105.9370	0.000	1	104.9338	5.181	8	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:S-1:	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(S)	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(S){1|P<4>,2|C<3>,5|H<1>}	105.8220	4.305	2	105.8220	18.532	2	105.8220	18.532	2	104.9338	5.181	8	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:4:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:P[5]-4:H-1:H-1:	P[5]-3:C[5]-4:C-4:C-4:	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2	P[5](P[5]C[6]P[5])(C[5]C[5]HH)(CH3)2	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2{3|C<4>}	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2{3|C<4>}	P[5](P[5]C[6]P[5])(C[5]C[5]HH)(CH3)2{3|H<1>,4|C<4>}	111.4060	1.708	2	111.4060	2.919	2	111.4060	2.919	2	107.8828	5.577	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:B-4:	C[5](P[5]C[6a]C[5]B)(C[5]B[5]HH)(H)2	C[5](B[5]C[6a]C[5]S)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(BC[6a]HH)	C[5](P[5]C[6a]C[5]B)(C[5]B[5]HH)(H)2{1|C<4>,1|H<1>,1|S<3>,3|C<3>}	C[5](B[5]C[6a]C[5]S)(C[5]P[5]HH)(H)2{1|B<4>,1|C<4>,1|H<1>,3|C<3>}	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(BC[6a]HH){1|S<3>,2|C<4>,2|H<1>,3|C<3>}	107.8030	0.000	1	107.8030	0.000	1	107.8030	0.000	1	107.8828	5.577	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5](P[5]C[6a]C[5]C)(C[5]B[5]HH)(H)2	C[5](B[5]C[6a]C[5]O)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(CC[6a]CH)	C[5](P[5]C[6a]C[5]C)(C[5]B[5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](B[5]C[6a]C[5]O)(C[5]P[5]HH)(H)2{1|H<1>,2|C<4>,3|C<3>}	P[5](C[6a]C[6a]2)(C[5]B[5]CH)(C[5]C[5]HH)(CC[6a]CH){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	107.2600	0.000	1	107.2600	0.000	1	107.2600	0.000	1	107.8828	5.577	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:B-4:	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(BH3)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(H)2{1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2{1|B<4>,1|C<3>,1|C<4>,1|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(BH3){2|C<3>,6|H<1>}	107.2458	0.387	4	107.2458	0.150	4	107.2458	0.150	4	107.8828	5.577	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	3:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5](P[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2	C[5](C[5]C[5]BH)(C[5]P[5]HH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH)	C[5](P[5]C[6a]C[5]C)(C[5]C[5]HH)(H)2{1|B<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]BH)(C[5]P[5]HH)(H)2{1|C<3>,1|C<4>,2|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH){1|B<4>,3|H<1>,4|C<3>}	104.0870	0.000	1	104.0870	0.000	1	104.0870	0.000	1	107.8828	5.577	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:2:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Ge[5]-2:C-4:C-4:	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2{2|C<4>}	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2{2|C<4>}	P[5](C[5]C[5]HH)(Ge[5]P[5])(CCHH)2{2|C<4>,2|H<1>}	109.8320	0.017	2	109.8320	0.000	2	109.8760	0.060	4	109.8760	0.060	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:2:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:Ge[5]-2:C-4:C-4:	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2{2|C<4>}	C[5](P[5]Ge[5]CC)(C[5]P[5]HH)(H)2{2|C<4>}	P[5](C[5]C[5]HH)(Ge[5]P[5])(CH3)2{2|C<4>,2|H<1>}	109.9200	0.416	2	109.9200	0.173	2	109.8760	0.060	4	109.8760	0.060	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:3:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:O-1:	C[5](P[5]C[5,5]C[6a]O)(C[5]C[5,5]HH)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]P[5]HH)(H)2	P[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(O)	C[5](P[5]C[5,5]C[6a]O)(C[5]C[5,5]HH)(H)2{1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]P[5]HH)(H)2{1|H<1>,1|N<2>,1|O<1>,2|C<3>}	P[5](C[5,5]C[5,5]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HH)(O){1|C<4>,1|N<2>,1|O<2>,3|C<3>,4|H<1>}	106.7100	0.000	1	106.7100	0.000	1	106.7100	0.000	1	106.7100	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:3:4:4:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:P[5]-3:C-4:C-4:	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2	P[5](C[5]C[5]HH)(P[5]P[5]C)(CCHH)2	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2{3|C<4>}	C[5](C[5]P[5]HH)(P[5]P[5]CC)(H)2{3|C<4>}	P[5](C[5]C[5]HH)(P[5]P[5]C)(CCHH)2{2|C<4>,2|H<1>}	108.2758	0.927	4	108.2758	0.859	4	108.2758	0.859	4	107.2206	6.211	5	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:3:4:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[6a]-3:C[5]-4:C-4:	C[5](P[5]C[6a]B[5]C)(C[5]C[5]HH)(H)2	C[5](C[5]B[5]HH)(C[5]P[5]HH)(H)2	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	C[5](P[5]C[6a]B[5]C)(C[5]C[5]HH)(H)2{2|H<1>,4|C<3>}	C[5](C[5]B[5]HH)(C[5]P[5]HH)(H)2{1|C<4>,3|C<3>}	P[5](B[5]C[6a]2C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){6|C<3>,6|H<1>}	103.0000	0.000	1	103.0000	0.000	1	103.0000	0.000	1	107.2206	6.211	5	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(P[5]B[5]CC)(H)2	C[5](C[5]B[5]HH)(C[5]P[5]HH)(H)2	P[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH)(CC3)	C[5](C[5]C[5]HH)(P[5]B[5]CC)(H)2{2|C<3>,2|H<1>}	C[5](C[5]B[5]HH)(C[5]P[5]HH)(H)2{2|C<3>,2|C<4>}	P[5](B[5]C[6a]2C[5])(C[5]C[5]HH)(CCHH)(CC3){4|C<3>,4|H<1>}	106.6770	0.000	1	106.6770	0.000	1	106.6770	0.000	1	108.5759	3.102	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:B-4:C-4:	C[5](C[5]C[5]HH)(P[5]C[5]BC)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3)	C[5](C[5]C[5]HH)(P[5]C[5]BC)(H)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2{1|B<4>,1|H<1>,2|C<4>}	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3){1|C<4>,1|P<4>,5|H<1>}	106.6820	0.000	1	106.6820	0.000	1	106.1970	0.470	2	108.5759	3.102	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	C[5]-4:P[5]-4:H-1:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:B-4:C-4:	C[5](C[5]C[5]HH)(P[5]C[5]BC)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2	P[5](C[5]C[5]CH)(C[5]C[5]HH)(BH3)(CC3)	C[5](C[5]C[5]HH)(P[5]C[5]BC)(H)2{1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(H)2{1|B<4>,1|H<1>,2|C<4>}	P[5](C[5]C[5]CH)(C[5]C[5]HH)(BH3)(CC3){4|H<1>}	105.7120	0.000	1	105.7120	0.000	1	106.1970	0.470	2	108.5759	3.102	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:C[6]-4:C[6]-4:	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2	P[5](B[5]P[5]BrH)(C[5]C[5]HH)(C[6]C[6]2H)2	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2{1|Br<1>,3|H<1>,6|C<4>}	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2{1|Br<1>,3|H<1>,6|C<4>}	P[5](B[5]P[5]BrH)(C[5]C[5]HH)(C[6]C[6]2H)2{10|H<1>,6|C<4>}	109.3662	0.493	4	109.3662	0.243	4	109.6853	0.407	6	108.5759	3.102	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	4:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:C[6]-4:C[6]-4:	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2	P[5](B[5]P[5]HH)(C[5]C[5]HH)(C[6]C[6]2H)2	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2{4|H<1>,6|C<4>}	C[5](P[5]B[5]C[6]2)(C[5]P[5]HH)(H)2{4|H<1>,6|C<4>}	P[5](B[5]P[5]HH)(C[5]C[5]HH)(C[6]C[6]2H)2{10|H<1>,6|C<4>}	110.3235	0.291	2	110.3235	0.084	2	109.6853	0.407	6	108.5759	3.102	9	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	6:3:3:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Ge[5]-6:C[6a]-3:C[6a]-3:C[5]-4:	C[5](P[5]C[6a]2Ge[5])(C[5]P[5]HH)(H)2	C[5](P[5]C[6a]2Ge[5])(C[5]P[5]HH)(H)2	P[5](Ge[5]P[5]F4)(C[6a]C[6a]2)2(C[5]C[5]HH)	C[5](P[5]C[6a]2Ge[5])(C[5]P[5]HH)(H)2{4|F<1>,6|C<3>}	C[5](P[5]C[6a]2Ge[5])(C[5]P[5]HH)(H)2{4|F<1>,6|C<3>}	P[5](Ge[5]P[5]F4)(C[6a]C[6a]2)2(C[5]C[5]HH){6|C<3>,6|H<1>}	112.2775	0.267	2	112.2775	0.071	2	112.2775	0.071	2	112.2775	0.071	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	6:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Si[5]-6:C[5]-4:C-4:C-4:	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CCHH)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Br<1>,2|C<4>}	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Br<1>,2|C<4>}	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CCHH)2{2|C<4>,2|H<1>}	110.9970	0.000	1	110.9970	0.000	1	110.6810	0.748	5	110.6810	0.748	5	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	6:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Si[5]-6:C[5]-4:C-4:C-4:	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CH3)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Br<1>,2|C<4>}	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Br<1>,2|C<4>}	P[5](Si[5]P[5]Br4)(C[5]C[5]HH)(CH3)2{2|C<4>,2|H<1>}	110.8440	0.000	1	110.8440	0.000	1	110.6810	0.748	5	110.6810	0.748	5	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	6:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Si[5]-6:C[5]-4:C-4:C-4:	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CCHH)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Cl<1>,2|C<4>}	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Cl<1>,2|C<4>}	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CCHH)2{2|C<4>,2|H<1>}	111.1860	0.000	1	111.1860	0.000	1	110.6810	0.748	5	110.6810	0.748	5	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	6:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Si[5]-6:C[5]-4:C-4:C-4:	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CH3)2	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Cl<1>,2|C<4>}	C[5](P[5]Si[5]CC)(C[5]P[5]HH)(H)2{4|Cl<1>,2|C<4>}	P[5](Si[5]P[5]Cl4)(C[5]C[5]HH)(CH3)2{2|C<4>,2|H<1>}	110.1890	1.458	2	110.1890	2.126	2	110.6810	0.748	5	110.6810	0.748	5	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	7:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Nb[5]-7:C[5]-4:C-4:C-4:	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CCHH)2	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2{3|Cl<1>,1|O<1>,1|P<4>,2|C<4>}	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2{3|Cl<1>,1|O<1>,1|P<4>,2|C<4>}	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CCHH)2{2|C<4>,2|H<1>}	108.9175	0.216	2	108.9175	0.047	2	108.4218	0.376	4	108.4218	0.376	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	7:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Nb[5]-7:C[5]-4:C-4:C-4:	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CH3)2	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2{3|Cl<1>,1|O<1>,1|P<4>,2|C<4>}	C[5](P[5]Nb[5]CC)(C[5]P[5]HH)(H)2{3|Cl<1>,1|O<1>,1|P<4>,2|C<4>}	P[5](Nb[5]P[5]Cl3OP)(C[5]C[5]HH)(CH3)2{2|C<4>,2|H<1>}	107.9260	0.313	2	107.9260	0.098	2	108.4218	0.376	4	108.4218	0.376	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	8:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Nb[5,5]-8:C[5]-4:C-4:C-4:	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2	P[5](Nb[5,5]P[5]3Br4)(C[5]C[5]HH)(CH3)2	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2{4|Br<1>,2|C<4>,2|P<4>}	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2{4|Br<1>,2|C<4>,2|P<4>}	P[5](Nb[5,5]P[5]3Br4)(C[5]C[5]HH)(CH3)2{2|H<1>,8|C<4>}	109.0714	0.351	5	109.0714	0.123	5	109.1894	0.148	7	109.1894	0.148	7	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:1:1:	8:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	P[5]-4:C[5]-4:H-1:H-1:	Nb[5,5]-8:C[5]-4:C-4:C-4:	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2	P[5](Nb[5,5]P[5]3Cl4)(C[5]C[5]HH)(CH3)2	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2{4|Cl<1>,2|C<4>,2|P<4>}	C[5](P[5]Nb[5,5]CC)(C[5]P[5]HH)(H)2{4|Cl<1>,2|C<4>,2|P<4>}	P[5](Nb[5,5]P[5]3Cl4)(C[5]C[5]HH)(CH3)2{2|H<1>,8|C<4>}	109.4845	0.387	2	109.4845	0.150	2	109.1894	0.148	7	109.1894	0.148	7	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:2:1:	3:3:4:2:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-2:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-2:	C[5](P[5]C[6a]2N[5])(C[5]C[5]CH)(H)2	C[5](C[5]C[6a]2N[5])(C[5]P[5]HH)(CN)(H)	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]C[5])	C[5](P[5]C[6a]2N[5])(C[5]C[5]CH)(H)2{6|C<3>}	C[5](C[5]C[6a]2N[5])(C[5]P[5]HH)(CN)(H){6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]C[5]){1|C<2>,5|H<1>,6|C<3>}	100.5540	0.000	1	100.5540	0.000	1	100.5540	0.000	1	100.5540	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:4:1:	3:3:4:3:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:Si-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]SiH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(SiC3)(H)	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]SiH)(H)2{1|O<1>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(SiC3)(H){1|O<1>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]O){1|Si<4>,1|H<1>,4|C<4>,6|C<3>}	103.1430	0.000	1	102.5665	0.665	2	102.5665	0.665	2	102.5665	0.665	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:4:1:	3:3:4:3:	P[5]-4:C[5]-4:H-1:H-1:	B[5]-4:C[5]-4:Si-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]SiH)(H)2	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(SiC3)(H)	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]SiH)(H)2{1|O<2>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]HH)(SiC3)(H){1|O<2>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]HH)(N[5]B[5]O){1|Si<4>,1|H<1>,4|C<4>,6|C<3>}	101.9900	0.000	1	102.5665	0.665	2	102.5665	0.665	2	102.5665	0.665	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:4:1:	3:3:4:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[5]-4:C[5]-4:	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(H)2	C[5](C[5]C[5]BH)(C[5]P[5]HH)(CH3)(H)	P[5](C[6a]C[6a]2)2(C[5]C[5]BH)(C[5]C[5]HH)	C[5](P[5]C[6a]2C[5])(C[5]C[5]CH)(H)2{1|B<3>,1|B<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5]BH)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,2|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]BH)(C[5]C[5]HH){1|B<3>,1|C<4>,4|C<3>,6|H<1>}	103.6225	1.589	2	103.6225	2.525	2	103.6225	2.525	2	103.6225	2.525	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:4:1:	3:4:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:B-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5](P[5]C[6a]C[5]H)(C[5]C[5]BH)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(BC[6a]2C)(H)	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(H)	C[5](P[5]C[6a]C[5]H)(C[5]C[5]BH)(H)2{2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(BC[6a]2C)(H){1|C<3>,3|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(H){1|B<4>,3|H<1>,4|C<3>}	105.2390	0.000	1	105.2390	0.000	1	105.2390	0.000	1	105.2390	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:4:1:	3:4:4:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:B-4:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5](P[5]C[6a]C[5]C)(C[5]C[5]BH)(H)2	C[5](C[5]C[5]HH)(C[5]P[5]HH)(BC[6a]2O)(H)	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH)	C[5](P[5]C[6a]C[5]C)(C[5]C[5]BH)(H)2{2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]HH)(BC[6a]2O)(H){1|C<3>,1|C<4>,2|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]HH)2(CC[6a]CH){1|B<4>,3|H<1>,4|C<3>}	105.9360	0.000	1	105.9360	0.000	1	105.9360	0.000	1	105.9360	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:4:1:	4:3:3:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:C[5]-4:	C[5](P[5]C[5,5]C[6a]2)(C[5]C[5,5]CH)(H)2	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H)	P[5](C[5,5]B[3,5]C[5,5]H)(C[6a]C[6a]2)2(C[5]C[5]HH)	C[5](P[5]C[5,5]C[6a]2)(C[5]C[5,5]CH)(H)2{2|B<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,1|O<3>,4|C<3>}	P[5](C[5,5]B[3,5]C[5,5]H)(C[6a]C[6a]2)2(C[5]C[5]HH){1|B<4>,1|O<3>,2|C<4>,5|C<3>,6|H<1>}	106.3710	0.000	1	106.3710	0.000	1	106.8535	0.466	2	106.8535	0.466	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	4:4:4:1:	4:3:3:4:	P[5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5,5]-4:C[6a]-3:C[6a]-3:C[5]-4:	C[5](P[5]C[5,5]C[6a]2)(C[5]C[5,5]CH)(H)2	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H)	P[5](C[5,5]C[5,5]B[5]H)(C[6a]C[6a]2)2(C[5]C[5]HH)	C[5](P[5]C[5,5]C[6a]2)(C[5]C[5,5]CH)(H)2{2|B<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,5]B[5]H)(C[5]P[5]HH)(CH3)(H){1|B<4>,1|H<1>,1|O<3>,4|C<3>}	P[5](C[5,5]C[5,5]B[5]H)(C[6a]C[6a]2)2(C[5]C[5]HH){1|B<4>,1|C<4>,1|O<3>,6|C<3>,6|H<1>}	107.3360	0.000	1	107.3360	0.000	1	106.8535	0.466	2	106.8535	0.466	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:1:1:	6:4:4:1:	6:3:4:1:	P[5]-4:C[5]-4:H-1:H-1:	C[5x3,6x5,20x6]-6:C[5]-4:C-4:H-1:	C[5x3,6x5,20x6]-6:C[6a]-3:C[5]-4:O-1:	C[5](P[5]C[5x3,6x5,20x6]C[6a]O)(C[5]C[5x3,6x5,20x6]CH)(H)2	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]P[5]HH)(CCHH)(H)	P[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[6a]C[6a]2)(C[5]C[5]HH)(O)	C[5](P[5]C[5x3,6x5,20x6]C[6a]O)(C[5]C[5x3,6x5,20x6]CH)(H)2{2|C<3>,6|B<6>}	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[5]P[5]HH)(CCHH)(H){1|C<3>,1|O<1>,4|H<1>,5|B<6>}	P[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]4C[5x3,6x5,20x6])(C[6a]C[6a]2)(C[5]C[5]HH)(O){1|C<4>,2|C<3>,5|B<6>,7|H<1>}	112.2050	0.000	1	112.2050	0.000	1	112.2050	0.000	1	112.2050	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:3:1:	4:4:1:1:	3:3:4:2:	P[5]-4:C[5]-4:C-3:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5](P[5]C[6a]2O[5])(C[5]B[5]HH)(CCC)(H)	C[5](B[5]C[6a]2O[5])(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]B[5])	C[5](P[5]C[6a]2O[5])(C[5]B[5]HH)(CCC)(H){6|C<3>}	C[5](B[5]C[6a]2O[5])(C[5]P[5]CH)(H)2{6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(O[5]B[5]){2|H<1>,4|C<4>,6|C<3>}	101.0420	0.000	1	101.0420	0.000	1	101.0420	0.000	1	101.0420	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:3:1:	4:4:1:1:	3:4:3:1:	P[5]-4:C[5]-4:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	N[5,5]-3:C[5]-4:C[6a]-3:Se-1:	C[5](P[5]N[5,5]C[6a]Se)(C[5]C[5,5]HH)(C[6a]C[6a]2)(H)	C[5](C[5,5]N[5,5]Se[5]C)(C[5]C[6a]P[5]H)(H)2	P[5](N[5,5]C[5,5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(Se)	C[5](P[5]N[5,5]C[6a]Se)(C[5]C[5,5]HH)(C[6a]C[6a]2)(H){1|Se<2>,1|C<4>,1|N<2>,2|H<1>,4|C<3>}	C[5](C[5,5]N[5,5]Se[5]C)(C[5]C[6a]P[5]H)(H)2{1|Se<1>,1|N<2>,4|C<3>}	P[5](N[5,5]C[5,5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(Se){1|Se<2>,1|C<4>,4|H<1>,5|C<3>}	103.4885	2.473	2	103.4885	6.115	2	102.9773	3.841	3	102.9773	3.841	3	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:3:1:	4:4:1:1:	3:4:3:1:	P[5]-4:C[5]-4:C[6a]-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	N[5,5]-3:C[5]-4:C[6a]-3:Se-1:	C[5](P[5]N[5,5]C[6a]Se)(C[5]C[5,5]HH)(C[6a]C[6a]2)(H)	C[5](C[5,5]N[5,5]Se[5]H)(C[5]C[6a]P[5]H)(H)2	P[5](N[5,5]C[5,5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(Se)	C[5](P[5]N[5,5]C[6a]Se)(C[5]C[5,5]HH)(C[6a]C[6a]2)(H){1|Se<2>,1|N<2>,3|H<1>,4|C<3>}	C[5](C[5,5]N[5,5]Se[5]H)(C[5]C[6a]P[5]H)(H)2{1|Se<1>,1|N<2>,4|C<3>}	P[5](N[5,5]C[5,5]N[5])(C[5]C[6a]C[5]H)(C[6a]C[6a]2)(Se){1|Se<2>,5|C<3>,5|H<1>}	101.9550	0.000	1	101.9550	0.000	1	102.9773	3.841	3	102.9773	3.841	3	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:3:1:	4:4:4:1:	3:4:2:1:	P[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[5]-4:Se[5]-2:Se-1:	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H)	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H)	P[5](C[6a]C[6a]2)(C[5]C[5]HN)(Se[5]C[5])(Se)	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H){1|Se<1>,3|C<3>}	P[5](C[6a]C[6a]2)(C[5]C[5]HN)(Se[5]C[5])(Se){1|C<4>,3|C<3>,4|H<1>}	106.6990	0.000	1	106.6990	0.000	1	106.6990	0.000	1	106.6990	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	3:4:1:1:	3:3:4:4:	P[5]-4:C[5]-4:C-4:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:B-4:	C[5](P[5]C[5,6a]C[6a]B)(C[5]C[5,6a]HH)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CH)(H)2	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(BH3)	C[5](P[5]C[5,6a]C[6a]B)(C[5]C[5,6a]HH)(CH3)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]P[5]CH)(H)2{1|B<4>,1|H<1>,3|C<3>}	P[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]CH)(BH3){4|C<3>,5|H<1>}	104.2260	0.000	1	104.2260	0.000	1	104.2260	0.000	1	104.2260	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:3:4:3:	P[5]-4:C[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(N[5]B[5]N)	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H){1|N<2>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|N<2>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(N[5]B[5]N){2|H<1>,4|F<1>,6|C<3>}	100.2920	0.000	1	100.2920	0.000	1	99.9254	1.087	3	99.9254	1.087	3	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:3:4:3:	P[5]-4:C[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(N[5]B[5]O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H){1|O<1>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|O<1>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(N[5]B[5]O){2|H<1>,4|C<4>,6|C<3>}	100.7350	0.000	1	99.7422	1.972	2	99.9254	1.087	3	99.9254	1.087	3	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:3:4:3:	P[5]-4:C[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(N[5]B[5]O)	C[5](P[5]C[6a]2N[5])(C[5]B[5]HH)(CH3)(H){1|O<2>,6|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|O<2>,6|C<3>}	P[5](C[6a]C[6a]2)2(C[5]C[5]CH)(N[5]B[5]O){2|H<1>,4|C<4>,6|C<3>}	98.7493	0.000	1	99.7422	1.972	2	99.9254	1.087	3	99.9254	1.087	3	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:C[5]-4:O-1:	C[5](P[5]C[5a]C[5]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)2(O)	C[5](P[5]C[5a]C[5]O)(C[5]C[5]HH)(CH3)(H){1|C<3>,1|C<4>,1|S<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	P[5](C[5a]C[5a]S[5a])(C[5]C[5]CH)2(O){1|P<3>,2|C<3>,4|H<1>}	101.3066	3.422	2	101.3066	11.707	2	101.3066	11.707	2	103.1863	3.452	15	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:B-1:	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(B)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|B<1>,1|C<3>,2|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(B){2|C<3>,6|H<1>}	105.2900	0.185	2	105.2900	0.034	2	105.2900	0.034	2	103.1863	3.452	15	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH)(O)	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|O<1>,2|C<4>}	P[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH)(O){1|P<3>,2|C<3>,5|H<1>}	100.6130	0.767	2	100.6130	0.588	2	102.7560	4.250	5	103.1863	3.452	15	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)2(O)	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)2(O){2|C<3>,6|H<1>}	104.1795	1.051	2	104.1795	1.106	2	102.7560	4.250	5	103.1863	3.452	15	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CHHO)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(O)	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CHHO)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|O<1>,2|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(O){2|C<3>,6|H<1>}	104.1950	0.000	1	104.1950	0.000	1	102.7560	4.250	5	103.1863	3.452	15	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:S-1:	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(S)	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|S<1>,2|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(S){1|P<4>,2|C<3>,5|H<1>}	102.8250	0.532	2	102.8250	0.283	2	103.4703	0.451	6	103.1863	3.452	15	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:S-1:	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)2(S)	C[5](P[5]C[6a]C[5]S)(C[5]C[5]HH)(CH3)(H){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|C<3>,1|C<4>,1|H<1>,1|S<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)2(S){2|C<3>,6|H<1>}	103.7930	0.492	4	103.7930	0.242	4	103.4703	0.451	6	103.1863	3.452	15	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:4:	C[5]-4:P[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:C-4:	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	P[5](N[5]C[6a]B[5])(C[5]C[5]CH)(CC3)2	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H){3|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{2|C<4>,5|C<3>}	P[5](N[5]C[6a]B[5])(C[5]C[5]CH)(CC3)2{2|H<1>,4|C<3>}	103.5350	0.000	1	103.5350	0.000	1	102.7455	1.247	2	102.2490	0.482	6	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:4:	C[5]-4:P[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:C-4:	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	P[5](N[5]C[6a]B[5])(C[5]C[5]CH)(CCCH)2	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CCHH)(H){3|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{2|C<4>,5|C<3>}	P[5](N[5]C[6a]B[5])(C[5]C[5]CH)(CCCH)2{2|H<1>,4|C<3>}	101.9560	0.000	1	101.9560	0.000	1	102.7455	1.247	2	102.2490	0.482	6	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	3:4:4:4:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:B-4:	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(BH3)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H){2|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|B<4>,1|C<3>,2|H<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HH)(BH3){2|C<3>,6|H<1>}	102.0007	0.377	4	102.0007	0.142	4	102.0007	0.142	4	102.2490	0.482	6	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	4:3:4:4:	C[5]-4:P[5]-4:C-4:H-1:	B[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CH3)(H)	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2	P[5](C[5]C[5]CH)(N[5]B[5]Si)(CC3)2	C[5](C[5]B[5]HH)(P[5]N[5]CC)(CH3)(H){1|Si<4>,2|C<3>}	C[5](B[5]C[6a]2N[5])(C[5]P[5]CH)(H)2{1|Si<4>,2|C<4>,4|C<3>}	P[5](C[5]C[5]CH)(N[5]B[5]Si)(CC3)2{2|C<3>,2|H<1>}	104.1770	0.000	1	104.1770	0.000	1	104.1770	0.000	1	104.1770	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	4:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:Se-1:	C[5](P[5]C[5]SeC)(C[5]C[5]HH)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[5]C[5]CH)2(CCHH)(Se)	C[5](P[5]C[5]SeC)(C[5]C[5]HH)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Se<1>,1|H<1>,2|C<4>}	P[5](C[5]C[5]CH)2(CCHH)(Se){4|H<1>}	101.7707	1.162	4	101.7707	1.351	4	101.7707	1.351	4	102.6211	1.707	8	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	4:4:4:1:	P[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C[5]-4:Se-1:	C[5](P[5]C[5]2Se)(C[5]C[5]HH)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[5]C[5]2Fe)(C[5]C[5]CH)2(Se)	C[5](P[5]C[5]2Se)(C[5]C[5]HH)(CH3)(H){1|Fe<10>,3|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|Se<1>,1|H<1>,2|C<4>}	P[5](C[5]C[5]2Fe)(C[5]C[5]CH)2(Se){2|C<4>,6|H<1>}	103.4715	0.839	4	103.4715	0.703	4	103.4715	0.703	4	102.6211	1.707	8	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:C[5]-4:P[5]-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:B-4:C-4:	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(P[5]C[5]BC)(H)	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(H)2	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3)	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(P[5]C[5]BC)(H){1|B<4>,3|C<4>,6|H<1>}	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(H)2{1|B<4>,1|P<4>,2|C<4>,3|H<1>}	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3){1|C<4>,1|P<4>,5|H<1>}	102.7020	0.000	1	102.7020	0.000	1	102.7020	0.000	1	102.2200	1.401	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:P[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:B-4:C-4:	C[5](C[5]C[5]HH)(P[5]C[5]BC)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[5]C[5]CH)(C[5]C[5]HH)(BH3)(CC3)	C[5](C[5]C[5]HH)(P[5]C[5]BC)(CH3)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|B<4>,1|C<4>,2|H<1>}	P[5](C[5]C[5]CH)(C[5]C[5]HH)(BH3)(CC3){4|H<1>}	103.5300	0.000	1	103.5300	0.000	1	103.5300	0.000	1	102.2200	1.401	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:1:1:	4:4:4:4:	C[5]-4:P[5]-4:C-4:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(P[5]C[5]CC)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2	P[5](C[5]C[5]CH)2(CHHO)2	C[5](C[5]C[5]HH)(P[5]C[5]CC)(CCHH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CH)(H)2{1|H<1>,3|C<4>}	P[5](C[5]C[5]CH)2(CHHO)2{4|H<1>}	101.3240	0.805	2	101.3240	0.648	2	101.3240	0.648	2	102.2200	1.401	4	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:3:1:	3:3:4:4:	P[5]-4:C[5]-4:B-4:H-1:	C[5]-4:C[5]-4:B-3:H-1:	C[6a]-3:C[6a]-3:C[5]-4:C[5]-4:	C[5](P[5]C[6a]2C[5])(C[5]C[5]BH)(BC[6a]2H)(H)	C[5](C[5]C[5]CH)(C[5]P[5]BH)(BC[6a]2)(H)	P[5](C[6a]C[6a]2)2(C[5]C[5]BH)(C[5]C[5]HH)	C[5](P[5]C[6a]2C[5])(C[5]C[5]BH)(BC[6a]2H)(H){1|C<4>,3|H<1>,4|C<3>}	C[5](C[5]C[5]CH)(C[5]P[5]BH)(BC[6a]2)(H){2|C<3>,2|H<1>}	P[5](C[6a]C[6a]2)2(C[5]C[5]BH)(C[5]C[5]HH){1|B<3>,1|C<4>,4|C<3>,6|H<1>}	102.6690	0.660	2	102.6690	0.436	2	102.6690	0.436	2	102.6690	0.436	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:1:	4:4:4:1:	4:4:4:4:	C[5]-4:C[5]-4:P[5]-4:H-1:	C[5]-4:C[5]-4:P[5]-4:H-1:	C[5]-4:C[5]-4:B-4:C-4:	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(P[5]C[5]BC)(H)	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(P[5]C[5]BC)(H)	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3)	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(P[5]C[5]BC)(H){1|B<4>,3|C<4>,6|H<1>}	C[5](C[5]C[5]P[5]H)(C[5]C[5]HH)(P[5]C[5]BC)(H){1|B<4>,3|C<4>,6|H<1>}	P[5](C[5]C[5]2H)(C[5]C[5]HH)(BH3)(CC3){1|C<4>,1|P<4>,5|H<1>}	115.5700	0.000	1	115.5700	0.000	1	115.5700	0.000	1	115.5700	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:2:	4:4:1:1:	4:4:2:1:	C[5]-4:P[5]-4:C-4:O-2:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[5]-4:O-2:O-1:	C[5](C[5]C[5,6]HH)(P[5]C[5,6]OO)(CH3)(OH)	C[5](C[5,6]C[5,6]C[6]H)(C[5]P[5]CO)(H)2	P[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CO)(OH)(O)	C[5](C[5]C[5,6]HH)(P[5]C[5,6]OO)(CH3)(OH){1|H<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]P[5]CO)(H)2{1|O<1>,2|C<4>,2|H<1>,2|O<2>}	P[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]CO)(OH)(O){2|C<4>,5|H<1>}	101.2250	0.000	1	101.2250	0.000	1	101.2250	0.000	1	101.2250	0.000	1	105.9585	12.993	162	104.5293	19.186	226
474	474	955	5:SP3_SP3_SP3	C[5]	C[5]	P[5]	4:4:4:4:	4:4:1:1:	3:4:4:1:	P[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-1:	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)2	C[5](C[5]C[5]HH)(C[5]P[5]CC)(H)2	P[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH)(O)	C[5](P[5]C[6a]C[5]O)(C[5]C[5]HH)(CH3)2{1|C<4>,2|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]P[5]CC)(H)2{1|C<3>,1|C<4>,1|H<1>,1|O<1>}	P[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]CH)(O){1|P<3>,2|C<3>,5|H<1>}	102.6295	0.663	2	102.6295	0.439	2	102.6295	0.439	2	102.6295	0.439	2	105.9585	12.993	162	104.5293	19.186	226
474	474	955	6:SP3_SP3_SP3	C[5,4x6]	C[5,5x6]	P[5,5,3x6]	4:4:3:3:	4:4:4:3:	4:4:2:1:	C[5,5x6]-4:P[5,5,3x6]-4:C[6,6]-3:C[6a]-3:	C[5,4x6]-4:P[5,5,3x6]-4:C[5x6]-4:C[6a]-3:	C[5,4x6]-4:C[5,5x6]-4:O[5,5]-2:O-1:	C[5,4x6](C[5,5x6]P[5,5,3x6]C[5x6]C[6a])(P[5,5,3x6]C[5,5x6]O[5,5]O)(C[6,6]C[6,6]H)(C[6a]C[6a]2)	C[5,5x6](C[5,4x6]P[5,5,3x6]C[6,6]C[6a])(P[5,5,3x6]C[5,4x6]O[5,5]O)(C[5x6]C[5x6]C[6,6]H)(C[6a]C[6a]2)	P[5,5,3x6](C[5,4x6]C[5,5x6]C[6,6]C[6a])(C[5,5x6]C[5,4x6]C[5x6]C[6a])(O[5,5]P[5,5,3x6])(O)	C[5,4x6](C[5,5x6]P[5,5,3x6]C[5x6]C[6a])(P[5,5,3x6]C[5,5x6]O[5,5]O)(C[6,6]C[6,6]H)(C[6a]C[6a]2){1|O<1>,2|C<4>,3|H<1>,7|C<3>}	C[5,5x6](C[5,4x6]P[5,5,3x6]C[6,6]C[6a])(P[5,5,3x6]C[5,4x6]O[5,5]O)(C[5x6]C[5x6]C[6,6]H)(C[6a]C[6a]2){1|C<4>,1|O<1>,4|H<1>,8|C<3>}	P[5,5,3x6](C[5,4x6]C[5,5x6]C[6,6]C[6a])(C[5,5x6]C[5,4x6]C[5x6]C[6a])(O[5,5]P[5,5,3x6])(O){1|C<4>,1|O<1>,2|H<1>,8|C<3>}	99.8657	0.614	4	99.8657	0.376	4	99.8657	0.376	4	99.8657	0.376	4	99.8657	0.376	4	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,5,6]	C[5,5,6]	P[5,5,6]	4:4:4:1:	4:4:3:1:	4:3:4:1:	C[5,5,6]-4:P[5,5,6]-4:C[5]-4:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:C[5,6]-3:C[5,5]-4:S-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(C[5]O[5]HO)(H)	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,5,6]P[5,5,6]C[5]H)(C[5]O[5]O)(H)	P[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(S)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(C[5]O[5]HO)(H){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,5,6]P[5,5,6]C[5]H)(C[5]O[5]O)(H){1|C<3>,1|C<4>,1|O<2>,1|S<1>,3|H<1>}	P[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(S){1|N<2>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	103.4800	0.000	1	103.4800	0.000	1	103.4800	0.000	1	103.4800	0.000	1	103.4800	0.000	1	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,5,6]	C[5,6]	P[5,6]	4:4:4:1:	4:3:1:1:	4:3:4:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a,6a]C[6a])(C[5,6]C[5,5,6]HH)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H){1|S<4>,2|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a,6a]C[6a])(C[5,6]C[5,5,6]HH)(O){1|N<3>,3|C<3>,6|H<1>}	111.0775	0.814	2	111.0775	0.662	2	111.0775	0.662	2	111.0775	0.662	2	108.1896	4.199	7	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,5,6]	C[5,6]	P[5,6]	4:4:4:1:	4:3:1:1:	4:4:3:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:N[5,6]-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]N[5,6]HH)(H){1|S<4>,2|C<3>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(N[5,6]C[5,5,6]S)(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){1|N<3>,2|C<3>,7|H<1>}	106.5660	0.000	1	106.5660	0.000	1	106.5660	0.000	1	106.5660	0.000	1	108.1896	4.199	7	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,5,6]	C[5,6]	P[5,6]	4:4:4:1:	4:4:1:1:	4:4:3:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]CH)(H)2	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]HH)(H){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]CH)(H)2{1|C<3>,1|O<1>,2|C<4>,2|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){2|C<3>,2|C<4>,6|H<1>}	107.4260	0.028	3	107.4260	0.001	3	107.1515	0.302	4	107.1515	0.302	4	108.1896	4.199	7	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,5,6]	C[5,6]	P[5,6]	4:4:4:1:	4:4:1:1:	4:4:3:1:	P[5,6]-4:C[5,5]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H)	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]HH)(H)2	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,5,6](P[5,6]C[5,6]C[6a]O)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(H){2|C<3>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]P[5,6]H)(C[5,6]C[5,5,6]HH)(H)2{1|C<3>,1|C<4>,1|O<1>,3|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){1|C<4>,2|C<3>,7|H<1>}	106.3280	0.000	1	106.3280	0.000	1	107.1515	0.302	4	107.1515	0.302	4	108.1896	4.199	7	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,5x6]	C[5,4x6]	P[5,5,3x6]	4:4:4:3:	4:4:3:3:	4:4:2:1:	C[5,4x6]-4:P[5,5,3x6]-4:C[5x6]-4:C[6a]-3:	C[5,5x6]-4:P[5,5,3x6]-4:C[6,6]-3:C[6a]-3:	C[5,4x6]-4:C[5,5x6]-4:O[5,5]-2:O-1:	C[5,5x6](C[5,4x6]P[5,5,3x6]C[6,6]C[6a])(P[5,5,3x6]C[5,4x6]O[5,5]O)(C[5x6]C[5x6]C[6,6]H)(C[6a]C[6a]2)	C[5,4x6](C[5,5x6]P[5,5,3x6]C[5x6]C[6a])(P[5,5,3x6]C[5,5x6]O[5,5]O)(C[6,6]C[6,6]H)(C[6a]C[6a]2)	P[5,5,3x6](C[5,4x6]C[5,5x6]C[6,6]C[6a])(C[5,5x6]C[5,4x6]C[5x6]C[6a])(O[5,5]P[5,5,3x6])(O)	C[5,5x6](C[5,4x6]P[5,5,3x6]C[6,6]C[6a])(P[5,5,3x6]C[5,4x6]O[5,5]O)(C[5x6]C[5x6]C[6,6]H)(C[6a]C[6a]2){1|C<4>,1|O<1>,4|H<1>,8|C<3>}	C[5,4x6](C[5,5x6]P[5,5,3x6]C[5x6]C[6a])(P[5,5,3x6]C[5,5x6]O[5,5]O)(C[6,6]C[6,6]H)(C[6a]C[6a]2){1|O<1>,2|C<4>,3|H<1>,7|C<3>}	P[5,5,3x6](C[5,4x6]C[5,5x6]C[6,6]C[6a])(C[5,5x6]C[5,4x6]C[5x6]C[6a])(O[5,5]P[5,5,3x6])(O){1|C<4>,1|O<1>,2|H<1>,8|C<3>}	104.3042	0.767	4	104.3042	0.589	4	104.3042	0.589	4	104.3042	0.589	4	104.3042	0.589	4	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,5,6]	4:4:1:1:	4:4:2:4:	4:4:4:1:	C[5,5,6]-4:P[5,5,6]-4:H-1:H-1:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,5]-4:C[5,6]-4:C[5,6]-4:S-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(H)2	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3)	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S)	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(H)2{3|H<1>,4|C<4>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]HH)(O[5]C[5])(CH3){1|C<4>,1|S<1>,5|H<1>}	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S){1|H<1>,1|O<2>,3|C<4>}	104.2284	0.518	5	104.2284	0.268	5	104.2284	0.268	5	104.2284	0.268	5	103.3696	0.678	14	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,5,6]	4:4:3:1:	4:4:2:4:	4:4:4:1:	C[5,5,6]-4:P[5,5,6]-4:C[6a]-3:H-1:	C[3x5,6]-4:C[5,6]-4:O[5]-2:C-4:	C[5,6]-4:C[5,5]-4:C[5,6]-4:S-1:	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(C[6a]C[6a]2)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3)	P[5,5,6](C[5,6]C[5,5,6]C[6a]H)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(S)	C[5,6](C[5,5,6]C[3x5,6]O[5]C)(P[5,5,6]C[5,5]C[5,6]S)(C[6a]C[6a]2)(H){2|C<3>,4|C<4>,5|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]C[6a]H)(O[5]C[5])(CH3){1|C<4>,1|S<1>,2|C<3>,5|H<1>}	P[5,5,6](C[5,6]C[5,5,6]C[6a]H)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(S){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	102.8855	0.132	2	102.8855	0.017	2	102.8855	0.017	2	102.8855	0.017	2	103.3696	0.678	14	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:P[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:S-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H){1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S){1|H<1>,1|O<2>,3|C<4>}	102.8957	0.652	4	102.8957	0.425	4	102.7736	0.393	5	102.8946	0.331	7	103.3696	0.678	14	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:P[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:S-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHP)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHP)(H){1|O<2>,2|C<4>,6|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	P[5,5,6](C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(C[5,6]C[5,5,6]HH)(S){1|H<1>,1|O<2>,3|C<4>}	102.2850	0.000	1	102.2850	0.000	1	102.7736	0.393	5	102.8946	0.331	7	103.3696	0.678	14	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,5,6]	4:4:4:1:	4:4:4:1:	4:4:4:1:	C[5,5,6]-4:P[5,5,6]-4:C-4:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:S-1:	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H)	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H)	P[5,5,6](C[5,6]C[5,5,6]C[6a]H)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(S)	C[5,6](C[5,5,6]C[3x5,6]C[5]H)(P[5,5,6]C[5,5]C[5,6]S)(CHHO)(H){1|C<3>,1|O<2>,2|C<4>,5|H<1>}	C[5,5,6](C[3x5,6]C[5,5,6]C[5,5]C)(C[5,6]P[5,5,6]CH)(C[5]O[5]HH)(H){1|S<1>,2|C<4>,2|H<1>}	P[5,5,6](C[5,6]C[5,5,6]C[6a]H)(C[5,5]C[3x5,6]HH)(C[5,6]C[5,5,6]CH)(S){1|H<1>,1|O<2>,2|C<3>,3|C<4>}	103.1970	0.392	2	103.1970	0.153	2	103.1970	0.153	2	102.8946	0.331	7	103.3696	0.678	14	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,6]	4:4:1:1:	4:4:3:1:	4:3:4:1:	C[5,5,6]-4:P[5,6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:N[5,6]-3:H-1:	C[5,5,6]-4:C[6a]-3:C[5,6]-4:O-1:	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H)	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a,6a]C[6a])(C[5,6]C[5,5,6]HH)(O)	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2{1|C<4>,1|S<4>,2|C<3>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]P[5,6]HH)(N[5,6]C[5,6]S)(H){1|C<3>,1|O<1>,3|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[6a]C[6a,6a]C[6a])(C[5,6]C[5,5,6]HH)(O){1|N<3>,3|C<3>,6|H<1>}	103.2005	0.129	2	103.2005	0.017	2	103.2005	0.017	2	103.2005	0.017	2	103.3413	0.080	6	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,6]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:P[5,6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H)	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2{2|C<3>,3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]CH)(C[5,6]P[5,6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){2|C<3>,2|C<4>,6|H<1>}	103.5520	0.207	3	103.5520	0.043	3	103.4117	0.107	4	103.4117	0.107	4	103.3413	0.080	6	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,5,6]	P[5,6]	4:4:1:1:	4:4:4:1:	4:4:3:1:	C[5,5,6]-4:P[5,6]-4:H-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]P[5,6]HH)(H)	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(P[5,6]C[5,5,6]C[6a]O)(H)2{1|C<4>,2|C<3>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]P[5,6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	P[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(C[6a]C[6a]2)(O){1|C<4>,2|C<3>,7|H<1>}	102.9910	0.000	1	102.9910	0.000	1	103.4117	0.107	4	103.4117	0.107	4	103.3413	0.080	6	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,6]	P[5,5,6]	4:4:4:1:	4:4:4:1:	3:4:4:1:	P[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-3:C[5,5]-4:C[5,6]-4:S-1:	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	P[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(S)	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	P[5,5,6](C[5,6]C[5,6]C[6a])(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(S){1|H<1>,2|C<3>,3|C<4>}	102.4710	0.000	1	102.4710	0.000	1	102.4710	0.000	1	102.4710	0.000	1	102.5220	0.005	2	103.9409	6.529	38
474	474	955	6:SP3_SP3_SP3	C[5,6]	C[5,6]	P[5,5,6]	4:4:4:1:	4:4:4:1:	4:4:3:1:	P[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:S-1:	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H)	P[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(S)	C[5,6](P[5,5,6]C[5,5]C[5,6]S)(C[5,6]C[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]P[5,5,6]CH)(CHHO)(H){1|C<3>,1|C<4>,1|S<1>,2|H<1>}	P[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CH)(C[5,6]C[5,6]H)(S){1|H<1>,3|C<4>}	102.5730	0.000	1	102.5730	0.000	1	102.5730	0.000	1	102.5730	0.000	1	102.5220	0.005	2	103.9409	6.529	38
474	474	956	0:SP3_SP2_SP3	C[5,5,6]	C[5,5,6]	N	4:2:3:3:	4:4:3:1:	4:1:1:	C[5,5,6]-4:O[5,5]-2:C[5,6]-3:N-3:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:H-1:	C[5,5,6]-4:O-1:O-1:	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(NOO)	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]N)(C[5]N[5]O)(H)	N(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(O)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(NOO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5,6]C[5,6]O[5,5]N)(C[5]N[5]O)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	N(C[5,5,6]C[5,5,6]C[5,6]O[5,5])(O)2	112.7250	0.362	2	112.7250	0.131	2	112.7250	0.131	2	112.7250	0.131	2	112.7250	0.131	2	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5,6]	C[5,5]	N	4:4:3:3:	4:4:4:4:	4:3:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH)	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2{1|O<1>,6|H<1>}	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	120.5230	0.000	1	120.5230	0.000	1	120.5230	0.000	1	120.5230	0.000	1	120.5230	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5,6]	C[5,6]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]N)(C[5,6]C[5,5,6]HH)(H)2	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]N)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	117.7690	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[3x5,6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[3x5,6]-4:C[5,5,6]-4:N-3:H-1:	C[5,5,6]-4:N[5,5,6]-4:C[5,5]-4:H-1:	C[5,5]-4:C-3:H-1:	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H)	C[3x5,6](C[5,5,6]O[5,6]C[5]H)(N[5,5,6]C[5,6]C[5]H)(C[5,5]C[5,5,6]HN)(H)	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H){2|C<4>,4|H<1>}	C[3x5,6](C[5,5,6]O[5,6]C[5]H)(N[5,5,6]C[5,6]C[5]H)(C[5,5]C[5,5,6]HN)(H){7|H<1>}	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	112.1620	0.000	1	112.1620	0.000	1	112.1620	0.000	1	112.1620	0.000	1	112.1620	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5,6]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[3x5,6]-4:C[5,5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:O[5,6]-2:H-1:	C[5,5]-4:C-3:H-1:	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H)	C[5,5,6](C[5,5]C[3x5,6]HN)(C[5,6]N[5,5,6]HH)(O[5,6]C[5,5,6])(H)	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	C[5,5](C[3x5,6]C[5,5,6]N[5,5,6]H)(C[5,5,6]C[5,6]O[5,6]H)(NCH)(H){2|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[3x5,6]HN)(C[5,6]N[5,5,6]HH)(O[5,6]C[5,5,6])(H){2|C<4>,3|H<1>}	N(C[5,5]C[3x5,6]C[5,5,6]H)(COO)(H)	117.0510	0.000	1	117.0510	0.000	1	117.0510	0.000	1	117.0510	0.000	1	117.0510	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:3:3:	4:3:3:2:	4:3:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,5]-4:C[5,6]-3:C[5]-3:O-2:	C[5,5]-4:C[6a]-3: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])(NC[6a]H)	C[5,5](C[5,5]C[5,6a]N[5]N)(C[5,6]C[5,6]C[6])(C[5]C[5,6a]O)(OH)	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(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])(NC[6a]H){1|C<4>,1|H<1>,1|O<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]N[5]N)(C[5,6]C[5,6]C[6])(C[5]C[5,6a]O)(OH){1|O<1>,2|C<4>,3|C<3>}	N(C[5,5]C[5,6a]C[5,5]N[5])(C[6a]C[6a]2)(H)	116.6770	0.000	1	116.6770	0.000	1	116.6770	0.000	1	116.6770	0.000	1	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:2:4:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:S[5]-2:C[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(S[5]C[5,6a])(C[5]N[5]HH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO){1|C<4>,2|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(S[5]C[5,6a])(C[5]N[5]HH)(H){1|C<4>,2|C<3>,2|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	109.9890	0.000	1	109.9890	0.000	1	109.9890	0.000	1	109.9890	0.000	1	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:N-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO)	C[5,5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(C[5]C[5]H)(H)	N(C[5,5]C[5,6a]C[5,5]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5,6a]C)(C[5]C[5]H)(H){5|C<3>}	N(C[5,5]C[5,6a]C[5,5]2)(O)2	112.5960	0.288	2	112.5960	0.083	2	112.5960	0.083	2	109.9806	5.927	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:C[5]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO){2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]C)(H){2|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	112.4370	0.000	1	112.4370	0.000	1	112.4370	0.000	1	109.9806	5.927	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	108.1420	0.000	1	108.1420	0.000	1	108.0588	0.331	4	109.9806	5.927	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){2|H<1>,2|S<4>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	107.9430	0.000	1	107.9430	0.000	1	108.0588	0.331	4	109.9806	5.927	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]N)(N[5]C[5]C)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO){1|N<2>,2|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]N)(N[5]C[5]C)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	108.0750	0.986	2	108.0750	0.972	2	108.0588	0.331	4	109.9806	5.927	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:2:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	109.6410	0.000	1	109.6410	0.000	1	109.6410	0.000	1	109.6410	0.000	1	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,2|C<3>,4|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){2|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	114.7090	0.000	1	114.6020	0.011	3	114.6020	0.011	3	114.6020	0.011	3	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:C[6a]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]H)(N[5]C[5]S)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	114.5485	0.071	2	114.6020	0.011	3	114.6020	0.011	3	114.6020	0.011	3	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:3:3:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5,5]-4:N-3:	C[5,5]-4:C[5,6a]-3:C[5]-3:C[5]-3:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO)	C[5,5](C[5,5]C[5,6a]C[5,5]N)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O)	N(C[5,5]C[5,6a]C[5,5]2)(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(C[5,5]C[5]N[5]H)(NOO){1|N<3>,1|O<1>,2|H<1>,6|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,5]N)(C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(C[5]N[5]O){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N(C[5,5]C[5,6a]C[5,5]2)(O)2	109.2470	0.219	2	109.2470	0.048	2	109.2470	0.048	2	109.2470	0.048	2	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]CC)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){2|C<2>,3|C<3>,3|H<1>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]C)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	109.0568	0.428	4	109.0568	0.184	4	109.1323	5.916	7	109.1323	5.916	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]C[5]CC)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,2|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	104.4100	0.000	1	108.0260	26.151	2	109.1323	5.916	7	109.1323	5.916	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]C[5]CC)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]C[5]CC)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	111.6420	0.000	1	108.0260	26.151	2	109.1323	5.916	7	109.1323	5.916	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	3:4:4:3:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:C[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]N[5]CC)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO){1|C<4>,1|S<4>,3|H<1>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[5]N[5]CC)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	111.6470	0.000	1	111.6470	0.000	1	109.1323	5.916	7	109.1323	5.916	7	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	4:2:3:3:	3:4:4:1:	4:1:1:	C[5,5]-4:O[5]-2:C[5]-3:N-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]H)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]N)(C[5]C[6a]C[5]H)(H)	N(C[5,5]C[5,5]C[5]O[5])(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(O[5]C[5,6a])(C[5]C[5]H)(NOO){1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]N)(C[5]C[6a]C[5]H)(H){2|H<1>,5|C<3>}	N(C[5,5]C[5,5]C[5]O[5])(O)2	111.0220	0.000	1	111.0220	0.000	1	111.0220	0.000	1	111.0220	0.000	1	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	4:3:4:3:	4:3:3:1:	4:1:1:	C[5,6]-4:C[5,6a]-3:C[5,5]-4:N-3:	C[5,5]-4:N[5]-3:N[5]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO)	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H)	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO){1|C<4>,1|H<1>,1|S<4>,5|C<3>}	C[5,5](C[5,5]C[5,6a]C[5,6]N)(N[5]C[5,6a]C)(N[5]N[5,6]S)(H){1|C<4>,1|H<1>,3|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	110.6240	0.000	1	110.6240	0.000	1	110.6240	0.000	1	110.6240	0.000	1	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	4:4:2:3:	3:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:N-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(O[5]C[5,6a])(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]N)(C[5]N[5]CH)(H)	N(C[5,5]C[5,5]C[5]O[5])(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(O[5]C[5,6a])(NOO){2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]O[5]N)(C[5]N[5]CH)(H){3|C<3>,3|H<1>}	N(C[5,5]C[5,5]C[5]O[5])(O)2	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	112.6790	0.000	1	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,5]	N	4:4:4:3:	4:3:2:2:	4:1:1:	C[5,5]-4:C[5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-3:O[5]-2:O-2:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO)	C[5,5](C[5,5]C[5]2N)(C[5]C[5]H)(O[5]C[5])(OSi)	N(C[5,5]C[5,5]C[5]2)(O)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO){3|C<4>,4|H<1>}	C[5,5](C[5,5]C[5]2N)(C[5]C[5]H)(O[5]C[5])(OSi){2|C<4>,5|H<1>}	N(C[5,5]C[5,5]C[5]2)(O)2	105.4550	0.000	1	105.4550	0.000	1	105.4550	0.000	1	105.4550	0.000	1	110.4683	8.374	26	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5,6]	N	4:3:4:3:	4:3:3:1:	4:1:1:	C[5,6]-4:C[5,6a]-3:C[5,5]-4:N-3:	C[5,5]-4:C[6,6a]-3:N[5,6]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO)	C[5,6](C[5,5]C[5,6a]C[5,5]N)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(H)	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	C[5,5](C[5,6]C[6,6a]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(NOO){1|C<4>,1|H<1>,1|S<4>,5|C<3>}	C[5,6](C[5,5]C[5,6a]C[5,5]N)(C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(H){1|C<4>,1|N<3>,1|S<4>,4|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5,6])(O)2	106.3300	0.000	1	106.3300	0.000	1	106.3300	0.000	1	106.3300	0.000	1	106.3300	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:3:1:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]H)(H)2	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]HH)(NOO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]H)(H)2{1|H<1>,1|N<3>,3|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	111.2790	0.000	1	111.2790	0.000	1	111.2790	0.000	1	110.7335	0.595	2	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:3:1:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:N[5]-3:H-1:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5]C)(H)2	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]S[5]H)(C[5]N[5]HH)(NOO){1|C<4>,2|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N)(N[5]C[5]C)(H)2{1|S<2>,2|C<3>,3|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	110.1880	0.000	1	110.1880	0.000	1	110.1880	0.000	1	110.7335	0.595	2	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[6a]-3:N[5]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[6a]C[6a]2)(N[5]C[5]HH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[6a]N[5]H)(NOO){1|C<4>,1|S<4>,3|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[6a]C[6a]2)(N[5]C[5]HH)(H){1|C<4>,1|N<3>,3|H<1>,5|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	108.0070	0.000	1	108.0070	0.000	1	108.0070	0.000	1	108.0070	0.000	1	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:1:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]CH)(H)2	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NOO){1|N<2>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,3|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	111.1605	1.867	2	111.1605	3.487	2	111.1605	3.487	2	111.1605	3.487	2	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:1:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[6a]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]CH)(H)2	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]CH)(H)2{1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	110.4655	0.161	2	110.4655	0.026	2	109.5207	2.691	3	109.5207	2.691	3	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:1:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5,5]-4:C[6a]-3:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(H)2	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(NC[6a]H){1|S<4>,2|C<3>,4|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(H)2{1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)	107.6310	0.000	1	107.6310	0.000	1	109.5207	2.691	3	109.5207	2.691	3	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]HH)(CCH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,2|H<1>,5|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]HH)(CCH)(H){1|H<1>,1|N<3>,4|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	114.5920	0.000	1	109.3218	8.967	6	109.5542	9.142	8	109.5542	9.142	8	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]HH)(CCH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){1|S<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]HH)(CCH)(H){1|H<1>,1|N<3>,4|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	106.0210	0.000	1	109.3218	8.967	6	109.5542	9.142	8	109.5542	9.142	8	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]HH)(CCH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]H)(C[5]C[5]CH)(NOO){2|C<2>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]C[5]HH)(CCH)(H){1|H<1>,1|N<3>,2|C<2>,2|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	108.8295	1.316	4	109.3218	8.967	6	109.5542	9.142	8	109.5542	9.142	8	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(CCH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(CCH)(H){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	107.2630	0.000	1	110.2515	17.862	2	109.5542	9.142	8	109.5542	9.142	8	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:3:1:	4:1:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(CCH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){2|H<1>,2|S<4>,3|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(CCH)(H){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(O)2	113.2400	0.000	1	110.2515	17.862	2	109.5542	9.142	8	109.5542	9.142	8	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	3:4:4:3:	4:4:3:1:	4:2:1:	C[5,6a]-3:C[5,5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5,5]-4:O-2:O-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(CCH)(H)	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]CH)(NOO){1|S<4>,3|C<3>,3|H<1>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]N[5]HH)(CCH)(H){1|H<1>,1|N<3>,1|S<4>,2|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(OH)(O)	107.5700	0.000	1	107.5700	0.000	1	107.5700	0.000	1	107.5700	0.000	1	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	4:4:2:3:	4:3:3:1:	4:1:1:	C[5,5]-4:C[5]-4:O[5]-2:N-3:	C[5,5]-4:C[6a]-3:N[5]-3:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(O[5]C[5,6a])(NOO)	C[5](C[5,5]C[5,5]O[5]N)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N(C[5,5]C[5,5]C[5]O[5])(O)2	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[6a]N[5]H)(O[5]C[5,6a])(NOO){2|H<1>,5|C<3>}	C[5](C[5,5]C[5,5]O[5]N)(C[6a]C[6a]2)(N[5]C[5]H)(H){4|H<1>,5|C<3>}	N(C[5,5]C[5,5]C[5]O[5])(O)2	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	108.8660	0.000	1	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	4:4:4:3:	4:3:1:1:	4:1:1:	C[5,5]-4:C[5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-3:H-1:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO)	C[5](C[5,5]C[5,5]C[5]N)(C[5]C[5]H)(H)2	N(C[5,5]C[5,5]C[5]2)(O)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO){3|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]N)(C[5]C[5]H)(H)2{2|C<4>,2|H<1>,2|O<2>}	N(C[5,5]C[5,5]C[5]2)(O)2	110.8070	0.000	1	110.8070	0.000	1	110.8070	0.000	1	110.8070	0.000	1	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,5]	C[5]	N	4:4:4:3:	4:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C[6]-4:H-1:	C[5,5]-4:O-1:O-1:	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO)	C[5](C[5,5]C[5,5]C[5]N)(C[5]O[5]CH)(C[6]C[6]2H)(H)	N(C[5,5]C[5,5]C[5]2)(O)2	C[5,5](C[5,5]C[5]O[5]O)(C[5]C[5]C[6]H)(C[5]C[5]HH)(NOO){3|C<4>,4|H<1>}	C[5](C[5,5]C[5,5]C[5]N)(C[5]O[5]CH)(C[6]C[6]2H)(H){1|O<2>,2|C<3>,2|C<4>,6|H<1>}	N(C[5,5]C[5,5]C[5]2)(O)2	111.7540	0.000	1	111.7540	0.000	1	111.7540	0.000	1	111.7540	0.000	1	109.7894	4.922	20	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6,6]	C[5,6,6]	N	4:3:4:3:	4:4:3:1:	4:1:1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:N-3:	C[5,6,6]-4:C[3x6]-4:N[5]-3:H-1:	C[5,6,6]-4:O-1:O-1:	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(NOO)	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]N)(C[3x6]C[6,6]2H)(N[5]C[5,6a]S)(H)	N(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(O)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(NOO){1|C<4>,1|S<4>,3|C<3>,6|H<1>}	C[5,6,6](C[5,6,6]C[5,6a]C[3x6]N)(C[3x6]C[6,6]2H)(N[5]C[5,6a]S)(H){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	N(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(O)2	111.1220	0.000	1	111.1220	0.000	1	111.1220	0.000	1	111.1220	0.000	1	111.1220	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[3x5,6]	N	4:4:3:1:	3:4:2:2:	4:1:1:	C[3x5,6]-4:C[5,6]-4:N-3:H-1:	N[5,5,6]-3:C[5,6]-4:S[5,5]-2:S[5]-2:	C[5,6]-4:O-1:O-1:	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H)	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(C[5,6]C[3x5,6]C[5,6]H)(O)2	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H){2|C<4>,4|C<3>}	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(C[5,6]C[3x5,6]C[5,6]H)(O)2	108.7200	0.000	1	108.7200	0.000	1	108.7200	0.000	1	108.7200	0.000	1	108.7200	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6,6]	N	4:4:3:3:	4:4:4:3:	4:3:1:	C[5,5,6,6]-4:C[5]-4:C[6]-3:N-3:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:N[5]-3:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]O)(NCH)	C[5,5,6,6](C[5,5,6]C[6,6a]C[5]2)(C[5,6]C[5]C[6]N)(C[6,6]C[6,6]HH)(N[5]C[5]C)	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]O)(NCH){2|C<3>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,5,6]C[6,6a]C[5]2)(C[5,6]C[5]C[6]N)(C[6,6]C[6,6]HH)(N[5]C[5]C){1|O<2>,2|C<3>,2|O<1>,7|H<1>}	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	116.2420	0.000	1	116.2420	0.000	1	116.2420	0.000	1	116.2420	0.000	1	116.2420	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:3:3:1:	4:2:3:1:	4:4:3:	C[5,5,6]-4:C[5,6]-3:N-3:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:H-1:	C[5,6]-4:C-4:C-3:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H)	C[5,5,6](C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]C)(NCC)(H){1|C<3>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(C[5,6]C[5,6]H)(H){1|C<3>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]HH)(CCO)	118.6320	0.000	1	118.6320	0.000	1	118.6320	0.000	1	118.6320	0.000	1	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	3:4:2:3:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[6a]-3:C[5,6]-4:S[5,5]-2:N[5,6]-3:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H)	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(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	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(C[5,6]C[5,5,6]C[5,6]H)(O)2	113.4930	0.387	4	113.4930	0.150	4	113.4930	0.150	4	113.4930	0.150	4	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:2:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	C[5,5,6](C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(H){1|Br<1>,1|C<3>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	113.4500	0.000	1	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:2:4:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,6]-4:C[5,6]-4:O[5,5]-2:C-4:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H)	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(CH3)	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H){2|C<4>,2|H<1>}	C[5,5,6](C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(O[5,5]C[5,5,6])(CH3){2|C<4>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	112.9395	0.467	2	112.9395	0.218	2	112.9395	0.218	2	112.9395	0.218	2	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	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]ClH)(NNO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]H)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(NC[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(NNO)(H){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]H)(H){1|Cl<1>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(NC[5,6]O)(O)	111.3910	0.000	1	111.3910	0.000	1	111.3910	0.000	1	111.3910	0.000	1	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:3:4:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NOO)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3)	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NOO)(H){1|C<3>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(C[5,6]C[5,6]C)(CH3){2|C<4>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	110.5734	0.737	8	110.5734	0.543	8	110.5734	0.543	8	110.5734	0.543	8	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(H){1|Br<1>,1|C<2>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	115.2710	0.000	1	113.9620	3.427	2	113.5937	2.120	3	113.6728	1.073	5	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(H){1|Br<1>,1|C<3>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	112.6530	0.000	1	113.9620	3.427	2	113.5937	2.120	3	113.6728	1.073	5	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(NOO)(Br)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(NOO)(Br){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]BrN)(C[5,6]C[5,6]HO)(H){1|Br<1>,1|C<3>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	112.8570	0.000	1	112.8570	0.000	1	113.5937	2.120	3	113.6728	1.073	5	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NOO)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NOO)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){1|O<2>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	113.7915	0.069	2	113.7915	0.005	2	113.7915	0.005	2	113.6728	1.073	5	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]C[6a]H)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){2|C<3>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	114.0530	0.000	1	114.0530	0.000	1	114.1387	0.007	3	113.0090	5.110	4	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	114.1815	0.062	2	114.1815	0.004	2	114.1387	0.007	3	113.0090	5.110	4	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C[6a]-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	109.6200	0.000	1	109.6200	0.000	1	109.6200	0.000	1	113.0090	5.110	4	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:4:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	116.6430	0.686	2	116.6430	0.470	2	115.5257	3.981	3	115.7092	2.121	5	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:4:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	N(C[5,6]C[5,5,6]C[5,6]H)(CPdN)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CPdN)(H)	113.2910	0.000	1	113.2910	0.000	1	115.5257	3.981	3	115.7092	2.121	5	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:4:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,6]-4:C[5,5]-4:C[5,6]-4:C-4:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,5,6](C[5,6]C[5,6]C[6a]H)(C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HN)(CH3){2|C<3>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	115.9845	0.518	2	115.9845	0.269	2	115.9845	0.269	2	115.7092	2.121	5	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:4:	4:4:3:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C[5,6]-4:C-4:C-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3)	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H){3|C<4>,3|H<1>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(CH3){5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	117.0030	0.000	1	117.0030	0.000	1	117.0030	0.000	1	117.0030	0.000	1	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:3:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]H)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]H)(H){1|S<2>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	109.4880	0.000	1	109.4880	0.000	1	109.4880	0.000	1	112.3490	7.294	3	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:3:1:	4:3:1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	C[5,6]-4:C[5,6]-4:C[5,5]-3:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	C[5,5,6](C[5,6]C[5]C[6]N)(C[5,6]C[6]O[5]H)(C[5,5]C[5]N[5])(H)	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,1|O<2>,4|H<1>}	C[5,5,6](C[5,6]C[5]C[6]N)(C[5,6]C[6]O[5]H)(C[5,5]C[5]N[5])(H){1|C<3>,1|O<1>,5|H<1>}	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	114.8540	0.000	1	113.7795	2.309	2	113.7795	2.309	2	112.3490	7.294	3	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:3:1:	4:3:1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	C[5,6]-4:C[5,6]-4:C[5,5]-3:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	C[5,5,6](C[5,6]C[5]C[6]N)(C[5,6]C[6]O[5]H)(C[5,5]C[5]N[5])(H)	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<4>,1|N<2>,2|O<2>,3|H<1>}	C[5,5,6](C[5,6]C[5]C[6]N)(C[5,6]C[6]O[5]H)(C[5,5]C[5]N[5])(H){1|C<3>,2|O<2>,5|H<1>}	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	112.7050	0.000	1	113.7795	2.309	2	113.7795	2.309	2	112.3490	7.294	3	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:3:1:	4:3:2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]H)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]H)(H){4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	109.4780	0.000	1	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H){1|C<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	111.7040	2.594	2	112.2884	7.329	5	112.5265	6.203	6	112.5265	6.203	6	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H){1|C<4>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	112.6780	3.275	3	112.2884	7.329	5	112.5265	6.203	6	112.5265	6.203	6	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]HH)(H){1|S<2>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	113.7170	0.000	1	113.7170	0.000	1	112.5265	6.203	6	112.5265	6.203	6	112.9891	5.629	42	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5]	N	4:4:3:3:	4:4:2:1:	4:2:1:	C[5,5]-4:C[5,6]-4:C[6]-3:N-3:	C[5,6]-4:C[5,5]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO)	C[5,5](C[5,6]C[5,6]C[6]N)(C[5,5]O[5]2H)(O[5]C[5])(H)	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO){1|S<2>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,5](C[5,6]C[5,6]C[6]N)(C[5,5]O[5]2H)(O[5]C[5])(H){1|H<1>,2|C<3>,3|C<4>}	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	107.8800	0.000	1	107.8800	0.000	1	107.8800	0.000	1	107.8800	0.000	1	111.4923	2.417	9	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5]	N	4:4:4:3:	4:3:2:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,6]-4:N[5,5]-3:S[5]-2:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,5]N[5,5]S[5]H)(C[6]C[6a]O[6]H)(NOO)	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(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,5]N[5,5]S[5]H)(C[6]C[6a]O[6]H)(NOO){1|H<1>,7|C<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){1|O<2>,3|H<1>,5|C<3>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	111.7880	1.007	4	111.7880	1.014	4	111.7880	1.014	4	111.7880	1.014	4	111.4923	2.417	9	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,6]-4:N[5,5]-3:C[5]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[5]O[6]H)(NOO)	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,5]C[5])(C[5]S[5]HH)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[5]O[6]H)(NOO){1|Fe<10>,1|S<2>,2|H<1>,3|C<4>,4|C<3>}	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,5]C[5])(C[5]S[5]HH)(H){1|C<4>,1|O<2>,3|C<3>,4|H<1>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	112.4870	0.000	1	112.4870	0.000	1	112.0998	0.474	4	112.0998	0.474	4	111.4923	2.417	9	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,6]-4:N[5,5]-3:C[5]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6]O[6]H)(NOO)	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6]O[6]H)(NOO){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,5]C[5])(C[5]C[5]HH)(H){1|C<4>,1|O<2>,3|C<3>,6|H<1>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	111.2160	0.000	1	111.2160	0.000	1	112.0998	0.474	4	112.0998	0.474	4	111.4923	2.417	9	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,5]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,6]-4:N[5,5]-3:C[5]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO)	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,5]C[5])(C[5]S[5]HH)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO){1|C<4>,1|S<2>,2|H<1>,6|C<3>}	C[5,5](C[5,6]C[5,6]C[6]N)(N[5,5]C[5,5]C[5])(C[5]S[5]HH)(H){1|O<2>,4|C<3>,4|H<1>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	112.3480	0.607	2	112.3480	0.368	2	112.0998	0.474	4	112.0998	0.474	4	111.4923	2.417	9	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	3:4:2:3:	3:4:4:1:	4:3:1:	C[6,6a]-3:C[5,6]-4:O[5]-2:N-3:	C[5,6a]-3:C[5,6]-4:C[6]-4: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]H)(O[5]C[5,6a])(NCH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]N)(C[6]C[6]HH)(H)	N(C[5,6]C[6,6a]C[5,6]O[5])(CCO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(NCH){1|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6a]O[5]N)(C[6]C[6]HH)(H){3|H<1>,4|C<3>}	N(C[5,6]C[6,6a]C[5,6]O[5])(CCO)(H)	111.0450	0.000	1	111.0450	0.000	1	111.0450	0.000	1	111.0450	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	3:4:4:3:	4:3:3:1:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:N[5]-3:C[6]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6a]C[6]H)(NOO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6a]C[6]H)(NOO){1|S<4>,3|H<1>,6|C<3>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]C)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	110.7825	0.309	2	110.7825	0.095	2	110.7825	0.095	2	110.7825	0.095	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	3:4:4:3:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(NOO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]CH)(NOO){1|S<4>,3|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	107.5700	0.000	1	107.5700	0.000	1	108.1510	0.675	2	108.1510	0.675	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	3:4:4:3:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:N[5]-3:C[6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(NOO)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H)	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]H)(C[6]C[6]HO)(NOO){1|S<4>,3|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(H){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	N(C[5,6]C[5,6a]C[5,6]C[6])(O)2	108.7320	0.000	1	108.7320	0.000	1	108.1510	0.675	2	108.1510	0.675	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:2:3:3:	3:4:4:1:	4:3:1:	C[5,6]-4:O[5]-2:C[6]-3:N-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:H-1:	C[5,6]-4:C[6a]-3:H-1:	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(NC[6a]H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]N)(C[6]C[6]HH)(H)	N(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5,6a]C[6]H)(O[5]C[5,6a])(C[6]C[6]O)(NC[6a]H){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]N)(C[6]C[6]HH)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	N(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(H)	116.8060	0.000	1	116.8060	0.000	1	116.8060	0.000	1	116.8060	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:2:4:3:	4:3:4:3:	4:3:1:	C[5,6]-4:O[6]-2:C[5]-4:N-3:	C[5,6]-4:N[6]-3:C[5]-4:C-3:	C[5,6]-4:C[6a]-3:H-1:	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H)	C[5,6](C[5,6]C[5]O[6]N)(N[6]C[6,6a]H)(C[5]C[5]HH)(COO)	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H){2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5]O[6]N)(N[6]C[6,6a]H)(C[5]C[5]HH)(COO){2|C<3>,4|H<1>}	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	108.7500	0.000	1	108.7500	0.000	1	108.7500	0.000	1	108.7500	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:2:3:	3:4:3:1:	4:1:1:	C[5,6]-4:C[6]-4:O[5]-2:N-3:	C[5,6a]-3:C[5,6]-4:N[6]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[5,6a]N[6]H)(C[6]C[6,6a]CH)(O[5]C[5,6a])(NOO)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]N)(N[6]C[6,6a]S)(H)	N(C[5,6]C[5,6]C[6]O[5])(O)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[6]C[6,6a]CH)(O[5]C[5,6a])(NOO){1|S<4>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]O[5]N)(N[6]C[6,6a]S)(H){1|Cl<1>,1|C<4>,1|H<1>,4|C<3>}	N(C[5,6]C[5,6]C[6]O[5])(O)2	106.7980	0.000	1	106.7980	0.000	1	106.7980	0.000	1	106.7980	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NOO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NOO)(H){1|C<3>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(H)2{1|C<3>,4|C<4>}	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	114.0344	0.511	8	114.0344	0.261	8	114.0344	0.261	8	114.0344	0.261	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:Cl-1:H-1:	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]ClH)(NNO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(Cl)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(NC[5,6]O)(O)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]ClH)(NNO)(H){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(Cl)(H){1|C<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(NC[5,6]O)(O)	113.2380	0.000	1	113.2380	0.000	1	113.2380	0.000	1	113.5296	3.049	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2{2|H<1>,4|C<4>}	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	111.7565	1.166	2	111.7565	1.360	2	113.5907	4.247	6	113.5296	3.049	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,2|H<1>,3|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2{2|H<1>,4|C<4>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	115.9580	0.305	2	115.9580	0.093	2	113.5907	4.247	6	113.5296	3.049	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(CPdN)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCH)(H){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2{2|H<1>,4|C<4>}	N(C[5,6]C[5,5,6]C[5,6]H)(CPdN)(H)	113.8560	0.000	1	113.8560	0.000	1	113.5907	4.247	6	113.5296	3.049	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NCH)(H){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2{1|C<3>,1|C<4>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)	112.2590	0.000	1	112.2590	0.000	1	113.5907	4.247	6	113.5296	3.049	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]H)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2{1|C<4>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)	113.4550	0.000	1	113.4550	0.000	1	113.4550	0.000	1	113.5296	3.049	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:C-3:	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(NCC)(H){3|C<4>,3|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(H)2{2|H<1>,4|C<4>}	N(C[5,6]C[5,5,6]C[5,6]H)(CCHH)(CPdN)	114.3200	0.000	1	114.3200	0.000	1	114.3200	0.000	1	114.3200	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:2:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,5,6]-4:C[5,6]-4:C-2:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(CN)(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(CN)(H){1|Br<1>,1|C<4>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	112.9530	0.000	1	112.9530	0.000	1	112.9530	0.000	1	112.0240	0.656	3	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:2:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NOO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(ON[6])(H)	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NOO)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(ON[6])(H){1|C<4>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	111.5595	0.132	2	111.5595	0.017	2	111.5595	0.017	2	112.0240	0.656	3	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OH)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NCH)(H){2|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OH)(H){3|C<4>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CC[6]H)(H)	113.3980	1.209	2	113.3980	1.462	2	113.3980	1.462	2	113.3980	1.462	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[3x5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H)	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]HN)(C[6a]C[6a]2)(H)	N(C[5,6]C[3x5,6]C[5,6]H)(O)2	C[5,6](C[3x5,6]N[5,5,6]S[5,5]S[5])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H){2|C<4>,4|C<3>}	C[5,6](C[5,5,6]C[5,6]S[5,5]C[6a])(C[5,6]C[3x5,6]HN)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|S<2>,2|H<1>,4|C<3>}	N(C[5,6]C[3x5,6]C[5,6]H)(O)2	113.7970	0.000	1	113.7970	0.000	1	113.7970	0.000	1	112.2434	4.482	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(COO)(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(COO)(H){1|Br<1>,1|C<4>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	114.1350	0.000	1	114.1350	0.000	1	114.5560	0.354	2	112.2434	4.482	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(NOO)(Br)	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrN)(COO)(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]CH)(NOO)(Br){1|C<4>,1|O<2>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]H)(C[5,6]C[5,5,6]BrN)(COO)(H){1|Br<1>,1|C<4>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	114.9770	0.000	1	114.9770	0.000	1	114.5560	0.354	2	112.2434	4.482	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:Br-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(NOO)(Br)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(C[6a]C[6a]2)(H)	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]C[6a]H)(NOO)(Br){1|C<4>,1|O<2>,2|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]BrN)(C[6a]C[6a]2)(H){1|Br<1>,1|C<4>,2|C<3>,6|H<1>}	N(C[5,6]C[5,5,6]C[5,6]Br)(O)2	113.8150	0.000	1	113.8150	0.000	1	113.8150	0.000	1	112.2434	4.482	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:C[6a]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H)	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HN)(C[6a]C[6a]2)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	C[5,6](C[5,5,6]N[5,6]S[5,5]C[6a])(C[5,6]C[5,5,6]C[6a]H)(NOO)(H){1|C<4>,1|H<1>,1|N<2>,4|C<3>}	C[5,6](C[5,5,6]C[5,6]S[5,5]C)(C[5,6]C[5,5,6]HN)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|H<1>,3|C<3>}	N(C[5,6]C[5,5,6]C[5,6]H)(O)2	110.3058	0.376	4	110.3058	0.141	4	110.3058	0.141	4	112.2434	4.482	8	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]CH)(NCH)(H){2|C<4>,2|H<1>}	C[5,6](C[5,5,6]C[5,6]O[5,5]C)(C[5,6]C[5,5,6]HN)(CC3)(H){2|C<4>,2|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)	121.6290	0.140	2	121.6290	0.020	2	121.6290	0.020	2	121.6290	0.020	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	3:4:3:1:	4:3:1:	C[5,6]-4:C[5]-4:C[6]-3:N-3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]H)(H)	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH){1|H<1>,6|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]H)(H){1|O<1>,1|O<2>,2|H<1>,5|C<3>}	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	109.6920	0.000	1	109.6920	0.000	1	109.6920	0.000	1	109.6920	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]S)(NOO)	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]S)(NOO){1|H<1>,6|C<3>}	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(H){1|N<3>,1|O<1>,1|O<2>,1|S<1>,3|H<1>,5|C<3>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	110.4000	0.938	2	110.4000	0.879	2	110.4000	0.879	2	110.4000	0.879	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:1:1:	4:3:2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(H)2	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(H)2{1|C<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	109.2910	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:2:1:	4:2:1:	C[5,5]-4:C[5,6]-4:C[6]-3:N-3:	C[5,6]-4:C[6]-4:O[5]-2:H-1:	C[5,6]-4:O-2:H-1:	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO)	C[5,6](C[5,6]C[5,5]C[6]N)(C[6]C[6]HO)(O[5]C[5,5])(H)	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	C[5,6](C[5,5]C[5,5]O[5]H)(C[5,6]C[6]O[5]H)(C[6]C[6a]C[6])(NHO){1|S<2>,2|C<3>,2|C<4>,2|H<1>,2|O<2>}	C[5,6](C[5,6]C[5,5]C[6]N)(C[6]C[6]HO)(O[5]C[5,5])(H){2|C<3>,2|O<2>,4|H<1>}	N(C[5,6]C[5,5]C[5,6]C[6])(OC)(H)	116.1400	0.000	1	116.1400	0.000	1	116.1400	0.000	1	116.1400	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:2:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5,6]-4:C[5,6]-4:S-2:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(SC)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(CNO)(NCH){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(SC)(H){1|C<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	116.6810	0.000	1	116.6810	0.000	1	114.4665	9.808	2	114.4665	9.808	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:2:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5,6]-4:C[5,6]-4:S-2:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(SC)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HS)(COO)(NCH){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(SC)(H){1|C<4>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CCO)(H)	112.2520	0.000	1	112.2520	0.000	1	114.4665	9.808	2	114.4665	9.808	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:3:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5,6]-4:C[5,6]-4:C-3:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(COO)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(COO)(H){1|C<4>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	112.4140	0.110	2	112.4140	0.012	2	112.4140	0.012	2	112.4140	0.012	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:4:1:	4:3:1:	C[5,5,6]-4:C[5,6]-4:C-3:N-3:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(COO)(NCH){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(CCHO)(H){1|C<4>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)	111.7007	1.319	3	111.7007	1.740	3	111.7007	1.740	3	111.3000	1.802	4	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:4:1:	4:3:1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(NCH)	C[5,6](C[5,6]C[5]C[6]N)(C[5]O[5]CH)(C[6]C[6]HH)(H)	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]O[5]O)(NCH){1|C<3>,1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]O[5]CH)(C[6]C[6]HH)(H){1|C<3>,1|O<1>,3|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	110.0980	0.000	1	110.0980	0.000	1	110.0980	0.000	1	111.3000	1.802	4	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	3:4:3:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[6,6a]-3:C[5,6]-4:N[5]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(NOO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]C)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(NOO){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(N[5]C[5]C)(H){1|O<2>,3|C<3>,6|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	111.3750	0.160	2	111.3750	0.026	2	111.3750	0.026	2	111.3750	0.026	2	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	3:4:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,5]N[5,5]S[5]H)(C[6]C[6a]O[6]H)(NOO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(C[5]N[5,5]CH)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5,5]N[5,5]S[5]H)(C[6]C[6a]O[6]H)(NOO){1|H<1>,7|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(C[5]N[5,5]CH)(H){1|O<2>,1|S<2>,3|H<1>,4|C<3>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	111.2278	0.673	4	111.2278	0.453	4	111.2278	0.453	4	111.1795	0.634	6	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	3:4:4:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6a]O[6]H)(NOO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(C[5]N[5]CC)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6a]O[6]H)(NOO){1|H<1>,8|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(C[5]N[5]CC)(H){1|O<2>,4|C<3>,4|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	112.0270	0.000	1	112.0270	0.000	1	111.0830	1.782	2	111.1795	0.634	6	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	3:4:4:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(C[5]N[5]CC)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO){1|H<1>,6|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(C[5]N[5]CC)(H){1|O<2>,3|C<3>,5|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	110.1390	0.000	1	110.1390	0.000	1	111.0830	1.782	2	111.1795	0.634	6	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[5]O[6]H)(NOO)	C[5,6](C[5,5]C[5,6a]N[5,5]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[5]O[6]H)(NOO){1|Fe<10>,1|S<2>,2|H<1>,3|C<4>,4|C<3>}	C[5,6](C[5,5]C[5,6a]N[5,5]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H){1|O<1>,1|O<2>,3|C<4>,3|H<1>,5|C<3>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	110.4600	0.000	1	110.4600	0.000	1	110.2970	4.273	4	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6]O[6]H)(NOO)	C[5,6](C[5,5]C[5,6a]2N[5,5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6]O[6]H)(NOO){1|O<2>,3|C<4>,3|H<1>,4|C<3>}	C[5,6](C[5,5]C[5,6a]2N[5,5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H){1|N<2>,1|O<2>,3|C<4>,3|H<1>,5|C<3>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	107.5960	0.000	1	107.5960	0.000	1	110.2970	4.273	4	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO)	C[5,6](C[5,5]C[5,6a]2N[5,5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO){1|C<4>,1|S<2>,2|H<1>,6|C<3>}	C[5,6](C[5,5]C[5,6a]2N[5,5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H){1|N<2>,1|O<2>,2|C<4>,3|H<1>,6|C<3>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	112.6330	0.000	1	112.6330	0.000	1	110.2970	4.273	4	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,5]-4:C[6]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO)	C[5,6](C[5,5]C[5,6a]N[5,5]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H)	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,5]N[5,5]C[5]H)(C[6]C[6a]O[6]H)(NOO){1|C<4>,1|S<2>,2|H<1>,6|C<3>}	C[5,6](C[5,5]C[5,6a]N[5,5]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,5]C[6]N)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>,6|C<3>}	N(C[5,6]C[5,5]C[5,6]C[6])(O)2	110.4990	0.000	1	110.4990	0.000	1	110.2970	4.273	4	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO)	C[5,6](C[5,5]C[5,6a]N[5,6]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]N)(H)	N(C[5,6]C[5,6]2C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO){2|C<4>,2|H<1>,6|C<3>}	C[5,6](C[5,5]C[5,6a]N[5,6]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]N)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>,5|C<3>}	N(C[5,6]C[5,6]2C[6])(O)2	109.4000	1.360	2	110.0123	2.050	3	110.0123	2.050	3	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO)	C[5,6](C[5,5]C[5,6a]N[5,6]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]N)(H)	N(C[5,6]C[5,6]2C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO){2|C<4>,2|H<1>,6|C<3>}	C[5,6](C[5,5]C[5,6a]N[5,6]C[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5,6]C[6]N)(H){1|O<1>,1|O<2>,2|C<4>,3|H<1>,6|C<3>}	N(C[5,6]C[5,6]2C[6])(O)2	111.2370	0.000	1	110.0123	2.050	3	110.0123	2.050	3	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:N[5,6]-3:C[6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO)	C[5,6](C[5,6]C[5,6]C[6]N)(N[5,6]C[5,5]C[6])(C[6]C[6]HH)(H)	N(C[5,6]C[5,6]2C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5,6]N[5,6]C[6]H)(C[6]C[6a]O[6]H)(NOO){2|C<4>,2|H<1>,6|C<3>}	C[5,6](C[5,6]C[5,6]C[6]N)(N[5,6]C[5,5]C[6])(C[6]C[6]HH)(H){1|C<4>,1|O<2>,4|C<3>,6|H<1>}	N(C[5,6]C[5,6]2C[6])(O)2	106.8587	1.551	3	106.8587	2.405	3	106.8587	2.405	3	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO)	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO){1|H<1>,6|C<3>}	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(H){1|N<3>,1|O<1>,1|O<2>,5|C<3>,5|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	110.2570	0.000	1	110.2570	0.000	1	110.2570	0.000	1	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[6]-4:C[5]-4:N-3:	C[5,5]-4:C[6,6a]-3:C[5,6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(NOO)	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(NOO){1|C<4>,6|C<3>}	C[5,6](C[5,5]C[5,6a]C[5]N[5])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]N)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|H<1>,5|C<3>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	107.7140	0.000	1	107.7140	0.000	1	107.7140	0.000	1	109.1477	4.387	12	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:4:2:4:	4:3:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,5]-4:C[5,6]-4:O[6]-2:C-4:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH)	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]N)(O[6]C[6])(CH3)	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH){1|O<1>,1|O<2>,2|C<4>}	C[5,6](C[5,5]C[5]2O[5])(C[5,6]C[5]C[6]N)(O[6]C[6])(CH3){1|O<1>,2|O<2>,4|C<4>,5|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	107.4260	0.000	1	107.4260	0.000	1	107.4260	0.000	1	107.4260	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:4:4:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]N[5,6]HH)(NOO)	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[5,6]HH)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]N[5,6]HH)(NOO){2|C<3>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[5,6]HH)(H){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	109.0650	0.000	1	109.0650	0.000	1	109.0650	0.000	1	109.0650	0.000	1	111.8819	8.747	75	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	2:3:4:3:	4:4:1:1:	4:3:1:	O[5,6]-2:C[6]-3:C[5]-4:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH)	C[5](C[5,6]O[5,6]C[6]N)(C[5]C[5,6]C[5]H)(H)2	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH){1|C<2>,1|C<3>,2|C<4>,2|H<1>}	C[5](C[5,6]O[5,6]C[6]N)(C[5]C[5,6]C[5]H)(H)2{1|C<2>,1|C<3>,1|O<1>,3|C<4>}	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	116.7350	1.004	2	116.7350	1.008	2	117.1800	1.098	3	117.1800	1.098	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	2:3:4:3:	4:4:1:1:	4:3:1:	O[5,6]-2:C[6]-3:C[5]-4:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH)	C[5](C[5,6]O[5,6]C[6]N)(C[5]C[5,6]C[5a]H)(H)2	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[6]C[6,6]O)(C[5]C[5]HH)(NCH){1|C<2>,1|C<4>,2|C<3>,2|H<1>}	C[5](C[5,6]O[5,6]C[6]N)(C[5]C[5,6]C[5a]H)(H)2{1|C<2>,1|O<1>,2|C<3>,2|C<4>}	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	118.0700	0.000	1	118.0700	0.000	1	117.1800	1.098	3	117.1800	1.098	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	2:4:3:3:	4:4:1:1:	4:3:1:	O[5,6]-2:C[5]-4:C[6]-3:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]O)(NCH)	C[5](C[5,6]O[5,6]C[6]N)(C[5]C[5,6]C[6a]H)(H)2	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	C[5,6](O[5,6]C[5,6])(C[5]C[5]HH)(C[6]C[6]O)(NCH){1|C<2>,2|C<3>,2|H<1>}	C[5](C[5,6]O[5,6]C[6]N)(C[5]C[5,6]C[6a]H)(H)2{1|C<2>,1|O<1>,4|C<3>}	N(C[5,6]O[5,6]C[5]C[6])(CCO)(H)	115.2520	1.112	2	115.2520	1.236	2	115.2520	1.236	2	115.2520	1.236	2	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:2:2:3:	4:3:2:1:	4:4:4:	C[5]-4:O[5,6]-2:N[6]-2:N-3:	C[5,6]-4:C[5a]-3:O[5]-2:H-1:	C[5,6]-4:C-4:S-4:	C[5,6](C[5]C[5a]O[5]H)(O[5,6]C[5,6])(N[6]C[6])(NCS)	C[5](C[5,6]O[5,6]N[6]N)(C[5a]C[5a]S[5a])(O[5]C[5,6])(H)	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	C[5,6](C[5]C[5a]O[5]H)(O[5,6]C[5,6])(N[6]C[6])(NCS){1|C<3>,1|S<2>,3|C<4>}	C[5](C[5,6]O[5,6]N[6]N)(C[5a]C[5a]S[5a])(O[5]C[5,6])(H){1|H<1>,2|C<4>,3|C<3>}	N(C[5,6]O[5,6]C[5]N[6])(CC[6a]HH)(SC[6a]OO)	116.1830	0.000	1	116.1830	0.000	1	116.1830	0.000	1	116.1830	0.000	1	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:2:4:3:	4:4:1:1:	4:3:1:	C[5,6]-4:O[6]-2:C[5]-4:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:H-1:	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H)	C[5](C[5,6]C[5,6]O[6]N)(C[5]C[5]HH)(H)2	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	C[5,6](C[5,6]C[5]N[6]C)(O[6]C[6,6a])(C[5]C[5]HH)(NC[6a]H){2|C<3>,5|H<1>}	C[5](C[5,6]C[5,6]O[6]N)(C[5]C[5]HH)(H)2{1|N<3>,2|C<3>,2|H<1>}	N(C[5,6]C[5,6]C[5]O[6])(C[6a]C[6a]2)(H)	119.1370	0.000	1	119.1370	0.000	1	119.1370	0.000	1	119.1370	0.000	1	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:3:3:	4:3:4:1:	4:3:1:	C[5,6]-4:C[5]-4:C[6]-3:N-3:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH)	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(C[5]N[5]CC)(H)	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]O)(NCH){1|H<1>,6|C<3>}	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(C[5]N[5]CC)(H){1|Br<1>,1|O<1>,1|O<2>,3|C<3>,3|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)	112.6360	0.000	1	112.6360	0.000	1	112.6360	0.000	1	112.6360	0.000	1	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5,5,6,6]-4:C[5]-4:C[6]-3:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]O)(NCH)	C[5](C[5,6]C[5,5,6,6]C[6]N)(C[5]C[5,5,6]HH)(H)2	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]O)(NCH){2|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,5,6,6]C[6]N)(C[5]C[5,5,6]HH)(H)2{1|C<3>,1|N<3>,1|O<1>,1|O<2>,2|C<4>}	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	108.6440	0.000	1	108.6440	0.000	1	108.6440	0.000	1	108.5753	0.660	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	C[5](C[5,6]C[5,5,6]C[6]N)(C[5]C[5,5]HH)(H)2	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<3>,1|N<2>,1|O<2>,4|H<1>}	C[5](C[5,6]C[5,5,6]C[6]N)(C[5]C[5,5]HH)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	109.3510	0.000	1	109.3510	0.000	1	108.5410	1.312	2	108.5753	0.660	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5,5,6]-4:C[5]-4:C[6]-3:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH)	C[5](C[5,6]C[5,5,6]C[6]N)(C[5]C[5,5]HO)(H)2	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]HH)(C[6]C[6]H)(NCH){1|C<4>,1|N<2>,2|O<2>,3|H<1>}	C[5](C[5,6]C[5,5,6]C[6]N)(C[5]C[5,5]HO)(H)2{1|C<3>,1|C<4>,1|N<2>,2|H<1>}	N(C[5,6]C[5,5,6]C[5]C[6])(CCO)(H)	107.7310	0.000	1	107.7310	0.000	1	108.5410	1.312	2	108.5753	0.660	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:3:1:1:	4:1:1:	C[5,6]-4:C[6]-4:C[5]-4:N-3:	C[5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(NOO)	C[5](C[5,6]C[5,6]C[6]N)(N[5]C[5,5]C)(H)2	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[6]C[6a]O[6]H)(C[5]N[5]HH)(NOO){1|C<4>,6|C<3>}	C[5](C[5,6]C[5,6]C[6]N)(N[5]C[5,5]C)(H)2{1|O<2>,2|H<1>,4|C<3>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	111.1500	0.000	1	111.1500	0.000	1	111.1500	0.000	1	111.1500	0.000	1	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:3:1:1:	4:3:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[5]-3:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH)	C[5](C[5,6]C[5,6]C[6]N)(C[5]C[5,5]O)(H)2	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	C[5,6](C[5,6]C[5,5]O[6]C)(C[5]C[5]HH)(C[6]O[6]CH)(NCH){1|O<1>,1|O<2>,2|C<4>}	C[5](C[5,6]C[5,6]C[6]N)(C[5]C[5,5]O)(H)2{1|H<1>,3|C<4>,3|O<2>}	N(C[5,6]C[5,6]C[5]C[6])(CNO)(H)	109.8200	0.000	1	109.8200	0.000	1	109.8200	0.000	1	109.8200	0.000	1	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:3:3:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO)	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5,5]H)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5,5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO){1|H<1>,6|C<3>}	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5,5]H)(H){1|F<1>,1|O<2>,4|H<1>,5|C<3>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	108.2840	0.000	1	108.2840	0.000	1	109.4887	2.831	3	109.4887	2.831	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:3:3:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6a]O[6]H)(NOO)	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]C[6a]O[6]H)(NOO){1|H<1>,8|C<3>}	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<2>,4|H<1>,6|C<3>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	111.4110	0.000	1	111.4110	0.000	1	109.4887	2.831	3	109.4887	2.831	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:3:3:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[6a]-3:N[5]-3:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO)	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]C[5]H)(C[5]C[6a]N[5]H)(C[6]O[6]HH)(NOO){1|H<1>,6|C<3>}	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(N[5]C[5]H)(H){1|O<2>,5|C<3>,5|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	108.7710	0.000	1	108.7710	0.000	1	109.4887	2.831	3	109.4887	2.831	3	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(NOO)	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[6a]C[5]H)(C[6]O[6]HH)(NOO){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5,6]C[5,6]C[6]N)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|O<2>,2|C<4>,3|C<3>,4|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	108.5680	0.171	2	108.5680	0.029	2	108.5680	0.029	2	108.5680	0.029	2	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:4:1:1:	4:1:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:O-1:O-1:	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]N[5,6]HH)(NOO)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]N)(H)2	N(C[5,6]C[5,6]C[5]C[6])(O)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5,5]HH)(C[6]N[5,6]HH)(NOO){2|C<3>,2|H<1>,4|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]N)(H)2{1|O<1>,2|C<3>,2|N<3>,3|C<4>,3|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(O)2	109.6410	0.000	1	109.6410	0.000	1	109.6410	0.000	1	109.6410	0.000	1	112.2073	14.934	19	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5,6,6]	N	4:4:3:1:	4:4:3:4:	4:1:1:	C[5,5,6,6]-4:C[5]-4:N-3:H-1:	C[5,5,6]-4:C[5,6,6]-4:N[5,6]-3:C[5]-4:	C[5]-4:O-1:O-1:	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H)	C[5,5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[5,6]C[5,6]H)(C[5]C[5]HN)	N(C[5]C[5,5,6,6]C[5]H)(O)2	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6,6]C[5,5,6]O[6]H)(N[5,6]C[5,6]H)(C[5]C[5]HN){1|C<3>,4|H<1>,5|C<4>}	N(C[5]C[5,5,6,6]C[5]H)(O)2	110.8760	0.000	1	110.8760	0.000	1	110.8760	0.000	1	110.8760	0.000	1	110.8760	0.000	1	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	3:4:3:1:	4:4:4:1:	4:3:1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H)	C[5,5](C[5,5]C[5,6a]2H)(C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NCH)(H){4|C<3>,4|H<1>}	C[5,5](C[5,5]C[5,6a]2H)(C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H){4|C<3>}	N(C[5]C[5,6a]C[5,5]H)(CCO)(H)	114.8310	0.000	1	114.8310	0.000	1	114.8310	0.000	1	114.8310	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:2:3:1:	4:4:2:1:	4:3:1:	C[5,5]-4:O[5]-2:N-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NC[6a]H)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HN)(O[5]C[5])(H)	N(C[5]C[5,5]O[5]H)(C[6a]C[6a]N[6a])(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NC[6a]H)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HN)(O[5]C[5])(H){1|H<1>,3|C<4>}	N(C[5]C[5,5]O[5]H)(C[6a]C[6a]N[6a])(H)	111.3630	1.293	2	111.3630	1.671	2	111.3630	1.671	2	111.3630	1.671	2	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:2:4:3:	4:4:2:1:	4:3:1:	C[5,5]-4:O[5]-2:C-4:N-3:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CN)(O[5]C[5])(H)	N(C[5]C[5,5]O[5]C)(CNO)(H)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]CN)(O[5]C[5])(H){1|H<1>,3|C<4>}	N(C[5]C[5,5]O[5]C)(CNO)(H)	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	108.1320	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:3:3:1:	3:4:4:1:	4:3:3:	C[5,5]-4:C[5]-3:N-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:H-1:	C[5]-4:C-3:N-3:	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(NCN)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]HN)(H)	N(C[5]C[5,5]C[5]H)(COO)(NCH)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(NCN)(H){1|C<4>,2|C<3>,2|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]HN)(H){3|C<3>,4|H<1>}	N(C[5]C[5,5]C[5]H)(COO)(NCH)	112.7340	0.000	1	112.7340	0.000	1	112.7340	0.000	1	112.7340	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:3:3:1:	4:4:2:1:	4:3:1:	C[5,5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(NCH)(H)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]HN)(O[5]C[5])(H)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]O)(NCH)(H){1|C<3>,2|C<4>}	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5]C[5]HN)(O[5]C[5])(H){1|Cl<1>,1|O<1>,2|C<3>,3|H<1>}	N(C[5]C[5,5]C[5]H)(COO)(H)	117.0180	0.000	1	117.0180	0.000	1	117.0180	0.000	1	117.0180	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:3:3:1:	4:4:3:1:	4:3:1:	C[5,5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(NCH)(H)	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HN)(C[5]C[5]H)(H)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(NCH)(H){1|C<3>,1|N<3>,3|H<1>}	C[5,5](C[5,5]C[5]N[5]H)(C[5]C[5]HN)(C[5]C[5]H)(H){2|C<3>,2|H<1>}	N(C[5]C[5,5]C[5]H)(COO)(H)	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	112.8070	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:3:3:1:	4:4:4:1:	4:3:1:	C[5,5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]H)(H)	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[5]HH)(C[5]C[5]HN)(H)	N(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(NC[6a]H)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5]C[5]HH)(C[5]C[5]HN)(H){1|O<1>,2|H<1>,3|C<3>}	N(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)	117.8590	0.000	1	117.8590	0.000	1	117.8590	0.000	1	117.8590	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:3:3:3:	3:4:4:4:	4:3:1:	C[5,5]-4:C[5,6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[5,5]-4:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5,5]N[5]O[5]H)(C[5]C[5]HH)	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|N<3>,1|O<2>,2|C<4>,4|C<3>,4|H<1>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5,5]N[5]O[5]H)(C[5]C[5]HH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	N(C[5]C[5,6a]C[5,5]C[5])(COO)(H)	108.6590	0.000	1	108.6590	0.000	1	108.6590	0.000	1	108.6590	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:3:4:3:	3:3:4:4:	4:3:1:	C[5,5]-4:C[5]-3:C-4:N-3:	N[5,5]-3:C[5]-3:C[3]-4:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH)	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[3]C[3]2H)(C[5]C[5]CN)	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5,5](N[5,5]C[5,6a]O[5])(C[5]C[5,6a]O)(C[3]C[3]2H)(C[5]C[5]CN){1|O<1>,2|C<3>,4|H<1>}	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	113.8580	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:3:3:	4:1:1:	C[5,5]-4:C[5]-4:N-3:Br-1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(Br)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrN)(C[5]N[5]O)(N[5]C[5]C)	N(C[5]C[5,5]C[5]Br)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(Br){1|C<4>,1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]BrN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,4|H<1>}	N(C[5]C[5,5]C[5]Br)(O)2	110.0490	0.495	2	110.0490	0.245	2	110.0490	0.245	2	110.6753	0.701	4	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:3:3:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(C[5]N[5]O)(N[5]C[5]C)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N(C[5]C[5,5]C[5]H)(O)2	111.3015	0.538	2	111.3015	0.290	2	111.3015	0.290	2	110.6753	0.701	4	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5a]H)(NOO)(H)	C[5,5](N[5,5]C[5,5]C[5,6])(C[5]C[5,6]HH)(C[5]C[5]HN)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5,5](N[5,5]C[5,5]C[5,6])(C[5]C[5,6]HH)(C[5]C[5]HN)(H){2|C<4>,3|C<3>,3|H<1>}	N(C[5]C[5,5]C[5]H)(O)2	112.1355	1.826	2	112.1355	3.336	2	111.9646	2.621	12	111.9646	2.621	12	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]HN)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(C[5]C[5]HN)(H){3|C<3>,5|H<1>}	N(C[5]C[5,5]C[5]H)(O)2	111.8489	1.922	7	111.8489	3.693	7	111.9646	2.621	12	111.9646	2.621	12	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(C[5]S[5]HH)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	C[5,5](N[5,5]C[5,5]C[5])(C[5]C[5]HN)(C[5]S[5]HH)(H){3|C<3>,3|H<1>}	N(C[5]C[5,5]C[5]H)(O)2	110.6820	0.000	1	110.6820	0.000	1	111.9646	2.621	12	111.9646	2.621	12	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]HN)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]HN)(H){1|C<3>,1|C<4>,6|H<1>}	N(C[5]C[5,5]C[5]H)(O)2	112.9090	0.000	1	112.9090	0.000	1	111.9646	2.621	12	111.9646	2.621	12	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HN)(C[5]S[5]HH)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H){1|C<3>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HN)(C[5]S[5]HH)(H){1|C<3>,1|C<4>,4|H<1>}	N(C[5]C[5,5]C[5]H)(O)2	112.7710	0.000	1	112.7710	0.000	1	111.9646	2.621	12	111.9646	2.621	12	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	3:4:4:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]HN)(H)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H){1|O<1>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]C[5]HN)(H){1|C<3>,1|O<1>,5|H<1>}	N(C[5]C[5,5]C[5]H)(COO)(H)	113.0210	0.000	1	113.0210	0.000	1	113.0210	0.000	1	113.0210	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:3:4:2:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5,6a]-3:C[5]-4:O-2:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H)	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(OH)	N(C[5]C[5,5]C[5]H)(CHO)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H){1|H<1>,1|O<2>,4|C<3>}	C[5,5](C[5,5]C[6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(OH){1|O<2>,3|H<1>,5|C<3>}	N(C[5]C[5,5]C[5]H)(CHO)(H)	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	112.5410	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H)	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HN)(O[5]C[5])(H)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H){1|H<1>,1|O<2>,3|C<4>}	C[5,5](C[5,5]C[5]O[5]C)(C[5]C[5]HN)(O[5]C[5])(H){1|N<3>,2|H<1>,3|C<4>}	N(C[5]C[5,5]C[5]H)(COO)(H)	112.1460	0.000	1	112.1460	0.000	1	111.0510	2.398	2	113.0180	12.806	3	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HN)(O[5]C[5])(H)	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H){1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HN)(O[5]C[5])(H){1|O<2>,5|H<1>}	N(C[5]C[5,5]C[5]H)(CCO)(H)	109.9560	0.000	1	109.9560	0.000	1	111.0510	2.398	2	113.0180	12.806	3	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C[5a]-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H)	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]HN)(O[5]C[5])(H)	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5,5](C[5,5]N[5]O[5]H)(C[5]C[5]HN)(O[5]C[5])(H){1|C<4>,1|N<3>,2|H<1>}	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	116.9520	0.000	1	116.9520	0.000	1	116.9520	0.000	1	113.0180	12.806	3	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4: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)(C[5]S[5]HH)(NCH)(H)	C[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]HN)(C[5]N[5]HH)(H)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|N<3>,2|O<1>,3|H<1>}	C[5,5](C[5,5]C[5]S[5]H)(C[5]C[5]HN)(C[5]N[5]HH)(H){2|O<1>,5|H<1>}	N(C[5]C[5,5]C[5]H)(COO)(H)	111.6320	0.000	1	111.6320	0.000	1	111.6320	0.000	1	112.2675	0.808	2	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:S[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H)	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HN)(S[5]C[5]OO)(H)	N(C[5]C[5,5]C[5]H)(CNN)(H)	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HN)(S[5]C[5]OO)(H){1|C<3>,1|O<2>,6|H<1>}	N(C[5]C[5,5]C[5]H)(CNN)(H)	112.9030	0.000	1	112.9030	0.000	1	112.9030	0.000	1	112.2675	0.808	2	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:4:4:4:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C[5]-4:C[5]-4:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H)	C[5,5](C[5]C[5]HH)2(C[5]C[5]HN)(C[5]C[5]HO)	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H){1|O<2>,2|C<4>,7|H<1>}	C[5,5](C[5]C[5]HH)2(C[5]C[5]HN)(C[5]C[5]HO){8|H<1>}	N(C[5]C[5,5]C[5]H)(CCO)(H)	111.8804	0.805	5	111.8804	0.649	5	111.8804	0.649	5	111.8804	0.649	5	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:3:	3:3:4:3:	4:3:1:	C[5,5]-4:C[5]-4:C-3:N-3:	C[5,6a]-3:C[5,6a]-3:C[5]-4:N[5]-3:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[5]C[5]CN)(N[5]C[5]C)	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]N[6a])(C[5]C[5]CN)(N[5]C[5]C){1|N<2>,4|C<3>,4|H<1>}	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	107.6480	0.000	1	107.6480	0.000	1	107.6480	0.000	1	107.6480	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:3:3:	4:4:2:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:N-3:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NOO)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]NN)(O[5]C[5])(H)	N(C[5]C[5,5]C[5]N)(O)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NOO)2{1|H<1>,2|C<4>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]NN)(O[5]C[5])(H){2|N<3>,4|H<1>}	N(C[5]C[5,5]C[5]N)(O)2	111.0232	1.133	23	111.0232	1.284	23	111.0232	1.284	23	111.0232	1.284	23	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:4:3:	3:3:4:3:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O){2|C<4>,3|C<3>,6|H<1>}	N(C[5]C[5,5]C[5]C)(O)2	106.8620	0.000	1	106.8620	0.000	1	107.5075	0.833	2	107.5075	0.833	2	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:4:3:	3:3:4:3:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:C[5]-3:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]C[5])(C[5]C[5]CN)(C[5]N[5]O){2|C<4>,3|C<3>,6|H<1>}	N(C[5]C[5,5]C[5]C)(O)2	108.1530	0.000	1	108.1530	0.000	1	107.5075	0.833	2	107.5075	0.833	2	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:4:3:	3:4:3:3:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N(C[5]C[5,5]C[5]C)(O)2	105.6550	0.629	2	105.6550	0.396	2	105.9025	0.339	4	105.9025	0.339	4	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:4:3:	3:4:3:3:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:C[5]-4:C[5]-3:N[5]-3:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(C[5]N[5]O)(N[5]C[5]C){3|C<3>,5|H<1>}	N(C[5]C[5,5]C[5]C)(O)2	106.1500	0.612	2	106.1500	0.375	2	105.9025	0.339	4	105.9025	0.339	4	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,5]	N	4:4:4:3:	4:4:2:1:	4:3:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CN)(O[5]C[5])(H)	N(C[5]C[5,5]C[5]C)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	C[5,5](C[5,5]O[5]2H)(C[5]C[5]CN)(O[5]C[5])(H){1|H<1>,3|C<4>}	N(C[5]C[5,5]C[5]C)(CCO)(H)	113.0220	0.000	1	113.0220	0.000	1	113.0220	0.000	1	113.0220	0.000	1	111.2504	5.805	69	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	3:4:3:1:	4:4:4:4:	4:3:1:	C[5,6a]-3:C[5,6]-4:N-3:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:C-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H)	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3)	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]2C)(NC[6a]H)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	C[5,6](C[5,6]C[5,6a]O[5,6]H)(C[5,6]C[5,6a]C[6]H)(C[5]C[5,6a]HN)(CH3){1|N<3>,2|C<4>,4|C<3>}	N(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(H)	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	115.5550	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:3:1:	3:3:4:4:	4:3:1:	C[5,6]-4:N[5]-3:N-3:H-1:	C[5,6a]-3:C[6]-3:C[5]-4:C[6]-4:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(NCH)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6])(C[5]N[5]HN)(C[6]C[6]HH)	N(C[5]C[5,6]N[5]H)(COO)(H)	C[5](C[5,6]C[5,6a]C[6]2)(N[5]C[5,6a]C)(NCH)(H){1|C<4>,2|H<1>,4|C<3>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6]C[6a]C[6])(C[5]N[5]HN)(C[6]C[6]HH){1|C<4>,1|N<3>,4|C<3>,4|H<1>}	N(C[5]C[5,6]N[5]H)(COO)(H)	115.9785	0.103	2	115.9785	0.011	2	115.9785	0.011	2	115.9785	0.011	2	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:3:1:	3:4:3:4:	4:4:1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH){1|C<4>,4|H<1>,5|C<3>}	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	116.0260	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:3:1:	4:4:2:2:	4:1:1:	C[5,6]-4:C[5]-3:N-3:H-1:	C[5,6]-4:C[5]-4:O[6]-2:O-2:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(NOO)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HN)(O[6]C[6])(OC)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]H)(NOO)(H){2|C<4>,2|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HN)(O[6]C[6])(OC){1|C<4>,6|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	108.8770	0.000	1	108.8770	0.000	1	108.8770	0.000	1	108.8770	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:3:1:	4:4:4:1:	4:3:3:	C[5,6]-4:N[5]-3:N-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C[6a]-3:N-3:	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(NC[6a]N)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HN)(C[6]C[6]HH)(H)	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[6a]C[5])(NC[6a]N)(H){2|C<3>,2|C<4>,5|H<1>}	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]HN)(C[6]C[6]HH)(H){1|C<3>,1|C<4>,6|H<1>}	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(NC[6a]C)	111.1690	0.000	1	111.1690	0.000	1	111.1690	0.000	1	111.1690	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:3:1:	4:4:4:4:	4:3:3:	C[5,6]-4:N[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C[6]-4:C[6]-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(NC[6a]2)(H)	C[5,6](C[5]C[5]HH)(C[5]N[5]HN)(C[6]C[6]CH)(C[6]C[6]HH)	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)2	C[5](C[5,6]C[5]C[6]2)(N[5]C[6a]C[5])(NC[6a]2)(H){2|C<3>,5|C<4>,5|H<1>}	C[5,6](C[5]C[5]HH)(C[5]N[5]HN)(C[6]C[6]CH)(C[6]C[6]HH){1|C<3>,3|H<1>,4|C<4>}	N(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)2	116.6730	0.000	1	116.6730	0.000	1	116.6730	0.000	1	116.6730	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:4:3:	4:4:2:1:	4:3:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:O[6]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH)	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CN)(O[6]C[6])(H)	N(C[5]C[5,6]C[5]C)(CCO)(H)	C[5](C[5,6]C[5,6]O[6]H)(C[5]O[5]O)(CH3)(NCH){1|H<1>,2|C<4>}	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]CN)(O[6]C[6])(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	N(C[5]C[5,6]C[5]C)(CCO)(H)	113.2700	0.000	1	113.2700	0.000	1	113.2700	0.000	1	113.2700	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:4:3:	4:4:4:1:	4:3:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	114.0365	0.117	2	114.0365	0.014	2	114.1650	1.460	4	114.1650	1.460	4	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:4:3:	4:4:4:1:	4:3:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	115.7600	0.000	1	114.2935	4.301	2	114.1650	1.460	4	114.1650	1.460	4	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:3:4:3:	4:4:4:1:	4:3:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NCH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|O<2>,2|O<1>}	N(C[5]C[5,6]C[5]C)(CC[6a]O)(H)	112.8270	0.000	1	114.2935	4.301	2	114.1650	1.460	4	114.1650	1.460	4	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(NOO)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]HN)(H)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|H<1>,3|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]H)(C[5]C[5]HN)(H){1|C<4>,3|C<3>,5|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	113.7290	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:3:1:	3:4:4:1:	4:3:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5,6]-3:C[5]-4:C[6]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H)	C[5,6](C[5,6]N[6]O[5])(C[5]C[5]HN)(C[6]C[6]HH)(H)	N(C[5]C[5,6]C[5]H)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H){1|C<3>,1|N<2>,2|H<1>}	C[5,6](C[5,6]N[6]O[5])(C[5]C[5]HN)(C[6]C[6]HH)(H){1|N<3>,1|O<1>,2|H<1>}	N(C[5]C[5,6]C[5]H)(COO)(H)	115.7110	0.000	1	115.7110	0.000	1	115.7110	0.000	1	115.7110	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:3:1:	3:4:4:2:	4:1:1:	C[5,6]-4:C[5]-4:N-3:Br-1:	C[5,6]-3:C[5]-4:C[6]-4:O-2:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(Br)	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]BrN)(C[6]C[6]HH)(OH)	N(C[5]C[5,6]C[5]Br)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(Br){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]O)(C[5]C[5]BrN)(C[6]C[6]HH)(OH){1|C<3>,1|C<4>,4|H<1>}	N(C[5]C[5,6]C[5]Br)(O)2	105.4480	0.000	1	105.4480	0.000	1	105.4480	0.000	1	105.4480	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[6]-4:N[5,6]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]O[5]H)(NOO)(H)	C[5,6](C[6]C[6a]C[6]H)(N[5,6]O[5]O[6])(C[5]C[5]HN)(H)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]O[5]H)(NOO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5,6](C[6]C[6a]C[6]H)(N[5,6]O[5]O[6])(C[5]C[5]HN)(H){1|C<4>,3|C<3>,3|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	114.9660	0.000	1	114.9660	0.000	1	114.9660	0.000	1	114.9660	0.000	1	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5,6]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]O)(C[5]C[5]HN)(H)	N(C[5]C[5,6]C[5]H)(CCO)(H)	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5]C[6]O)(C[5]C[5]HN)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,5|H<1>}	N(C[5]C[5,6]C[5]H)(CCO)(H)	114.1390	0.625	2	114.1390	0.391	2	114.1390	0.391	2	114.1390	0.391	2	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:3:1:	4:4:4:2:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]CH)(NOO)(H)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HN)(C[6]C[6]HH)(OH)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]CH)(NOO)(H){1|C<3>,1|C<4>,5|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HN)(C[6]C[6]HH)(OH){2|C<3>,4|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	108.5020	0.000	2	108.5020	0.000	2	108.0930	1.158	4	108.0930	1.158	4	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:3:1:	4:4:4:2:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(H)	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HN)(C[6]C[6]HH)(OH)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(H){1|C<4>,4|C<3>,4|H<1>}	C[5,6](C[5,6]C[5,6]HH)(C[5]C[5]HN)(C[6]C[6]HH)(OH){3|C<3>,3|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	107.6840	1.674	2	107.6840	2.804	2	108.0930	1.158	4	108.0930	1.158	4	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5,6]	N	4:4:4:3:	3:3:4:1:	4:1:1:	C[5,6]-4:C[5]-4:C-4:N-3:	C[6,6a]-3:N[5,6]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO)	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H)	N(C[5]C[5,6]C[5]C)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO){1|S<4>,5|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[6]N[5])(C[5]C[5]CN)(H){1|N<2>,1|N<3>,1|S<4>,2|H<1>,3|C<3>}	N(C[5]C[5,6]C[5]C)(O)2	106.6950	1.213	2	106.6950	1.472	2	106.6950	1.472	2	106.6950	1.472	2	112.2534	13.753	24	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	3:4:3:1:	4:3:1:	N[5]-3:C[5]-4:N-3:H-1:	N[5]-3:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H)	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H){1|C<4>,1|H<1>,3|C<3>}	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)	112.7665	2.268	2	112.7665	5.142	2	112.7665	5.142	2	112.7665	5.142	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	3:4:3:1:	4:4:3:	N[5]-3:C[5]-4:N-3:H-1:	N[5]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H)	N(C[5]C[5]N[5]H)2(C[6a]C[6a]2)	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]C[5])(H){1|C<4>,1|H<1>,3|C<3>}	C[5](N[5]C[6a]C[5])(C[5]N[5]HN)(NC[6a]H)(H){1|C<4>,1|H<1>,3|C<3>}	N(C[5]C[5]N[5]H)2(C[6a]C[6a]2)	114.8575	0.575	2	114.8575	0.330	2	114.8575	0.330	2	114.8575	0.330	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:2:3:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCH)(H)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	114.2895	1.085	2	114.2895	1.178	2	114.2895	1.178	2	114.2895	1.178	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:2:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:C-3:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO)	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CC)(NC[6a]H)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCO)(COO){2|C<3>}	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	115.4920	0.000	1	115.4920	0.000	1	115.4920	0.000	1	115.4920	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:2:4:4:	4:3:1:	C[5,6]-3:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H)	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CH3)2	N(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6]C[5,6]C[6])(C[5]O[5]CC)(NC[6a]H)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CH3)2{2|C<3>}	N(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)	114.7030	0.000	1	114.7030	0.000	1	114.7030	0.000	1	114.7030	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:1:1:	4:4:3:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(H)2	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[5]C)(H){1|H<1>,1|O<1>,2|C<3>}	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]O)(H)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	116.0010	0.000	1	116.0010	0.000	1	116.0010	0.000	1	116.0010	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:2:3:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:C-3:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H)	C[5](C[5]C[5,6a]HN)(C[6a]C[6a]2)(O[5]C[5,6a])(CCC)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]O[5]C)(NHP)(H){1|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HN)(C[6a]C[6a]2)(O[5]C[5,6a])(CCC){2|H<1>,4|C<3>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	111.9720	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:3:1:	4:3:3:	C[5]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H){1|C<3>,1|H<1>}	N(C[5]C[5]2H)(COO)(NCH)	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	113.5890	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H)	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NOO)(H){1|Br<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(O)2	109.6970	0.000	1	109.6970	0.000	1	109.6970	0.000	1	110.6480	1.809	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:4:1:	4:1:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C[6]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(NOO)(H)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(C[6]C[6]2H)(H)	N(C[5]C[5,6a]C[5]H)(O)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6]N[5]H)(NOO)(H){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(C[6]C[6]2H)(H){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	N(C[5]C[5,6a]C[5]H)(O)2	111.5990	0.000	1	111.5990	0.000	1	111.5990	0.000	1	110.6480	1.809	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:4:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]C)(CF3)(H)	N(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(NCH)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]C)(CF3)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(COO)(H)	113.6520	0.000	1	113.6520	0.000	1	113.6520	0.000	1	113.6520	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:3:1:	N[5,5]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HN)(H)2	N(C[5]N[5,5]C[5]H)(CCO)(H)	C[5](N[5,5]C[5,6a]C[5,5])(C[5]C[5]HH)(NCH)(H){1|H<1>,1|N<3>,4|C<3>}	C[5](C[5]C[5,5]CC)(C[5]N[5,5]HN)(H)2{1|C<3>,1|H<1>,1|N<3>}	N(C[5]N[5,5]C[5]H)(CCO)(H)	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OC)(H)	N(C[5]C[5,6a]C[5]H)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OC)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(CNO)(H)	112.4700	0.000	1	112.4700	0.000	1	112.6208	3.623	4	112.6208	3.623	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H)	N(C[5]C[5,6a]C[5]H)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(CCC)(H)	115.2220	0.000	1	115.2220	0.000	1	112.6208	3.623	4	112.6208	3.623	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H)	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)	112.1290	0.000	1	112.1290	0.000	1	112.6208	3.623	4	112.6208	3.623	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H)	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(CC[6a]S)(H)	110.6620	0.000	1	110.6620	0.000	1	112.6208	3.623	4	112.6208	3.623	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H)	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NHP)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(PBCC)(H)	116.3545	1.406	2	116.3545	1.978	2	116.3545	1.978	2	116.3545	1.978	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:3:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	114.8440	0.000	1	114.8440	0.000	1	114.8440	0.000	1	114.8440	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:4:4:	4:3:3:	N[5]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C[6a]-3:C[6a]-3:	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(NC[6a]2)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)2	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](N[5]C[6a]C[5])(C[5]C[5]CC)(NC[6a]2)(H){2|C<3>,2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HN)(CH3)2{1|C<3>,2|C<4>}	N(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	118.0120	0.000	1	118.0120	0.000	1	118.0120	0.000	1	118.0120	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	3:4:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	107.2002	1.244	4	107.2002	1.549	4	107.2002	1.549	4	107.2002	1.549	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	3:4:3:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5,6a]-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[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|S<2>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	108.8180	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:1:1:	4:3:1:	C[6a]-3:C[5]-4:N[5]-3:N-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH)	C[5](C[5]C[6a]N[5]N)(C[5]C[6a]N[5])(H)2	N(C[5]C[6a]C[5]N[5])(COO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]N[5]C)(NCH){2|H<1>,3|C<3>}	C[5](C[5]C[6a]N[5]N)(C[5]C[6a]N[5])(H)2{5|C<3>}	N(C[5]C[6a]C[5]N[5])(COO)(H)	112.7605	1.109	2	112.7605	1.231	2	112.7605	1.231	2	112.7605	1.231	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:2:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:O[5]-2:C-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO){1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:2:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:O[5]-2:C-4:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5]H)(O[5]C[5])(CH3)	N(C[5]C[5,6a]C[5]2)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NHS){1|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5]H)(O[5]C[5])(CH3){1|C<4>,1|N<3>,2|C<3>,2|O<1>}	N(C[5]C[5,6a]C[5]2)(SCO)(H)	107.5210	0.000	1	107.5210	0.000	1	107.5210	0.000	1	107.4330	0.015	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:2:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	107.3450	0.000	1	107.3450	0.000	1	107.3450	0.000	1	107.4330	0.015	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:C[5]-3:F-1:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[6a]N[5])(C[5]N[5]O)(F)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2F)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]C[6a]N[5])(C[5]N[5]O)(F){1|N<3>,1|O<1>,5|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	105.9160	0.000	1	105.9160	0.000	1	105.9160	0.000	1	105.9160	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:3:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:C[5]-3:C-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2C)(C[5]N[5]O)(NCH){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]H)(C[5]C[5,6a]O)(COO){1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	110.2840	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:4:2:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:C-4:N[5]-2:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5])	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	107.8420	0.000	1	107.8420	0.000	1	107.8420	0.000	1	107.8420	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(NOO)(H)	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(NOO)(H){1|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HN)(H){1|Br<1>,1|H<1>,1|O<1>,2|C<3>,2|C<4>}	N(C[5]C[5]O[5]H)(O)2	109.4770	0.000	1	109.5692	0.392	4	109.5692	0.392	4	108.9623	0.606	18	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(NOO)(H)	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6]C[6a]H)(O[5]C[5,6])(NOO)(H){1|C<4>,3|C<3>}	C[5](C[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]O[5]HN)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	N(C[5]C[5]O[5]H)(O)2	109.6000	0.763	3	109.5692	0.392	4	109.5692	0.392	4	108.9623	0.606	18	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a,6a]C[6a])(C[5]O[5]HN)(H){1|O<1>,2|O<2>,4|C<3>}	N(C[5]C[5]O[5]H)(O)2	109.2280	0.000	1	109.2280	0.000	1	108.7889	0.557	14	108.9623	0.606	18	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H){1|Br<1>,2|H<1>,4|C<3>}	N(C[5]C[5]O[5]H)(O)2	108.7160	0.000	1	109.2820	0.641	2	108.7889	0.557	14	108.9623	0.606	18	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H){3|H<1>,4|C<3>}	N(C[5]C[5]O[5]H)(O)2	109.8480	0.000	1	109.2820	0.641	2	108.7889	0.557	14	108.9623	0.606	18	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H){4|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H){1|Br<1>,1|H<1>,5|C<3>}	N(C[5]C[5]O[5]H)(O)2	109.4190	0.371	3	108.6594	0.573	11	108.7889	0.557	14	108.9623	0.606	18	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NOO)(H){4|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H){2|H<1>,5|C<3>}	N(C[5]C[5]O[5]H)(O)2	108.3745	0.663	8	108.6594	0.573	11	108.7889	0.557	14	108.9623	0.606	18	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:3:3:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NCN)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(NCN)(H){4|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[6a]C[6a]2)(C[5]O[5]HN)(H){2|H<1>,5|C<3>}	N(C[5]C[5]O[5]H)(COO)(NCH)	116.7190	0.000	1	116.7190	0.000	1	116.7190	0.000	1	116.2715	0.401	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:3:4:1:	4:3:3:	C[5]-4:S[5]-2:N-3:H-1:	C[5,5a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]S[5]HN)(H)	N(C[5]C[5]S[5]H)(COO)(NCH)	C[5](C[5]C[5,5a]C[6a]H)(S[5]C[5,5a])(NCN)(H){1|N<3>,3|C<3>}	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]S[5]HN)(H){1|N<3>,2|H<1>,4|C<3>}	N(C[5]C[5]S[5]H)(COO)(NCH)	115.8240	0.000	1	115.8240	0.000	1	115.8240	0.000	1	116.2715	0.401	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:4:3:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(NOO)(H)	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]HN)(CCH)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]CH)(O[5]C[5,6a])(NOO)(H){2|C<3>}	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]O[5]HN)(CCH)(H){3|C<3>}	N(C[5]C[5]O[5]H)(O)2	107.3720	0.000	1	107.3720	0.000	1	107.3720	0.000	1	107.3720	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	3:4:3:1:	4:3:3:	C[5]-4:O[5]-2:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NCN)(H)	C[5](C[6a]C[6a]2)(C[5]O[5]HN)(C[5]C[5]S)(H)	N(C[5]C[5]O[5]H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(O[5]C[5])(NCN)(H){1|C<4>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HN)(C[5]C[5]S)(H){1|C<4>,2|C<3>,2|H<1>}	N(C[5]C[5]O[5]H)(COO)(NCH)	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	4:3:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5,6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]C[5]H)(O[5]C[5,6a])(NOO)(H)	C[5](C[5]C[5,6a]N[5a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]O[5]HN)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,6a]C[5]H)(O[5]C[5,6a])(NOO)(H){1|N<3>,4|C<3>}	C[5](C[5]C[5,6a]N[5a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]O[5]HN)(H){1|H<1>,1|N<3>,1|O<1>,6|C<3>}	N(C[5]C[5]O[5]H)(O)2	108.9360	0.359	2	108.9360	0.129	2	108.9360	0.129	2	108.9360	0.129	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:3:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]HN)(H)2{2|H<1>}	N(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	113.2390	4.098	2	113.2390	16.797	2	113.7022	6.423	4	113.7022	6.423	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:3:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H)	C[5](C[5]C[5]HO)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]H)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]HN)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(H)	114.1655	1.271	2	114.1655	1.615	2	113.7022	6.423	4	113.7022	6.423	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:3:3:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:C-3:	C[5](C[5]C[5]HH)(O[5]C[5])(NCC)(H)	C[5](C[5]C[5]HO)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(CCH)(CNO)	C[5](C[5]C[5]HH)(O[5]C[5])(NCC)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]HN)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]O[5]H)(CCH)(CNO)	116.8300	0.000	1	116.8300	0.000	1	116.8300	0.000	1	116.8300	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:3:4:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:C-4:	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]C)(H)	C[5](C[5]C[5]HO)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	C[5](C[5]C[5]HH)(O[5]C[5])(NC[6a]C)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HO)(C[5]O[5]HN)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]O[5]H)(C[6a]N[6a]2)(CH3)	115.0440	0.000	1	115.0440	0.000	1	115.0440	0.000	1	115.0440	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:4:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(SO3)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]HN)(H)2{2|H<1>}	N(C[5]C[5]O[5]H)(SO3)(H)	109.8150	0.000	1	109.8150	0.000	1	109.8150	0.000	1	109.8150	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:4:1:	4:1:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(NOO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HN)(CHHS)(H)	N(C[5]C[5]O[5]H)(O)2	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(NOO)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HN)(CHHS)(H){1|H<1>,2|C<4>}	N(C[5]C[5]O[5]H)(O)2	108.7470	0.000	1	108.7470	0.000	1	108.7470	0.000	1	108.7470	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:3:3:	3:4:3:1:	4:3:1:	C[5]-4:O[5]-2:C-3:N-3:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH)	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(C[5]N[5]Br)(H)	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(O[5]N[5])(COO)(NCH){1|Br<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(C[5]N[5]Br)(H){2|C<3>,2|H<1>}	N(C[5]C[5]O[5]C)(CC[6a]O)(H)	114.3880	0.000	1	114.3880	0.000	1	114.3880	0.000	1	114.3880	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:4:3:	3:4:2:1:	4:4:4:	C[5]-4:O[5]-2:C-4:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC)	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(O[5]C[5])(H)	N(C[5]C[5]O[5]C)(CCCH)2	C[5](C[5]C[6a]O[5]H)(O[5]C[5])(CC3)(NCC){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]CN)(O[5]C[5])(H){3|C<3>,3|H<1>}	N(C[5]C[5]O[5]C)(CCCH)2	113.1970	0.000	1	113.1970	0.000	1	113.1970	0.000	1	113.1970	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:2:4:3:	4:4:4:1:	4:4:3:	C[5]-4:O[5]-2:C-4:N-3:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC)	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H)	N(C[5]C[5]O[5]C)(CCHH)(COO)	C[5](C[5]C[5,5]CH)(O[5]C[5,5])(CCHH)(NCC){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5,6]H)(C[5]O[5]CN)(CH3)(H){1|H<1>,4|C<4>}	N(C[5]C[5]O[5]C)(CCHH)(COO)	118.1350	0.000	1	118.1350	0.000	1	118.1350	0.000	1	118.1350	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:3:4:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<2>,1|O<1>,3|H<1>,4|C<3>}	N(C[5]C[5]2H)(CC[6a]O)(H)	115.1300	0.000	1	115.4220	0.171	2	115.4220	0.171	2	115.4220	0.171	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:3:4:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(NCH)(H){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<3>,1|O<1>,3|H<1>,4|C<3>}	N(C[5]C[5]2H)(CC[6a]O)(H)	115.7140	0.000	1	115.4220	0.171	2	115.4220	0.171	2	115.4220	0.171	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:3:4:4:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-4:C-4:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(CH3)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	114.9590	0.000	1	114.9590	0.000	1	114.9590	0.000	1	114.9590	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-3:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H)	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(NC[6a]H)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]C[6])(C[5]C[5]HN)(NCN)(H){2|C<4>,2|H<1>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	114.7630	0.000	1	114.7630	0.000	1	114.7630	0.000	1	114.7630	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:3:1:	4:3:3:	C[5]-4:C[5]-3:N-3:H-1:	C[5a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(C[5]C[5]H)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5a]C[5]H)(C[5]C[5]C)(NCN)(H){2|C<3>,2|H<1>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(C[5]C[5]H)(H){1|N<3>,2|H<1>,3|C<3>}	N(C[5]C[5]2H)(COO)(NCH)	113.0990	0.000	1	113.0990	0.000	1	113.0990	0.000	1	113.0990	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:4:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H)	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(CCCH)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]N[5,5]CH)(C[5]N[5,5]O)(NCH)(H){1|C<3>,1|C<4>}	C[5](N[5,5]N[5,5]C[5])(C[5]C[5]HN)(CCCH)(H){1|H<1>,1|O<1>,3|C<3>}	N(C[5]C[5]2H)(COO)(H)	114.1090	0.000	1	114.1090	0.000	1	114.1090	0.000	1	114.1090	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:4:1:	4:3:2:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:N-2:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)2(H)	N(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCN)(H){1|N<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)2(H){3|C<3>,3|H<1>}	N(C[5]C[5]2H)(COO)(NC)	111.5450	0.000	1	111.5450	0.000	1	111.5450	0.000	1	111.5450	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:4:4:	3:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]HH)(CH3)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[6a]C[5]C)(C[5]O[5]O)(NC[6a]H)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]O[5]HH)(CH3){1|O<1>,2|C<3>,2|H<1>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	118.5720	0.000	1	118.5720	0.000	1	118.5720	0.000	1	118.5720	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:2:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]S[5]HH)(C[5]N[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(S[5]N[5])(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]S[5]HH)(C[5]N[5]O)(NCH)(H){1|C<4>}	C[5](C[5]C[5]HN)(S[5]N[5])(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]2H)(COO)(H)	113.9610	0.110	2	113.9610	0.012	2	113.9610	0.012	2	113.9610	0.012	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|O<1>,1|O<2>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2{1|O<1>,1|O<2>}	N(C[5]C[5]2H)(COO)(H)	114.8450	0.561	3	114.8450	0.315	3	114.8450	0.315	3	114.8450	0.315	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]O)(NCH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]O)(NCH)(H){5|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<3>,2|H<1>,2|O<1>,5|C<3>}	N(C[5]C[5]2H)(CC[6a]O)(H)	115.2590	0.000	1	115.2590	0.000	1	115.2590	0.000	1	115.2590	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	3:4:1:	C[5]-4:N[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HN)(H)2	N(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HN)(H)2{1|C<4>,1|O<1>}	N(C[6a]C[6a]N[6a])(C[5]C[5]N[5]H)(H)	113.9160	0.000	1	113.9160	0.000	1	113.9160	0.000	1	113.9160	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]S[5]HH)(C[5]C[5]C)(NOO)(H)	C[5](C[5]C[5]HN)(S[5]C[5]OO)(H)2	N(C[5]C[5]2H)(O)2	C[5](C[5]S[5]HH)(C[5]C[5]C)(NOO)(H){1|Br<1>,2|O<1>}	C[5](C[5]C[5]HN)(S[5]C[5]OO)(H)2{1|Br<1>,1|C<4>}	N(C[5]C[5]2H)(O)2	109.1670	0.000	1	109.1670	0.000	1	109.1670	0.000	1	109.1670	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)2{1|O<1>,2|C<4>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	114.9520	0.000	1	114.9520	0.000	1	115.3895	0.383	2	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)2{1|O<1>,2|C<4>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	115.8270	0.000	1	115.8270	0.000	1	115.3895	0.383	2	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:H-1:I-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NCH)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)(I)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NCH)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)(I){1|O<1>,2|C<4>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	117.4150	0.000	1	117.4150	0.000	1	117.4150	0.000	1	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(NCH)(H)	C[5](C[5,6]C[6]2N[5])(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5]O)(NCH)(H){1|H<1>,2|C<4>}	C[5](C[5,6]C[6]2N[5])(C[5]C[5]HN)(H)2{1|O<1>,2|C<4>,5|H<1>}	N(C[5]C[5]2H)(COO)(H)	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|C<4>}	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2{1|O<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	116.2360	0.000	1	116.2360	0.000	1	116.1827	0.368	6	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|C<4>}	C[5](C[5]C[5]HN)(C[5]O[5]CC)(H)2{1|O<1>}	N(C[5]C[5]2H)(COO)(H)	116.6800	0.000	1	116.6800	0.000	1	116.1827	0.368	6	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NCH)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2{1|O<1>}	N(C[5]C[5]2H)(CCO)(H)	116.1635	0.829	2	116.1635	0.688	2	116.1827	0.368	6	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(H)2	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]S[5]HH)(H)2{1|O<1>}	N(C[5]C[5]2H)(CCO)(H)	116.5460	0.000	1	116.5460	0.000	1	116.1827	0.368	6	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]O)(NCH)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]S[5]HH)(H)2{1|O<1>}	N(C[5]C[5]2H)(COO)(H)	115.3070	0.000	1	115.3070	0.000	1	116.1827	0.368	6	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HN)(H)2	N(C[5]C[5]N[5]H)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HN)(H)2{1|C<3>,2|H<1>}	N(C[5]C[5]N[5]H)(CCO)(H)	114.1030	0.402	2	114.1030	0.161	2	114.1030	0.161	2	115.4913	2.035	12	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:2:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:O-2:	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCO)(H)	C[5](C[5]C[4]C[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCO)(H){1|C<4>,2|H<1>}	C[5](C[5]C[4]C[5]H)(C[5]C[5]HN)(H)2{1|C<4>,1|N<3>,3|H<1>}	N(C[5]C[5]2H)(CCO)(OH)	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	114.3570	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:3:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCN)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCN)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2{1|C<3>,1|O<1>}	N(C[5]C[5]2H)(COO)(NCH)	117.5450	0.000	1	117.5450	0.000	1	117.5450	0.000	1	117.5450	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:N-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHN)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(NH3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHN)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HN)(H)2{1|O<1>,2|C<3>}	N(C[5]C[5]2H)(NH3)(H)	109.8270	0.000	1	109.8270	0.000	1	109.8270	0.000	1	112.7880	17.535	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHS)(H)	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NHS)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2{1|O<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	115.7490	0.000	1	115.7490	0.000	1	115.7490	0.000	1	112.7880	17.535	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-3:N-3:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:S-4:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(NCS)(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]O)(NCS)(H){1|H<1>,2|C<4>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5]HN)(H)2{1|H<1>,1|I<1>,1|O<1>,2|C<4>}	N(C[5]C[5]2H)(CC[6a]HH)(SC[6a]OO)	114.3880	0.000	1	114.3880	0.000	1	114.3880	0.000	1	114.3880	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:2:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]HH)(OH)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]O)(NCH)(H){1|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]N[5]HH)(OH)(H){1|C<3>,1|O<1>}	N(C[5]C[5]2H)(COO)(H)	114.8250	0.000	1	114.8250	0.000	1	116.0905	3.168	4	116.0905	3.168	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:2:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H){1|O<1>}	N(C[5]C[5]2H)(CCO)(H)	114.3060	0.000	1	114.3060	0.000	1	116.0905	3.168	4	116.0905	3.168	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:2:1:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HN)(OH)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]O)(NCH)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HN)(OH)(H){1|O<1>,2|C<3>}	N(C[5]C[5]2H)(COO)(H)	117.6155	0.260	2	117.6155	0.067	2	116.0905	3.168	4	116.0905	3.168	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:4:1:	4:4:3:	C[5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:C-3:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H)	N(C[5]C[5]2H)(SCOO)(CCH)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]O)(NCS)(H){1|C<3>,1|H<1>,1|S<4>}	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]HN)(CCCH)(H){1|O<1>,1|S<4>,2|C<3>}	N(C[5]C[5]2H)(SCOO)(CCH)	115.0620	0.000	1	115.0620	0.000	1	115.0620	0.000	1	115.0620	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:2:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:N-3:N-2:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(NC)	C[5](C[5]C[5]HH)(C[5]N[5]NN)(H)2	N(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(NC){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]NN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)	112.0000	0.000	1	112.0000	0.000	1	112.0000	0.000	1	112.0000	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:3:	3:4:2:1:	4:3:1:	C[5]-4:C[5]-3:C[6a]-3:N-3:	C[5,6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(OH)(H)	N(C[5]C[6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(C[6a]C[6a]2)(NCH){2|H<1>,4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]N)(OH)(H){1|H<1>,1|O<1>,4|C<3>}	N(C[5]C[6a]C[5]2)(COO)(H)	113.5870	0.000	1	113.5870	0.000	1	113.5870	0.000	1	113.5870	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:3:	3:4:3:1:	3:4:1:	C[5]-4:C[5]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[5]-3:F-1:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5,6a]C[5]F)(C[5]N[5]C)(C[5]N[5]O)(NC[6a]H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2N)(C[5]N[5]O)(F)	N(C[6a]C[6a]2)(C[5]C[5]3)(H)	C[5](C[5]C[5,6a]C[5]F)(C[5]N[5]C)(C[5]N[5]O)(NC[6a]H){1|N<3>,1|O<1>,3|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2N)(C[5]N[5]O)(F){1|H<1>,1|N<2>,1|N<3>,1|O<1>,2|C<3>,2|C<4>}	N(C[6a]C[6a]2)(C[5]C[5]3)(H)	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:3:3:	3:4:3:3:	4:3:1:	C[5]-4:C[5,6a]-3:C[5]-3:N-3:	C[5,6a]-3:C[5]-4:C[6a]-3:C[5]-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(C[5]N[5]O)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5]C[5,6a]C[6a]C[5])(C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,6|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(C[5]N[5]O){1|C<4>,1|N<3>,1|O<1>,3|H<1>,6|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	107.5120	0.000	1	107.5120	0.000	1	107.5120	0.000	1	107.5120	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	3:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C-4:N-3:	N[5,5]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CN)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,3|C<3>}	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]CN)(H){1|Br<1>,1|C<4>,1|O<1>,3|C<3>,3|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	114.0540	0.000	1	114.0540	0.000	1	114.0540	0.000	1	114.0540	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]O[5]C)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]O[5]C)(H){1|O<1>,2|C<3>,2|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	112.7078	0.799	6	112.7078	0.638	6	112.7078	0.638	6	112.7078	0.638	6	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5a]C[5]H)(C[5]N[5]H)(CH3)(NOO)	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CN)(C[5]N[5]CH)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5a]C[5]H)(C[5]N[5]H)(CH3)(NOO){1|H<1>,3|C<3>}	C[5](C[5a]C[5a,6a]C[5a])(C[5]C[5]CN)(C[5]N[5]CH)(H){1|H<1>,1|N<3>,3|C<3>}	N(C[5]C[5]2C)(O)2	106.7480	0.000	1	106.7480	0.000	1	106.7480	0.000	1	106.7480	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:3:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:N-3:H-1:	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN)	C[5](C[5]N[5]CN)(C[5]N[5]C)(H)2	N(C[5]C[5]N[5]C)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CH3)(NHN){1|C<4>}	C[5](C[5]N[5]CN)(C[5]N[5]C)(H)2{1|C<3>}	N(C[5]C[5]N[5]C)(NCH)(H)	115.6420	0.000	1	115.6420	0.000	1	115.6420	0.000	1	115.6420	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:1:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	N(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(H)2	110.5330	0.000	1	110.5330	0.000	1	110.5330	0.000	1	110.5330	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[5]CN)(H)2	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,1|H<1>,1|S<2>}	C[5](C[5,5]N[5,5]S[5]H)(C[5]C[5]CN)(H)2{1|O<1>,2|C<4>}	N(C[5]C[5]2C)(CC[6a]O)(H)	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	113.7661	0.564	15	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(COO)(H)	114.1720	0.000	1	114.1720	0.000	1	113.8429	0.512	14	113.7661	0.564	15	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(CCO)(H)	113.6580	0.000	1	113.6580	0.000	1	113.8429	0.512	14	113.7661	0.564	15	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(COO)(H)	115.5010	0.000	1	115.5010	0.000	1	113.8429	0.512	14	113.7661	0.564	15	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(CCO)(H)	113.3330	0.000	1	113.3330	0.000	1	113.8429	0.512	14	113.7661	0.564	15	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(COO)(H)	113.8889	0.407	8	113.8889	0.165	8	113.8429	0.512	14	113.7661	0.564	15	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH)	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2	N(C[5]C[5]N[5]C)(COO)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CH3)(NCH){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]CN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(COO)(H)	113.0130	0.974	2	113.0130	0.949	2	113.8429	0.512	14	113.7661	0.564	15	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:2:1:	4:3:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH)	C[5](C[5]C[5]CN)(C[5]S[5]HH)(OH)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]HO)(C[5]S[5]O)(CCHH)(NCH){2|H<1>}	C[5](C[5]C[5]CN)(C[5]S[5]HH)(OH)(H){1|O<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	113.8510	1.267	2	113.8510	1.606	2	113.8510	1.606	2	114.3482	0.898	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:3:4:3:	4:4:2:1:	4:3:1:	C[5]-4:N[5]-3:C-4:N-3:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH)	C[5](C[5]C[5]HO)(C[5]N[5]CN)(OC)(H)	N(C[5]C[5]N[5]C)(CCO)(H)	C[5](C[5]C[5]HO)(N[5]C[5]C)(CF3)(NCH){1|H<1>,1|O<1>,1|O<2>}	C[5](C[5]C[5]HO)(C[5]N[5]CN)(OC)(H){1|C<4>,1|O<1>}	N(C[5]C[5]N[5]C)(CCO)(H)	114.8455	0.313	2	114.8455	0.098	2	114.8455	0.098	2	114.3482	0.898	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H)	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H){1|N<3>,3|C<3>}	C[5](C[5,5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	111.4610	0.000	1	111.4610	0.000	1	111.4610	0.000	1	110.9983	1.577	9	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H){1|C<4>,3|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	110.9898	0.966	5	111.1027	0.824	6	110.7310	1.653	7	110.9983	1.577	9	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(N[5]C[5,5]H)(C[5]C[5]HN)(H){3|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	111.6670	0.000	1	111.1027	0.824	6	110.7310	1.653	7	110.9983	1.577	9	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[6a]C[6a]N[6a])(N[5]C[6a]C[5])(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H){1|N<2>,1|O<1>,2|C<3>}	C[5](C[6a]C[6a]N[6a])(N[5]C[6a]C[5])(C[5]C[5]HN)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	108.5010	0.000	1	108.5010	0.000	1	110.7310	1.653	7	110.9983	1.577	9	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	N[5]-3:C[5a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5a]N[5]H)(C[5]C[6a]O[5]H)(NOO)(H)	C[5](N[5]C[6a]O[5])(C[5a]C[5a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]N[5]H)(C[5]C[6a]O[5]H)(NOO)(H){5|C<3>}	C[5](N[5]C[6a]O[5])(C[5a]C[5a]2)(C[5]C[5]HN)(H){1|N<2>,1|N<3>,2|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	112.4070	0.000	1	112.4070	0.000	1	112.4070	0.000	1	110.9983	1.577	9	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5a]-3:N[5]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H)	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H){1|O<1>,1|S<2>,2|C<3>}	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(C[5]C[5]HN)(H){1|C<4>,1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5]2H)(CCO)(H)	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	110.9940	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:2:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[5]-4:O[5]-2:	C[5]-4:C-4:C-3:	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H)	C[5](C[6a]C[6a]2)2(C[5]C[5]HN)(O[5]C[5])	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H){1|O<1>,4|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]HN)(O[5]C[5]){1|C<4>,1|O<1>,4|C<3>,5|H<1>}	N(C[5]C[5]2H)(CH3)(CNO)	115.4350	0.202	2	115.4350	0.041	2	115.4350	0.041	2	115.4350	0.041	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:3:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[5]-4:N[5]-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]2N[5])(C[5]C[6a]C[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)2(C[5]C[5]HN)(N[5]C[5]H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]2N[5])(C[5]C[6a]C[5]H)(NOO)(H){2|H<1>,7|C<3>}	C[5](C[6a]C[6a]2)2(C[5]C[5]HN)(N[5]C[5]H){6|C<3>,6|H<1>}	N(C[5]C[5]2H)(O)2	109.4910	1.445	2	109.4910	2.089	2	109.4910	2.089	2	109.4910	2.089	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:3:4:4:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[6a]-3:C[5]-4:C[5]-4:	C[5]-4:S-4:H-1:	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H)	C[5](C[6a]C[6a]2)2(C[5]C[5]HH)(C[5]C[5]HN)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H){4|C<3>,4|H<1>}	C[5](C[6a]C[6a]2)2(C[5]C[5]HH)(C[5]C[5]HN){1|C<4>,4|C<3>,7|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	110.1180	0.000	1	110.1180	0.000	1	110.1180	0.000	1	110.1180	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]HH)(NOO)(H)	C[5](N[5]C[5,5]C)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]HH)(NOO)(H){1|C<4>,4|C<3>}	C[5](N[5]C[5,5]C)(C[5]C[5]HN)(H)2{1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	110.4120	0.000	1	110.4120	0.000	1	110.4120	0.000	1	110.4120	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(H)2{1|C<4>,2|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	111.0410	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H)	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CH3)(COO)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H){1|C<3>,2|C<4>}	C[5](N[5,5]C[5,5,6]C[5])(C[5]C[5]HN)(H)2{1|O<1>,2|H<1>,3|C<4>}	N(C[5]C[5]2H)(CH3)(COO)	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	113.3860	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-2:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5,5])(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){6|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5,5])(H){3|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	112.2460	0.000	1	112.2460	0.000	1	112.2460	0.000	1	110.2477	3.730	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5a]N[5]H)(C[5]C[6a]O[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(O[5]N[5])(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]N[5]H)(C[5]C[6a]O[5]H)(NOO)(H){5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(O[5]N[5])(H){3|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	108.3910	0.000	1	108.3910	0.000	1	109.2485	1.471	2	110.2477	3.730	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(O[5]N[5])(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N[5]H)(NOO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(O[5]N[5])(H){1|C<4>,3|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	110.1060	0.000	1	110.1060	0.000	1	109.2485	1.471	2	110.2477	3.730	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:2:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(O[5]C[5])(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H){1|O<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	113.8480	0.000	1	113.8480	0.000	1	113.8480	0.000	1	113.8480	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:2:2:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	N[5,6]-3:C[5]-4:C-2:C-2:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HN)(CN)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H){1|H<1>,2|C<3>}	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HN)(CN)2{2|C<3>,4|H<1>}	N(C[5]C[5]2H)(COO)(H)	113.5960	0.000	1	113.5960	0.000	1	113.5960	0.000	1	113.5960	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:F-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(F)	C[5](C[6a]C[6a]2)(C[5]C[5]FN)(N[5]C[5]H)(H)	N(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(F){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]FN)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N(C[5]C[5]2F)(O)2	110.9160	0.000	1	110.9160	0.000	1	110.9160	0.000	1	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]C)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]C)(H){1|C<4>,3|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	111.8200	0.999	4	111.8200	0.998	4	112.3974	2.416	5	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]C)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(NOO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]C)(H){1|O<2>,3|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	114.7070	0.000	1	114.7070	0.000	1	112.3974	2.416	5	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|N<3>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	111.4200	0.000	1	111.4200	0.000	1	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){1|Br<1>,1|C<4>,2|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	109.5640	0.000	1	109.5640	0.000	1	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	114.3570	0.000	1	112.4063	3.564	3	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]C)(H){4|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	111.4310	1.192	2	112.4063	3.564	3	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){1|O<2>,3|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	110.9030	0.000	1	113.6605	15.208	2	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	116.4180	0.000	1	113.6605	15.208	2	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H){1|C<4>,2|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	111.7830	0.000	1	110.2685	4.587	2	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H){1|H<1>,1|S<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]S)(H){3|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	108.7540	0.000	1	110.2685	4.587	2	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]C[5]H)(H){1|N<3>,3|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	112.0610	0.000	1	112.0610	0.000	1	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H){1|C<4>,2|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	111.7370	0.000	1	111.7370	0.000	1	111.8054	4.486	11	111.9272	3.551	17	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:3:2:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:O-2:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H)	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HN)(C[5]C[5]H)(H)	N(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a,6a]C[6a])(C[5]C[5]HN)(C[5]C[5]H)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2H)(COO)(OH)	114.9725	0.537	2	114.9725	0.288	2	114.9725	0.288	2	114.9725	0.288	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:3:3:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]H)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]H)(H){1|N<3>,2|C<3>,4|H<1>}	N(C[5]C[5]2H)(COO)(NCH)	114.9450	0.000	1	114.8240	0.029	2	114.8240	0.029	2	114.8240	0.029	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:1:	4:3:3:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]H)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]H)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2H)(COO)(NCH)	114.7030	0.000	1	114.8240	0.029	2	114.8240	0.029	2	114.8240	0.029	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:3:3:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]O)(CCH)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5]H)(NOO)(H){1|O<1>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]O)(CCH){3|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	109.9350	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:F-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(F)	C[5](C[6a]C[6a]2)(C[5]C[5]FN)(C[5]N[5]CH)(H)	N(C[5]C[5]2F)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(F){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]FN)(C[5]N[5]CH)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2F)(O)2	109.4340	0.000	1	109.4340	0.000	1	109.4340	0.000	1	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H)	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)(CCHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]C[5,5a]CH)(NOO)(H){1|N<3>,3|C<3>}	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)(CCHH)(H){2|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	114.0790	0.000	1	114.0790	0.000	1	114.0790	0.000	1	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]CH)2(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)2(NOO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	N(C[5]C[5]2H)(O)2	108.6900	0.000	1	108.6900	0.000	1	109.6665	1.907	2	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6a]CH)2(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6a]CH)2(NOO)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H){1|C<4>,2|C<3>,2|H<1>}	N(C[5]C[5]2H)(O)2	110.6430	0.000	1	110.6430	0.000	1	109.6665	1.907	2	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]HN)(CCHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){4|C<3>}	C[5](C[5]C[6a]C[5])(C[5]C[5]HN)(CCHH)(H){1|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	108.5427	1.296	4	108.5427	1.681	4	108.5427	1.681	4	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HN)(C[5]N[5]CH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|N<3>,2|H<1>,4|C<3>}	C[5](C[5a]C[5a]N[5a])(C[5]C[5]HN)(C[5]N[5]CH)(H){1|C<4>,3|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	111.2880	0.000	1	111.2880	0.000	1	111.2880	0.000	1	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]2N[5])(C[5]C[6a]C[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]2N[5])(C[5]C[6a]C[5]H)(NOO)(H){2|H<1>,7|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H){3|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	109.2310	0.518	2	109.2310	0.268	2	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]C[5]H)(NOO)(H){1|O<1>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HN)(H){1|F<1>,1|H<1>,1|O<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	108.5610	0.000	1	108.5610	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H){1|C<4>,2|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	111.7397	0.117	3	112.0730	0.454	4	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CC)(H){1|Cl<1>,1|C<4>,2|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	113.0730	0.000	1	112.0730	0.454	4	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HN)(H){1|C<4>,2|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	110.6730	0.000	1	110.6730	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){1|H<1>,1|O<2>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HN)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	111.6450	0.000	1	111.6450	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C[6]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C[6]H)(NOO)(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CH)(C[5]C[5]HN)(H){1|C<4>,1|O<2>,3|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	108.5810	0.000	1	108.5810	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]HP)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H){1|H<1>,1|P<4>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]HP)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	113.2150	0.000	1	113.2150	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(NOO)(H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H){1|C<4>,2|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	110.5580	0.000	1	110.5580	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(NOO)(H){2|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CC)(C[5]C[5]HN)(H){1|O<2>,3|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	111.6400	0.000	1	111.6400	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H){1|C<4>,3|C<3>,3|H<1>}	N(C[5]C[5]2H)(O)2	110.4250	0.000	1	112.4740	2.795	5	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){1|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H){3|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	112.0575	1.288	2	112.4740	2.795	5	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	113.9150	0.907	2	112.4740	2.795	5	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(NOO)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(H){1|Br<1>,2|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	108.0800	0.000	1	108.0800	0.000	1	111.1619	3.355	19	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	N[5,6]-3:C[4]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]C[4]H)(NOO)(H)	C[5](N[5,6]C[5,6]C[6])(C[4]C[4]N[4]H)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]C[4]H)(NOO)(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C[5](N[5,6]C[5,6]C[6])(C[4]C[4]N[4]H)(C[5]C[5]HN)(H){1|C<4>,4|H<1>,6|C<3>}	N(C[5]C[5]2H)(O)2	112.2690	0.000	1	112.2690	0.000	1	112.2690	0.000	1	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H)	C[5](N[5]C[5,5]H)(C[5]C[5]HN)(CC[5a]HH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,4|C<3>}	C[5](N[5]C[5,5]H)(C[5]C[5]HN)(CC[5a]HH)(H){1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	112.7780	0.000	1	112.7780	0.000	1	112.7780	0.000	1	110.8476	3.850	30	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HN)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2H)(CCO)(H)	111.9820	0.000	1	111.9820	0.000	1	111.9820	0.000	1	111.9820	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(NHS)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H){2|C<3>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	115.4110	0.000	1	115.4110	0.000	1	115.4110	0.000	1	115.4110	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:2:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:O-2:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HN)(OH)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]C[5]O)(NOO)(H){2|H<1>,6|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]HN)(OH){3|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	110.9160	0.000	1	110.9160	0.000	1	110.9160	0.000	1	110.9160	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:4:4:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(CF3)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[6a]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]CH)(CF3){3|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	112.5730	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:1:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H)	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(H)2	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NCH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(H)2{1|C<4>,1|O<2>,2|H<1>}	N(C[5]C[5,5]C[5]H)(CCO)(H)	110.5550	0.000	1	110.5550	0.000	1	110.5550	0.000	1	112.5050	4.018	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:1:1:	4:3:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H)	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(H)2	N(C[5]C[5,6]C[5]H)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(NCH)(H){1|C<3>,1|N<2>,2|H<1>}	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(H)2{1|C<4>,1|H<1>,1|N<2>}	N(C[5]C[5,6]C[5]H)(COO)(H)	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	112.5050	4.018	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(S[5]C[5])(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(S[5]C[5])(H)2{1|C<4>,1|H<1>,2|F<1>}	N(C[5]C[5]2H)(COO)(H)	114.5600	0.000	1	114.5600	0.000	1	114.5600	0.000	1	112.5050	4.018	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(S[5]S[5])(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(S[5]S[5])(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	112.6890	0.000	2	112.6890	0.000	2	112.6890	0.000	2	112.6890	0.000	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:2:1:	3:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(OC[6])(H)	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H){1|O<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(OC[6])(H){1|O<1>,2|H<1>}	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:2:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(O[5]C[5,6])(OSi)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H){2|C<4>}	C[5](C[5]C[5]HN)(O[5]C[5,6])(OSi)(H){2|C<4>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	115.6650	0.000	1	115.6650	0.000	1	114.2735	1.053	4	114.2735	1.053	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:2:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(OC)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(OC)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N(C[5]C[5]2H)(COO)(H)	113.2010	0.000	1	113.2010	0.000	1	114.2735	1.053	4	114.2735	1.053	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:2:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(OC)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H){2|H<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(OC)(H){4|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.1140	0.151	2	114.1140	0.023	2	114.2735	1.053	4	114.2735	1.053	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(NOO)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(NOO)(H){4|C<3>}	C[5](C[5]C[5]HN)(O[5]C[5])(CCH)(H){1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	108.0290	0.000	1	108.0290	0.000	1	108.0290	0.000	1	108.0290	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H)	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H){2|H<1>}	C[5](C[5]C[5]HN)(S[5]C[5])(CCHH)(H){1|O<2>,3|H<1>}	N(C[5]C[5]2H)(O)2	113.3590	0.000	1	113.3590	0.000	1	113.3590	0.000	1	113.3590	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C[5a]-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H)	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)(H)	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(NC[5a]H)(H){1|C<3>,1|H<1>,1|N<3>}	C[5](C[5]C[5,5]HN)(O[5]C[5,5])(CHHO)(H){1|N<3>,1|O<2>,2|H<1>}	N(C[5]C[5,5]C[5]H)(C[5a]C[5a]N[5a])(H)	112.1130	0.000	1	112.1130	0.000	1	112.1130	0.000	1	112.5270	1.143	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	111.9770	0.000	1	111.9770	0.000	1	112.6650	1.600	3	112.5270	1.143	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CH3)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(CH3)(H){1|O<1>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	114.1250	0.000	1	114.1250	0.000	1	112.6650	1.600	3	112.5270	1.143	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	N(C[5]C[5]2H)(CCO)(H)	111.8930	0.000	1	111.8930	0.000	1	112.6650	1.600	3	112.5270	1.143	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H)	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	N(C[5]C[5]2H)(SO3)(H)	108.6310	0.000	1	108.6310	0.000	1	108.6310	0.000	1	108.5383	0.006	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]S[5]CH)(C[5]S[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(S[5]S[5])(CH3)(H){2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	108.4920	0.000	2	108.4920	0.000	2	108.4920	0.000	2	108.5383	0.006	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	3:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H)	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NC[5a]H)(H){1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2{1|H<1>,1|O<2>}	N(C[5a]N[5a]S[5a])(C[5]C[5]2H)(H)	110.7730	0.000	1	110.7730	0.000	1	110.7730	0.000	1	110.7730	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[5]C[5,6]HN)(C[5]C[5,6]C)(H)2	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|H<1>,3|C<3>}	C[5](C[5]C[5,6]HN)(C[5]C[5,6]C)(H)2{1|C<3>,1|C<4>,2|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	109.6190	0.000	1	109.6190	0.000	1	109.6190	0.000	1	111.6417	6.219	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:Cl-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(Cl)	C[5](C[5]C[5]ClN)(C[5]C[5]C)(H)2	N(C[5]C[5]2Cl)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(Cl){2|H<1>,3|C<3>}	C[5](C[5]C[5]ClN)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2Cl)(O)2	114.4280	0.000	1	114.4280	0.000	1	114.4280	0.000	1	111.6417	6.219	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H){1|H<1>,1|P<4>,3|C<3>}	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2{1|C<3>,1|P<4>,2|H<1>}	N(C[5]C[5]2H)(O)2	110.8780	0.000	1	110.8780	0.000	1	110.8780	0.000	1	111.6417	6.219	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5,5]HN)(C[5]N[5,5]O)(H)2	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(NCH)(H){1|O<1>,2|C<4>,2|H<1>}	C[5](C[5]C[5,5]HN)(C[5]N[5,5]O)(H)2{1|H<1>,2|C<4>}	N(C[5]C[5,5]C[5]H)(COO)(H)	112.7370	0.000	1	112.7370	0.000	1	112.7370	0.000	1	113.3190	2.203	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2{1|H<1>,2|C<4>}	N(C[5]C[5]2H)(COO)(H)	111.9220	0.000	1	111.9220	0.000	1	112.6700	2.882	4	113.3190	2.203	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	113.3560	0.000	1	113.3560	0.000	1	112.6700	2.882	4	113.3190	2.203	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCH)(H){1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]2H)(COO)(H)	110.7500	0.000	1	110.7500	0.000	1	112.6700	2.882	4	113.3190	2.203	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCH)(H){2|H<1>,3|C<3>}	C[5](C[5]C[5]HN)(C[5]C[5]C)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CCO)(H)	114.6520	0.000	1	114.6520	0.000	1	112.6700	2.882	4	113.3190	2.203	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|C<4>,1|O<2>,2|H<1>}	N(C[5]C[5]2H)(CCO)(H)	113.9546	1.336	5	113.9546	1.785	5	113.9546	1.785	5	113.3190	2.203	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:2:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:O-2:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(H)2	N(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]H)(H)2{1|C<3>,2|H<1>}	N(C[5]C[5]2H)(COO)(OH)	113.6200	0.543	2	113.6200	0.295	2	113.6200	0.295	2	113.6200	0.295	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(H)2	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]H)(H)2{1|C<3>,2|H<1>}	N(C[5]C[5]2H)(COO)(NCH)	114.2420	0.000	1	114.2420	0.000	1	113.7150	3.311	3	113.7150	3.311	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(H)2	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NCN)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]H)(H)2{1|C<3>,2|H<1>}	N(C[5]C[5]2H)(COO)(NCH)	113.4515	2.491	2	113.4515	6.206	2	113.7150	3.311	3	113.7150	3.311	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:2:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]O[5]H)(NOO)(H)	C[5](C[5]C[5,6]HN)(C[6a]C[6a]2)(O[5]N[5,6])(H)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[6a]O[5]H)(NOO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5,6]HN)(C[6a]C[6a]2)(O[5]N[5,6])(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	110.0690	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:3:1:	4:3:3:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C[5]-4:C-3:N-3:	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)(NCN)(H)	C[5](C[5]C[3,5]HN)(C[6a]C[6a]2)(C[5]C[5]H)(H)	N(C[5]C[3,5]C[5]H)(COO)(NCH)	C[5](C[3,5]C[3]2C[5])(C[5]C[6a]C[5]H)(NCN)(H){2|C<3>,6|H<1>}	C[5](C[5]C[3,5]HN)(C[6a]C[6a]2)(C[5]C[5]H)(H){2|C<3>,2|H<1>,3|C<4>}	N(C[5]C[3,5]C[5]H)(COO)(NCH)	111.0070	0.000	1	111.0070	0.000	1	111.0070	0.000	1	112.4405	4.110	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:3:1:	4:3:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(CCH)(H)	N(C[5]C[5]2H)(COO)(NCH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCN)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]H)(CCH)(H){3|H<1>}	N(C[5]C[5]2H)(COO)(NCH)	113.8740	0.000	1	113.8740	0.000	1	113.8740	0.000	1	112.4405	4.110	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:3:2:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-3:O-2:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]C[5]H)(COO)(OH)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CO)(NOO)(H){1|C<4>,1|H<1>,2|C<3>}	C[5](C[5]C[5]HN)(C[5]C[5]H)(COO)(OH){1|C<3>,1|C<4>,1|H<1>}	N(C[5]C[5]2H)(O)2	113.1170	0.000	1	113.1170	0.000	1	113.1170	0.000	1	113.1170	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:3:3:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-3:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(NOO)(H)	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]CC)(NOO)(H){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]H)(COO)2{1|C<3>,1|C<4>,2|H<1>}	N(C[5]C[5]2H)(O)2	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	114.4010	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:Br-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(Br)	C[5](C[5]C[5,5]BrN)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N(C[5]C[5,5]C[5]Br)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(Br){1|C<4>,1|N<2>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]BrN)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]Br)(O)2	112.9270	0.786	2	112.9270	0.618	2	112.9270	0.618	2	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5a]H)(NOO)(H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]HN)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[5a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5a]C[5a,6a]C[5a])(C[5]C[5,5]HN)(H){1|O<1>,2|C<4>,2|H<1>,2|N<3>,4|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	113.0820	0.865	2	113.0820	0.749	2	113.0820	0.749	2	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(H)	C[5](C[5]C[5,5]HN)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(NOO)(H){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HN)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	113.7635	0.489	2	113.7635	0.239	2	113.7635	0.239	2	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:Cl-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(Cl)	C[5](C[5]C[5]ClN)(C[6a]C[6a]2)(C[5]C[5]HH)(H)	N(C[5]C[5]2Cl)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(Cl){2|H<1>,3|C<3>}	C[5](C[5]C[5]ClN)(C[6a]C[6a]2)(C[5]C[5]HH)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2Cl)(O)2	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	111.3690	2.710	3	111.2458	4.956	4	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<3>,1|O<1>,5|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	110.8760	0.000	1	111.2458	4.956	4	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,4|C<3>,4|H<1>}	N(C[5]C[5]2H)(O)2	112.7350	0.000	1	112.7350	0.000	1	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|H<1>,6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<3>,1|O<1>,4|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	112.9320	0.000	1	112.6570	0.151	2	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){6|C<3>}	C[5](C[5,5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|N<3>,1|O<1>,3|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	112.3820	0.000	1	112.6570	0.151	2	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	111.0435	3.604	2	111.7038	4.935	5	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|C<4>,1|O<1>,1|O<2>,3|C<3>,6|H<1>}	N(C[5]C[5]2H)(O)2	111.5550	0.000	1	111.7038	4.935	5	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[6a]N[5]H)(NOO)(H){1|C<4>,1|H<1>,5|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|O<1>,5|C<3>,6|H<1>}	N(C[5]C[5]2H)(O)2	112.4385	2.186	2	111.7038	4.935	5	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|C<4>,1|N<2>,4|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	110.1350	0.000	1	110.1350	0.000	1	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]HH)(NOO)(H)	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]N[5]HH)(NOO)(H){1|C<4>,4|C<3>}	C[5](C[5,5]C[5]2N[5])(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|Cl<1>,1|C<4>,2|O<1>,3|H<1>,4|C<3>}	N(C[5]C[5]2H)(O)2	111.6760	0.000	1	111.6760	0.000	1	111.6687	3.148	14	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]C[4]H)(NOO)(H)	C[5](C[5,6]N[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]C[4]H)(NOO)(H){1|H<1>,1|N<3>,3|C<3>,3|C<4>}	C[5](C[5,6]N[5,6]C[6]C)(C[6a]C[6a]2)(C[5]C[5]HN)(H){2|C<4>,3|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	109.4550	0.000	1	109.4550	0.000	1	109.4550	0.000	1	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,2|C<4>}	N(C[5]C[5]2H)(O)2	110.5315	0.172	2	110.5315	0.030	2	111.7873	4.746	3	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(NOO)(H){1|N<2>,1|O<1>,2|C<3>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	N(C[5]C[5]2H)(O)2	114.2990	0.000	1	114.2990	0.000	1	111.7873	4.746	3	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]HN)(H){5|C<3>,5|H<1>}	N(C[5]C[5]2H)(O)2	111.4580	0.000	1	111.4580	0.000	1	111.2230	0.110	2	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(NOO)(H)	C[5](C[5]C[6a]O[5]C)(C[6a]C[6a]2)(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]O[5]CH)(NOO)(H){4|C<3>}	C[5](C[5]C[6a]O[5]C)(C[6a]C[6a]2)(C[5]C[5]HN)(H){1|O<2>,2|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	110.9880	0.000	1	110.9880	0.000	1	111.2230	0.110	2	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCCH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(NOO)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5]2H)(O)2	109.5485	0.921	2	109.5485	0.849	2	109.9287	0.858	3	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H)	C[5](C[5]C[5]HN)(N[5]N[5]H)(CF3)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]N[5]CH)(NOO)(H){1|H<1>,3|C<3>}	C[5](C[5]C[5]HN)(N[5]N[5]H)(CF3)(H){1|H<1>,2|C<3>}	N(C[5]C[5]2H)(O)2	110.6890	0.000	1	110.6890	0.000	1	109.9287	0.858	3	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N[5]H)(NOO)(H)	C[5](C[5]C[5]O[5]H)(N[5]C[6a]O[5])(C[5]C[5]HN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]N[5]H)(NOO)(H){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[5]O[5]H)(N[5]C[6a]O[5])(C[5]C[5]HN)(H){1|O<2>,2|C<4>,2|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	111.6200	0.000	1	111.6200	0.000	1	111.6200	0.000	1	111.7516	2.837	31	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5a]N[5]H)(C[5]C[5]CH)(NCH)(H){1|O<1>,1|S<2>,2|C<3>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(CCHH)(H){1|H<1>,2|C<3>}	N(C[5]C[5]2H)(CCO)(H)	114.0800	0.000	1	114.0800	0.000	1	114.0800	0.000	1	111.5330	12.974	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCHH)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	108.9860	0.000	1	108.9860	0.000	1	108.9860	0.000	1	111.5330	12.974	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H)	C[5](C[5]C[5]HN)(C[5]O[5]O)(CCHH)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(NHS)(H){1|O<1>,2|C<3>}	C[5](C[5]C[5]HN)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	114.0480	0.000	1	114.0480	0.000	1	114.0480	0.000	1	114.0480	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H)	C[5](C[5]C[5]HN)(C[5]O[5]O)(CH3)(H)	N(C[5]C[5]2H)(CH3)(CNO)	C[5](C[5]C[6a]2O[5])(C[5]C[5]CH)(NCC)(H){1|O<1>,4|C<3>}	C[5](C[5]C[5]HN)(C[5]O[5]O)(CH3)(H){2|C<3>}	N(C[5]C[5]2H)(CH3)(CNO)	113.3630	0.127	2	113.3630	0.016	2	113.3630	0.016	2	113.3630	0.016	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	3:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HH)2(NC[5a]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)2(NC[5a]H)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5a]N[5a]2)(C[5]C[5]2H)(H)	113.9698	0.907	4	113.9698	0.822	4	113.9698	0.822	4	113.9698	0.822	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	3:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:C-3:	C[5](C[5]C[5]HH)2(NC[6a]C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[6a]C[6a]2)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[6a]C)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(CCO)	113.1935	1.539	2	113.1935	2.370	2	113.1935	2.370	2	113.1935	2.370	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(NOO)(H)	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(H)2{1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	111.5670	0.000	1	111.5670	0.000	1	111.3710	1.164	4	111.3710	1.164	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{2|C<3>,2|H<1>}	N(C[5]C[5]2H)(O)2	112.0760	0.000	1	112.0760	0.000	1	111.3710	1.164	4	111.3710	1.164	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2{1|C<3>,1|H<1>,1|S<4>}	N(C[5]C[5]2H)(O)2	109.7910	0.000	1	110.9205	2.552	2	111.3710	1.164	4	111.3710	1.164	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HH)(NOO)(H){1|H<1>,1|S<4>,3|C<3>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2{1|C<3>,1|H<1>,1|S<4>}	N(C[5]C[5]2H)(O)2	112.0500	0.000	1	110.9205	2.552	2	111.3710	1.164	4	111.3710	1.164	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HN)(H)2	N(C[5]C[3,5]C[5]H)(COO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[3,5]CH)(C[5]C[3,5]HN)(H)2{1|O<2>,2|H<1>}	N(C[5]C[3,5]C[5]H)(COO)(H)	112.1960	0.000	1	112.1960	0.000	1	112.1960	0.000	1	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HN)(H)2	N(C[5]C[5,5]C[5]H)(CNN)(H)	C[5](C[5,5]C[5,5]S[5]H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|H<1>,1|O<2>,2|C<4>,2|O<1>}	C[5](C[5]C[5,5]CO)(C[5]C[5,5]HN)(H)2{1|C<4>,1|S<4>,2|H<1>}	N(C[5]C[5,5]C[5]H)(CNN)(H)	112.5280	0.000	1	112.5280	0.000	1	111.4727	0.727	7	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HN)(H)2	N(C[5]C[5,5]C[5]H)(CHO)(H)	C[5](C[5,5]C[5,6a]C[5,5]O)(C[5]C[5]HH)(NCH)(H){1|H<1>,1|O<2>,4|C<3>}	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5,5]HN)(H)2{2|O<2>,4|C<3>}	N(C[5]C[5,5]C[5]H)(CHO)(H)	112.2990	0.000	1	112.2990	0.000	1	111.4727	0.727	7	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]HH)(H)2	N(C[5]C[5,5]C[5]H)(CCO)(H)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(NCH)(H){1|O<2>,2|C<4>,7|H<1>}	C[5](C[5]C[5,5]HN)(C[5]C[5]HH)(H)2{2|C<4>,2|H<1>}	N(C[5]C[5,5]C[5]H)(CCO)(H)	111.0964	0.682	5	111.0964	0.465	5	111.4727	0.727	7	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:S[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(NCH)(H)	C[5](C[5]C[5,5]HN)(S[5]C[5,5]OO)(H)2	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|N<3>,2|O<1>,3|H<1>}	C[5](C[5]C[5,5]HN)(S[5]C[5,5]OO)(H)2{2|C<4>,2|H<1>}	N(C[5]C[5,5]C[5]H)(COO)(H)	114.7000	0.000	1	114.7000	0.000	1	114.7000	0.000	1	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HN)(H)2	N(C[5]C[5,6]C[5]H)(CCO)(H)	C[5](C[5,6]C[5,6]2H)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HN)(H)2{1|H<1>,1|O<2>,2|C<4>}	N(C[5]C[5,6]C[5]H)(CCO)(H)	113.8690	0.529	2	113.8690	0.280	2	113.8690	0.280	2	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H)	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CNS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]N[5,5]H)(C[5]C[5]HN)(H)2{1|O<2>,2|C<4>,4|H<1>}	N(C[5]C[5]2H)(CNS)(H)	110.1490	0.000	1	110.1490	0.000	1	112.9602	5.037	5	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)2(NCH)(H)	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]HH)2(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]HN)(H)2{2|C<4>,5|H<1>}	N(C[5]C[5]2H)(COO)(H)	113.6630	1.850	4	113.6630	3.423	4	112.9602	5.037	5	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H)	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]N[5,6]CC)(NCH)(H){1|H<1>,2|C<3>}	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[5]HN)(H)2{2|C<2>,3|C<3>}	N(C[5]C[5]2H)(COO)(H)	113.3860	0.000	1	113.3860	0.000	1	112.9985	0.300	2	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H)	C[5](C[5,6]C[3,6]2O[5])(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,6]HH)(C[5]O[5]HO)(NCH)(H){2|C<4>}	C[5](C[5,6]C[3,6]2O[5])(C[5]C[5]HN)(H)2{2|C<4>,3|H<1>,3|O<2>}	N(C[5]C[5]2H)(COO)(H)	112.6110	0.000	1	112.6110	0.000	1	112.9985	0.300	2	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:F-1:F-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]S[5]CH)(F)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]FF)(C[5]S[5]HH)(NCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(C[5]S[5]CH)(F)2{2|H<1>}	N(C[5]C[5]2H)(COO)(H)	113.3520	0.000	1	113.3520	0.000	1	113.3520	0.000	1	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,1|C<4>,2|H<1>}	N(C[5]C[5]2H)(CNO)(H)	113.0300	0.000	1	113.0300	0.000	1	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CC[5]O)(H)	112.6244	1.345	5	112.6244	1.810	5	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(COO)(H)	113.2920	0.000	1	113.2920	0.000	1	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{1|C<4>,1|O<2>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	110.0320	0.810	2	110.0320	0.657	2	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CCO)(H)	113.2173	1.035	30	113.2173	1.071	30	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CC[5]O)(H)	113.1830	0.261	4	113.1830	0.068	4	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(COO)(H)	112.7915	0.282	2	112.7915	0.080	2	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|N<3>,3|H<1>}	N(C[5]C[5]2H)(CCO)(H)	113.2152	1.349	20	113.2152	1.819	20	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|N<3>,3|H<1>}	N(C[5]C[5]2H)(COO)(H)	112.5570	0.232	4	112.5570	0.054	4	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(H)2{1|C<4>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	113.0450	0.000	1	113.0450	0.000	1	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HO)(NCH)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2{1|H<1>,1|O<2>}	N(C[5]C[5]2H)(COO)(H)	113.5430	0.146	2	113.5430	0.021	2	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{1|O<2>,3|H<1>}	N(C[5]C[5]2H)(COO)(H)	112.9880	0.000	1	112.9880	0.000	1	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(CCO)(H)	110.7480	0.542	2	110.7480	0.293	2	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6]O)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(CC[6]O)(H)	111.4153	1.145	4	111.4153	1.310	4	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CNP)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(CNP)(H)	112.3305	1.170	2	112.3305	1.370	2	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|N<3>,3|H<1>}	N(C[5]C[5]2H)(COO)(H)	111.8330	0.000	1	112.7388	3.166	5	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(COO)(H)	112.9652	1.970	4	112.7388	3.166	5	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|C<4>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]HO)(H)2{1|C<4>,3|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.4530	0.000	1	114.4530	0.000	1	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HN)2(H)2	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){2|H<1>,2|N<3>}	C[5](C[5]C[5]HN)2(H)2{1|N<3>,3|H<1>}	N(C[5]C[5]2H)(CNO)(H)	112.3375	0.749	2	112.3375	0.561	2	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(NCH)(H)	C[5](C[5]C[5]HN)2(H)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)2(NCH)(H){1|N<3>,3|H<1>}	C[5](C[5]C[5]HN)2(H)2{4|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.7310	0.000	1	114.7310	0.000	1	112.9041	1.593	90	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(N[5]C[5]CH)(H)2	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]CH)(H)2{1|C<4>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	113.0650	0.000	1	113.0650	0.000	1	113.0650	0.000	1	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	N[5,5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H)	C[5](N[5,5]C[5,5]C[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CNS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](N[5,5]C[5,5]C[5]H)(C[5]C[5]HN)(H)2{2|C<4>,5|H<1>}	N(C[5]C[5]2H)(CNS)(H)	114.4230	0.000	1	114.4230	0.000	1	114.4230	0.000	1	112.8644	1.720	111	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H){2|C<4>,3|H<1>}	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2{1|C<4>,2|H<1>}	N(C[5]C[3,5]C[5]H)(SCOO)(H)	112.1700	0.000	1	111.0855	2.352	2	111.0855	2.352	2	113.5245	10.203	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2	N(C[5]C[3,5]C[5]H)(SCOO)(H)	C[5](C[3,5]C[3,5]C[3]H)(C[5]C[5]HH)(NHS)(H){5|H<1>}	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2{1|C<4>,2|H<1>}	N(C[5]C[3,5]C[5]H)(SCOO)(H)	110.0010	0.000	1	111.0855	2.352	2	111.0855	2.352	2	113.5245	10.203	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{2|C<4>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	114.4700	0.000	1	114.4700	0.000	1	115.9635	4.461	2	113.5245	10.203	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HN)(H)2{1|C<4>,1|H<1>,2|C<3>}	N(C[5]C[5]2H)(SO3)(H)	117.4570	0.000	1	117.4570	0.000	1	115.9635	4.461	2	113.5245	10.203	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5,6]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H)	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CH3)(COO)	C[5](C[5]C[5,5,6]HH)(C[5]N[5,5]HH)(NCC)(H){1|C<3>,2|C<4>}	C[5](C[5,5,6]C[5,6]N[5,5]C[6])(C[5]C[5]HN)(H)2{1|C<3>,2|C<4>,6|H<1>}	N(C[5]C[5]2H)(CH3)(COO)	112.9180	0.000	1	112.9180	0.000	1	112.9180	0.000	1	113.9752	2.008	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:B-3:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCCH)(BCC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|N<3>,3|C<4>}	N(C[5]C[5]2H)(CCCH)(BCC)	111.6720	0.293	2	111.6720	0.086	2	111.6720	0.086	2	113.9752	2.008	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCHH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|N<3>,3|H<1>}	N(C[5]C[5]2H)(CCHH)(CCO)	115.5905	0.069	2	115.5905	0.005	2	114.5190	1.279	8	113.9752	2.008	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)2(NCC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CH3)(CCO)	C[5](C[5]C[5]HH)2(NCC)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(CH3)(CCO)	113.0890	1.121	2	113.0890	1.258	2	114.5190	1.279	8	113.9752	2.008	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	C[5](C[5]C[5]HH)2(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(CNO)	114.5950	0.320	2	114.5950	0.102	2	114.5190	1.279	8	113.9752	2.008	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CH3)(CCO)	C[5](C[5]C[5]HH)2(NCC)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CH3)(CCO)	114.8015	1.015	2	114.8015	1.030	2	114.5190	1.279	8	113.9752	2.008	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-3:	C[5](C[5]C[5]HH)2(NC[5]C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	C[5](C[5]C[5]HH)2(NC[5]C)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5,6a]C[5]H)(C[5]C[5]2H)(CCO)	114.6315	0.329	2	114.6315	0.108	2	114.6315	0.108	2	113.9752	2.008	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(OH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]HO)(C[5]S[5]CH)(NOO)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]S[5]HH)(OH)(H){1|C<4>,1|H<1>}	N(C[5]C[5]2H)(O)2	109.3100	0.000	1	109.3100	0.000	1	109.3100	0.000	1	109.3100	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(OC)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(OC)(H){1|O<2>,2|C<4>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.0250	0.000	1	114.0250	0.000	1	114.0250	0.000	1	114.3334	1.159	7	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(OH)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(NCH)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(OH)(H){1|C<4>,2|H<1>}	N(C[5]C[5]2H)(CCO)(H)	114.2420	1.248	5	114.2420	1.558	5	114.3848	1.368	6	114.3334	1.159	7	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HO)(C[5]O[5]CH)(NCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(OH)(H){1|C<4>,1|H<1>}	N(C[5]C[5]2H)(CCO)(H)	115.0990	0.000	1	115.0990	0.000	1	114.3848	1.368	6	114.3334	1.159	7	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	3:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<3>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H){1|C<3>,2|H<1>,3|C<4>,3|O<2>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	111.4300	0.000	1	111.4300	0.000	1	111.4300	0.000	1	111.4300	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){1|C<4>,1|S<2>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,3|H<1>,5|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	115.2630	0.000	1	114.1770	2.359	2	112.9368	2.642	8	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]2N[5,5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H){1|N<2>,2|C<4>,3|H<1>,5|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	113.0910	0.000	1	114.1770	2.359	2	112.9368	2.642	8	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H){1|Cl<1>,1|N<3>,1|O<1>,2|C<4>,2|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	112.0270	0.000	1	112.4642	2.636	4	112.9368	2.642	8	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,1|O<2>,2|C<4>,2|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	113.6450	0.000	1	112.4642	2.636	4	112.9368	2.642	8	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]HN)(C[6a]C[6a]2)(H){1|N<3>,1|O<1>,2|C<4>,3|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	112.0925	2.459	2	112.4642	2.636	4	112.9368	2.642	8	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HN)(C[6a]C[6a]2)(H){1|Cl<1>,2|C<4>,2|H<1>,2|O<1>,4|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	111.2120	0.000	1	112.6415	4.087	2	112.9368	2.642	8	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H)	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]C[6a]H)(NOO)(H){2|C<4>,2|H<1>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]2)(C[5]C[5,5]HN)(C[6a]C[6a]2)(H){2|C<4>,2|O<1>,3|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]H)(O)2	114.0710	0.000	1	112.6415	4.087	2	112.9368	2.642	8	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:Br-1:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(Br)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]BrN)(C[6a]C[6a]2)(H)	N(C[5]C[5,6]C[5]Br)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(Br){1|O<1>,2|C<3>,2|C<4>,3|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]BrN)(C[6a]C[6a]2)(H){1|O<1>,1|O<2>,2|C<3>,2|C<4>,4|H<1>}	N(C[5]C[5,6]C[5]Br)(O)2	108.4830	0.000	1	108.4830	0.000	1	108.4830	0.000	1	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5]-4:C-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]CH)(NOO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HN)(CCH)(H)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]CH)(NOO)(H){1|C<3>,1|C<4>,5|H<1>}	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5,6]HN)(CCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	111.8200	0.000	2	111.8200	0.000	2	111.8200	0.000	2	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,6]C[5]H)(O)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5,6]C[6a]H)(NOO)(H){1|C<4>,4|C<3>,4|H<1>}	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]HN)(C[6a]C[6a]2)(H){1|Cl<1>,1|O<1>,1|O<2>,2|C<3>,2|C<4>,3|H<1>}	N(C[5]C[5,6]C[5]H)(O)2	111.3790	1.652	2	111.3790	2.728	2	111.3790	2.728	2	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[4]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H)	C[5](C[4]C[4]N[4]H)(C[5]C[5]HN)(N[5]C[5]H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[4]N[5]H)(NOO)(H){1|N<3>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[4]C[4]N[4]H)(C[5]C[5]HN)(N[5]C[5]H)(H){1|C<4>,2|H<1>,5|C<3>}	N(C[5]C[5]2H)(O)2	108.2117	1.024	4	108.2117	1.049	4	108.2117	1.049	4	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(NOO)(H)	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]CH)(C[5]C[5]HH)(NOO)(H){1|C<4>,1|O<2>,2|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HN)(COO)(H){1|C<4>,1|N<3>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	N(C[5]C[5]2H)(O)2	112.6780	0.000	1	112.6780	0.000	1	112.6780	0.000	1	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CCH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CCH)(H){1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	111.2210	0.000	1	111.2210	0.000	1	111.2210	0.000	1	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(NOO)(H)	C[5](C[5]C[5]2Fe)(C[5]C[5]HN)(N[5]C[5]H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N[5]H)(NOO)(H){1|Fe<10>,2|C<4>,2|H<1>,3|C<3>}	C[5](C[5]C[5]2Fe)(C[5]C[5]HN)(N[5]C[5]H)(H){1|P<3>,2|C<3>,2|C<4>,3|H<1>}	N(C[5]C[5]2H)(O)2	109.0370	0.000	1	109.0370	0.000	1	110.0065	1.880	2	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(NOO)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CH)(N[5]C[5]2)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]N[5]H)(NOO)(H){2|H<1>,5|C<3>}	C[5](C[5]C[5]HN)(C[5]N[5]CH)(N[5]C[5]2)(H){2|H<1>,2|O<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	110.9760	0.000	1	110.9760	0.000	1	110.0065	1.880	2	111.1969	4.967	21	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H)	N(C[5]C[5,5]C[5]H)(COO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H){1|H<1>,1|O<2>,3|C<4>}	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H){1|C<4>,1|H<1>,2|O<2>}	N(C[5]C[5,5]C[5]H)(COO)(H)	115.2130	0.000	1	115.2130	0.000	1	115.2130	0.000	1	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	N(C[5]C[5]2H)(CCO)(H)	112.5509	1.663	21	112.5509	2.766	21	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){2|C<4>,2|H<1>}	N(C[5]C[5]2H)(CC[5]O)(H)	111.9587	0.716	3	112.6667	1.676	7	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	N(C[5]C[5]2H)(CC[5]O)(H)	113.1977	1.460	4	112.6667	1.676	7	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){2|C<4>,2|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.0100	0.000	1	114.6177	1.680	3	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CNO)(H){4|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.9215	1.675	2	114.6177	1.680	3	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){4|H<1>}	N(C[5]C[5]2H)(CCO)(H)	112.1251	1.340	9	112.1251	1.796	9	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(CC[5]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){2|C<4>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){2|C<4>,2|H<1>}	N(C[5]C[5]2H)(CC[5]O)(H)	113.8710	1.444	2	113.8710	2.085	2	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)2(NCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)2(NCH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	114.8190	0.000	1	114.8190	0.000	1	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)2(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCH)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)2(NCH)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCH)(H){2|C<3>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	115.4090	0.000	1	115.4090	0.000	1	112.7996	2.647	44	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H){1|C<4>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	116.4220	0.000	1	116.4220	0.000	1	113.1769	2.082	25	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H){4|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.2235	0.342	2	114.2235	0.117	2	113.1769	2.082	25	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	N(C[5]C[5]2H)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	N(C[5]C[5]2H)(CCO)(H)	112.7619	1.158	20	112.7619	1.340	20	113.1769	2.082	25	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	N(C[5]C[5]2H)(COO)(H)	114.6575	1.959	2	114.6575	3.839	2	113.1769	2.082	25	112.9688	2.480	70	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H)	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H){1|C<4>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	112.1240	0.000	1	112.1240	0.000	1	112.1240	0.000	1	112.1240	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(NCH)(H){1|H<1>,1|O<2>,3|C<4>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.3920	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:C-3:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	N(C[5]C[5]2H)(CCHH)(CCO)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	N(C[5]C[5]2H)(CCHH)(CCO)	115.6855	0.248	2	115.6855	0.062	2	115.6855	0.062	2	115.6855	0.062	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:3:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	N(C[5]C[5]2H)(COO)(H)	112.2490	0.000	1	112.2490	0.000	1	112.2490	0.000	1	112.2490	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5,6,6]-4:C[5]-4:N-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H)	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H)	N(C[5]C[5,5,6,6]C[5]H)(O)2	C[5](C[5,5,6,6]C[5,5,6]C[5,6,6]N[5,6])(C[5]C[5,6]CH)(NOO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]H)(C[5]C[5,5,6,6]HN)(CCCH)(H){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	N(C[5]C[5,5,6,6]C[5]H)(O)2	111.5660	0.000	1	111.5660	0.000	1	111.5660	0.000	1	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5]O[5]H)(C[5]C[5,5]HN)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H){1|C<3>,1|O<2>,1|S<2>,2|C<4>,4|H<1>}	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5]O[5]H)(C[5]C[5,5]HN)(H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	N(C[5]C[5,5]C[5]H)(O)2	113.8070	0.000	1	112.3825	4.058	2	112.3825	4.058	2	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H)	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5]O[5]H)(C[5]C[5,5]HN)(H)	N(C[5]C[5,5]C[5]H)(O)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]2H)(NOO)(H){1|C<3>,1|O<2>,3|C<4>,4|H<1>}	C[5](C[5]N[5,5]C[6a]H)(C[5]C[5]O[5]H)(C[5]C[5,5]HN)(H){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	N(C[5]C[5,5]C[5]H)(O)2	110.9580	0.000	1	112.3825	4.058	2	112.3825	4.058	2	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CHHN)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CHHN)(H){1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	113.4983	0.743	3	113.4983	0.552	3	111.3013	3.980	9	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)2(NOO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)2(NOO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(CCCH)(H){1|C<4>,3|H<1>}	N(C[5]C[5]2H)(O)2	110.4895	0.408	2	110.4895	0.166	2	111.3013	3.980	9	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]CH)2(NOO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CAgHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5]CH)2(NOO)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CAgHH)(H){1|C<4>,1|H<1>,2|C<3>}	N(C[5]C[5]2H)(O)2	110.2170	1.427	2	110.2170	2.036	2	111.3013	3.980	9	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H){1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	108.1040	0.000	1	108.1040	0.000	1	111.3013	3.980	9	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]CH)(NOO)(H){1|H<1>,1|O<2>,4|C<3>}	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(CCHH)(H){1|N<2>,2|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	111.7000	0.000	1	111.7000	0.000	1	111.3013	3.980	9	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C[6]H)(NOO)(H)	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(C[6]C[6]2H)(H)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]C[6]H)(NOO)(H){1|O<2>,2|C<4>,2|H<1>,4|C<3>}	C[5](C[5]C[6a]C[5]O)(C[5]C[5]HN)(C[6]C[6]2H)(H){1|N<2>,2|C<4>,3|C<3>,6|H<1>}	N(C[5]C[5]2H)(O)2	113.8760	0.000	1	113.8760	0.000	1	113.8760	0.000	1	111.6861	3.584	13	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(CHHO)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HO)(NCH)(H){2|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]HN)(CHHO)(H){1|C<4>,2|H<1>,2|O<2>}	N(C[5]C[5]2H)(COO)(H)	113.8530	0.000	1	113.8530	0.000	1	113.8530	0.000	1	115.4412	6.114	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H)	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCH)(H){1|C<3>,1|O<2>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]HO)(CCHN)(H){1|C<3>,3|H<1>}	N(C[5]C[5]2H)(COO)(H)	117.5495	0.153	2	117.5495	0.024	2	115.9707	7.490	3	115.4412	6.114	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H)	N(C[5]C[5]2H)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCH)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(H)	112.8130	0.000	1	112.8130	0.000	1	115.9707	7.490	3	115.4412	6.114	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:3:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHHO)(H)	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(NCC)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHHO)(H){1|C<4>,1|N<3>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]O)(CCHH)	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H)	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]CH)(C[5]C[5,5]HN)(NHS)(H){1|C<4>,1|H<1>,2|O<2>}	C[5](C[5,5]C[5,5]O[5]C)(C[5]C[5]HN)(CCHO)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	111.9190	2.172	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]2C[5])(C[5]C[5]CH)(NHS)(H){4|C<3>,4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H){2|C<3>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	110.8770	0.000	1	110.8770	0.000	1	110.8770	0.000	1	111.9190	2.172	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:2:	3:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<3>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<3>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	116.5460	0.000	1	116.5460	0.000	1	116.5460	0.000	1	116.5460	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:2:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H)	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH)	N(C[5]C[5]2H)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CO)(NOO)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(C[5]C[5]HN)(CH3)(OH){1|H<1>,3|C<3>}	N(C[5]C[5]2H)(O)2	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:3:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO)	N(C[5]C[5]2H)(CNO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO){4|H<1>}	N(C[5]C[5]2H)(CNO)(H)	114.4670	0.000	1	114.4670	0.000	1	114.4670	0.000	1	114.4670	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:4:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2{4|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	114.7020	0.000	1	114.7020	0.000	1	114.7020	0.000	1	114.7020	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:4:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:B-3:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	N(C[5]C[5]2H)(CCCH)(BCC)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NBC)(H){1|C<4>,1|N<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	N(C[5]C[5]2H)(CCCH)(BCC)	116.5370	0.317	2	116.5370	0.100	2	116.5370	0.100	2	116.5370	0.100	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)2(CNO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5,6a]HH)2(CNO)(NCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2{2|C<3>,3|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	109.2338	1.847	6	109.2338	3.411	6	109.4406	2.657	10	109.4406	2.657	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2{2|C<3>,3|H<1>}	N(C[5]C[5]2C)(CCO)(H)	109.4395	1.470	2	109.4395	2.161	2	109.4406	2.657	10	109.4406	2.657	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5,6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5,6a]HH)2(COO)(NCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5,6a]HH)2(COO)(NCH){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CN)(H)2{2|C<3>,3|H<1>}	N(C[5]C[5]2C)(COO)(H)	110.0620	1.916	2	110.0620	3.672	2	109.4406	2.657	10	109.4406	2.657	10	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:2:1:	4:1:1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){3|C<3>,5|H<1>}	N(C[5]C[5]2C)(O)2	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	111.1060	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:2:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){2|C<3>,6|H<1>}	N(C[5]C[5]2C)(CCO)(H)	109.3177	1.208	9	109.3177	1.460	9	108.9494	1.362	14	108.9494	1.362	14	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:2:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){2|C<3>,6|H<1>}	N(C[5]C[5]2C)(COO)(H)	108.2864	0.808	5	108.2864	0.652	5	108.9494	1.362	14	108.9494	1.362	14	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]S)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO){1|S<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]S)(H){1|C<4>,3|C<3>,4|H<1>}	N(C[5]C[5]2C)(O)2	112.0210	0.000	1	112.0210	0.000	1	112.0210	0.000	1	112.0210	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H){4|C<3>,4|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	109.9730	1.290	2	109.9730	1.663	2	109.9730	1.663	2	109.9730	1.663	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]N[5]CH)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(COO)(NCH){2|H<1>,5|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]N[5]CH)(H){3|C<3>,4|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	114.5755	0.943	2	114.5755	0.888	2	114.5755	0.888	2	114.5755	0.888	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:2:1:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:N-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NOO)2	C[5](C[5]C[5,5]NN)(O[5]C[5,5])(H)2	N(C[5]C[5,5]C[5]N)(O)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]HH)(NOO)2{1|H<1>,2|C<4>}	C[5](C[5]C[5,5]NN)(O[5]C[5,5])(H)2{1|C<4>,1|O<2>,2|H<1>}	N(C[5]C[5,5]C[5]N)(O)2	112.2968	2.693	24	112.2968	7.251	24	112.2968	7.251	24	112.2968	7.251	24	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:2:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH)	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH){2|H<1>}	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H){4|H<1>}	N(C[5]C[5]2C)(COO)(H)	108.1160	0.000	1	108.1160	0.000	1	109.3880	3.236	2	109.3880	3.236	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:2:4:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H)	N(C[5]C[5]2C)(CNO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(H){1|N<3>,1|O<2>,2|H<1>}	N(C[5]C[5]2C)(CNO)(H)	110.6600	0.000	1	110.6600	0.000	1	109.3880	3.236	2	109.3880	3.236	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:3:4:1:	4:1:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5,5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO)	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CN)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO){2|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5]2)(C[6a]C[6a]2)(C[5]C[5]CN)(H){1|C<4>,1|N<3>,1|O<1>,4|C<3>,5|H<1>}	N(C[5]C[5]2C)(O)2	109.2280	0.822	4	109.2280	0.676	4	109.2280	0.676	4	109.2280	0.676	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:3:4:1:	4:3:1:	C[5,5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH)	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	C[5](C[5,5]C[5,6a]2N[5])(C[5]C[6a]C[5]H)(COO)(NCH){1|C<4>,1|N<2>,2|H<1>,5|C<3>}	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]C)(CC[6a]O)(H)	112.0410	0.000	1	112.0410	0.000	1	112.0410	0.000	1	112.0410	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(COO)(NCH){2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]2C)(COO)(H)	113.6140	0.000	1	113.6140	0.000	1	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{4|H<1>}	N(C[5]C[5]2C)(CCO)(H)	112.4995	3.789	2	112.4995	14.359	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	110.3004	1.495	8	110.3004	2.236	8	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	N(C[5]C[5]2C)(COO)(H)	109.6850	1.342	2	109.6850	1.801	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(H)2	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(H)2{1|N<2>,3|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	110.9999	1.365	7	110.9999	1.862	7	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(H)2	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|N<2>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(H)2{1|N<2>,3|H<1>}	N(C[5]C[5]2C)(COO)(H)	111.6575	2.196	2	111.6575	4.821	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2{1|O<2>,3|H<1>}	N(C[5]C[5]2C)(CCO)(H)	110.4648	1.623	10	110.4648	2.635	10	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2{4|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	110.3803	1.598	8	110.3803	2.554	8	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[5]HH)2(CNO)(NCH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2{4|H<1>}	N(C[5]C[5]2C)(COO)(H)	110.2340	0.628	2	110.2340	0.394	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(COO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{4|H<1>}	N(C[5]C[5]2C)(CCO)(H)	112.7090	2.710	2	112.7090	7.342	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(COO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|O<2>,3|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	111.6245	1.211	2	111.6245	1.467	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(COO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(H)2	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|N<2>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(H)2{1|N<2>,3|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	111.5760	1.819	2	111.5760	3.308	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(COO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){2|H<1>,2|O<2>}	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2{1|O<2>,3|H<1>}	N(C[5]C[5]2C)(CCO)(H)	110.6852	2.187	6	110.6852	4.781	6	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)2(COO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2	N(C[5]C[5]2C)(CC[5]O)(H)	C[5](C[5]C[5]HH)2(COO)(NCH){1|O<2>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HO)(H)2{4|H<1>}	N(C[5]C[5]2C)(CC[5]O)(H)	110.6705	1.753	2	110.6705	3.073	2	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2{1|C<3>,1|H<1>}	N(C[5]C[5]2C)(CCO)(H)	112.4210	0.978	9	112.4210	0.957	9	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2{1|C<3>,1|H<1>}	N(C[5]C[5]2C)(COO)(H)	113.1082	1.796	5	113.1082	3.224	5	111.1923	3.218	70	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-3:H-1:	C[5](C[5]C[5]HH)2(NC[6]H)2	C[5](C[5]C[5]HH)(C[5]C[5]NN)(H)2	N(C[5]C[5]2N)(C[6]C[6]2)(H)	C[5](C[5]C[5]HH)2(NC[6]H)2{4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]NN)(H)2{4|H<1>}	N(C[5]C[5]2N)(C[6]C[6]2)(H)	111.0787	2.595	4	111.0787	6.733	4	111.0787	6.733	4	111.1861	3.319	74	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:3:1:	4:1:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCH)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(COO)(NOO){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCH)(H){1|C<3>,1|H<1>}	N(C[5]C[5]2C)(O)2	107.3350	0.000	1	107.3350	0.000	1	107.3350	0.000	1	107.3350	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H)	N(C[5]C[5]2C)(CNO)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(CCO)(NCH){1|H<1>,1|O<2>}	C[5](C[5]C[5]CN)(C[5]O[5]HO)(NCH)(H){1|C<4>,1|H<1>}	N(C[5]C[5]2C)(CNO)(H)	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	114.5500	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO)	C[5](C[5]C[5,5]HH)(C[5]C[5]CN)(CHHN)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5,5]C[6a]H)(C[5]C[5]CH)(COO)(NOO){2|H<1>,4|C<3>}	C[5](C[5]C[5,5]HH)(C[5]C[5]CN)(CHHN)(H){1|H<1>,3|C<3>}	N(C[5]C[5]2C)(O)2	110.7957	1.974	4	110.7957	3.896	4	110.7957	3.896	4	110.7957	3.896	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:4:3:	4:1:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:C-4:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO)	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(COO)(NOO){1|S<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]N[5]HH)(CH3)(CCH){1|C<3>,1|H<1>,1|S<4>}	N(C[5]C[5]2C)(O)2	108.1530	0.000	1	108.1530	0.000	1	108.1530	0.000	1	108.1530	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	3:4:2:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){1|C<4>,2|C<3>,5|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	113.2285	1.411	4	112.4936	4.193	5	112.4936	4.193	5	112.4936	4.193	5	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	3:4:2:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){3|C<3>,5|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	109.5540	0.000	1	112.4936	4.193	5	112.4936	4.193	5	112.4936	4.193	5	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	3:4:3:1:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO){2|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(N[5]C[5]H)(H){1|C<4>,3|C<3>,4|H<1>}	N(C[5]C[5]2C)(O)2	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	107.6800	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	3:4:3:3:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:C[5]-3:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]C[5]O)(CCH)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]C[5]O)(CCH){2|C<3>,6|H<1>}	N(C[5]C[5]2C)(O)2	109.5630	0.000	1	109.5630	0.000	1	109.5630	0.000	1	109.5630	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]N[5]HH)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(C[5]N[5]HH)(H){1|C<4>,2|C<3>,4|H<1>}	N(C[5]C[5]2C)(O)2	107.7210	0.000	1	107.7210	0.000	1	107.7210	0.000	1	107.7210	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:2:1:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:O[5]-2:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(O[5]C[5])(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH){1|C<4>,1|O<2>}	C[5](C[5]C[5]CN)(O[5]C[5])(H)2{1|C<4>,1|O<2>,2|H<1>}	N(C[5]C[5]2C)(CCO)(H)	111.2057	0.269	3	111.2057	0.072	3	111.2057	0.072	3	111.2057	0.072	3	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:2:4:1:	4:3:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH)	C[5](C[5]C[5,5]CN)(O[5]C[5,5])(CHHN)(H)	N(C[5]C[5,5]C[5]C)(CCO)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]O[5]CH)(CCHH)(NCH){1|C<4>,1|H<1>,1|O<2>}	C[5](C[5]C[5,5]CN)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	N(C[5]C[5,5]C[5]C)(CCO)(H)	110.6630	0.000	1	110.6630	0.000	1	110.6630	0.000	1	110.6630	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:3:1:1:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO)	C[5](C[5]C[5]CN)(N[5]C[5]C)(H)2	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CHHO)(NOO){1|C<4>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(N[5]C[5]C)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2C)(O)2	110.2580	0.000	1	110.2580	0.000	1	110.2580	0.000	1	110.2580	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:3:3:1:	4:1:1:	C[5,6]-4:C[5]-4:C-4:N-3:	C[5]-4:C[6a]-3:N[5]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO)	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H)	N(C[5]C[5,6]C[5]C)(O)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]C[6a]N[5]H)(CH3)(NOO){1|S<4>,5|C<3>}	C[5](C[5]C[5,6]CN)(C[6a]C[6a]2)(N[5]N[5,6]S)(H){3|H<1>,4|C<3>}	N(C[5]C[5,6]C[5]C)(O)2	109.8910	1.653	2	109.8910	2.733	2	109.8910	2.733	2	109.8910	2.733	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO)	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CH3)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|C<4>,2|H<1>,4|C<3>}	N(C[5]C[5,5]C[5]C)(O)2	107.6075	0.794	2	107.6075	0.631	2	108.5643	1.445	4	108.5643	1.445	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:3:4:1:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO)	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CHHO)(NOO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[5](C[5]C[5,5]CN)(C[6a]C[6a]2)(C[5]N[5]HH)(H){1|H<1>,2|C<4>,4|C<3>}	N(C[5]C[5,5]C[5]C)(O)2	109.5210	0.211	2	109.5210	0.044	2	108.5643	1.445	4	108.5643	1.445	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:3:4:3:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-3:C-4:C-3:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]O)(CCHH)(CCH){4|H<1>}	N(C[5]C[5]2C)(O)2	104.9460	0.000	1	104.9460	0.000	1	104.9460	0.000	1	104.9460	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(O)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|C<3>,1|C<4>,1|O<1>}	N(C[5]C[5]2C)(O)2	105.5600	0.000	1	105.5600	0.000	1	108.3975	16.103	2	108.3975	16.103	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]C[5]C)(C[5]C[5]HH)(CH3)(NOO){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|O<1>,2|C<3>}	N(C[5]C[5]2C)(O)2	111.2350	0.000	1	111.2350	0.000	1	108.3975	16.103	2	108.3975	16.103	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|C<4>,3|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	106.3110	0.000	1	106.3110	0.000	1	109.1912	3.890	4	109.1912	3.890	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]CO)(H)2	N(C[5]C[5]2C)(CCO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CH3)(NCH){1|C<4>,1|O<2>}	C[5](C[5]C[5]CN)(C[5]O[5]CO)(H)2{2|H<1>}	N(C[5]C[5]2C)(CCO)(H)	110.1513	0.551	3	110.1513	0.304	3	109.1912	3.890	4	109.1912	3.890	4	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	N(C[5]C[5]2C)(CBCH)(CCCH)	110.0070	0.000	1	110.0070	0.000	1	110.0070	0.000	1	110.0070	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CH3)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,4|H<1>}	N(C[5]C[5,5]C[5]C)(O)2	113.5560	0.000	1	113.5560	0.000	1	112.9450	0.747	2	112.9450	0.747	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:O-1:O-1:	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H)	N(C[5]C[5,5]C[5]C)(O)2	C[5](C[5,5]C[5,6a]N[5,5]C[5])(C[5]C[5,5]C[6a]H)(CHHO)(NOO){1|H<1>,1|N<3>,1|O<1>,2|C<4>,4|C<3>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5,5]CN)(C[6a]C[6a]2)(H){2|C<4>,4|C<3>,4|H<1>}	N(C[5]C[5,5]C[5]C)(O)2	112.3340	0.000	1	112.3340	0.000	1	112.9450	0.747	2	112.9450	0.747	2	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCH)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCH)(H){1|C<3>,1|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	115.1390	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:4:1:	4:1:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:O-1:O-1:	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO)	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H)	N(C[5]C[5]2C)(O)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CH)(CH3)(NOO){2|H<1>,3|C<3>}	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHO)(H){1|C<3>,2|H<1>}	N(C[5]C[5]2C)(O)2	110.2660	0.000	1	110.2660	0.000	1	110.2660	0.000	1	110.2660	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:4:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CH3)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	109.6130	0.000	1	109.6130	0.000	1	112.5862	4.296	5	112.5862	4.296	5	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:4:1:	4:3:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H)	N(C[5]C[5]2C)(CC[6a]O)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CH3)(NCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	N(C[5]C[5]2C)(CC[6a]O)(H)	113.3295	1.430	4	113.3295	2.044	4	112.5862	4.296	5	112.5862	4.296	5	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:4:4:	4:4:4:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	N(C[5]C[5]2C)(CBCH)(CCCH)	113.5980	0.000	1	113.5980	0.000	1	113.5980	0.000	1	113.5980	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP2_SP3	C[5]	C[5]	N	6:4:3:1:	4:4:3:1:	4:3:1:	C[5x3,6x5,20x6]-6:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5]C[5]CH)(NC[6a]H)(H)	C[5](C[5]B[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]HN)(CCO)(H)	N(C[5]C[5x3,6x5,20x6]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5x3,6x5,20x6]B[5x3,5x5,20x6]3B[5x3,6x5,20x6]C[5x3,5x5,20x6])(C[5]C[5]CH)(NC[6a]H)(H){1|C<4>,5|B<6>,5|H<1>}	C[5](C[5]B[5x3,6x5,20x6]HH)(C[5]C[5x3,6x5,20x6]HN)(CCO)(H){1|C<6>,5|B<6>}	N(C[5]C[5x3,6x5,20x6]C[5]H)(C[6a]C[6a]2)(H)	108.6270	0.000	1	108.6270	0.000	1	108.6270	0.000	1	108.6270	0.000	1	112.1630	5.638	749	112.0371	6.573	1044
474	474	956	0:SP3_SP3_SP3	C[5,3x6]	C[5,5,3x6]	N	4:4:3:3:	4:4:4:1:	4:1:1:	C[4,5,6,6]-4:C[5,5,3x6]-4:N[6,6]-3:N-3:	C[5,5,3x6]-4:C[3x5,6]-4:C[5,3x6]-4:H-1:	C[5,3x6]-4:H-1:H-1:	C[5,3x6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]H)(C[5,5,3x6]C[5,5,3x6]C[3x5,6]H)(N[6,6]C[6,6]H)(NHH)	C[5,5,3x6](C[5,5,3x6]C[3x5,6]C[5,3x6]H)(C[3x5,6]C[4,5,5,6]C[5,5]H)(C[5,3x6]C[4,5,6,6]N[6,6]N)(H)	N(C[5,3x6]C[4,5,6,6]C[5,5,3x6]N[6,6])(H)2	C[5,3x6](C[4,5,6,6]C[4,5,5,6]C[4,5,6,6]H)(C[5,5,3x6]C[5,5,3x6]C[3x5,6]H)(N[6,6]C[6,6]H)(NHH){1|O<1>,4|C<4>,4|H<1>}	C[5,5,3x6](C[5,5,3x6]C[3x5,6]C[5,3x6]H)(C[3x5,6]C[4,5,5,6]C[5,5]H)(C[5,3x6]C[4,5,6,6]N[6,6]N)(H){1|C<3>,1|O<2>,2|C<4>,6|H<1>}	N(C[5,3x6]C[4,5,6,6]C[5,5,3x6]N[6,6])(H)2	111.1690	0.000	1	111.1690	0.000	1	111.1690	0.000	1	111.1690	0.000	1	111.1690	0.000	1	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5,6]	C[5,5]	N	4:4:3:3:	4:4:4:4:	4:3:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[5,5,6]-4:C-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH)	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH){5|H<1>}	C[5,5](C[5,5,6]C[5,6]2H)(C[5,5,6]C[5,6]2N)(CH3)2{1|O<1>,6|H<1>}	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	120.4030	0.000	1	120.4030	0.000	1	120.4030	0.000	1	120.4030	0.000	1	120.4030	0.000	1	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5,6]	C[5,6]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:N-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,5,6]-4:C-3:H-1:	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH)	C[5,6](C[5,5,6]C[5,5]C[5,6]N)(C[5,6]C[5,5,6]HH)(H)2	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(NCH){5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]N)(C[5,6]C[5,5,6]HH)(H)2{1|H<1>,1|O<1>,3|C<4>}	N(C[5,5,6]C[5,5]C[5,6]2)(CNO)(H)	117.9610	0.000	1	117.9610	0.000	1	117.9610	0.000	1	117.9610	0.000	1	117.9610	0.000	1	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5]	C[3x5]	N	4:3:3:3:	4:4:2:3:	4:1:1:	C[3x5]-4:C[5,6a]-3:N[5]-3:N-3:	C[3x5]-4:C[5,5]-4:S[5]-2:C[5]-3:	C[5,5]-4:H-1:H-1:	C[5,5](C[3x5]C[3x5]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NHH)	C[3x5](C[3x5]C[5,5]C[5]S[5])(C[5,5]C[5,6a]N[5]N)(S[5]C[5,6a])(C[5]N[5]O)	N(C[5,5]C[5,6a]C[3x5]N[5])(H)2	C[5,5](C[3x5]C[3x5]C[5]S[5])(C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(NHH){1|N<2>,1|N<3>,1|S<2>,2|C<4>,2|O<1>,3|C<3>}	C[3x5](C[3x5]C[5,5]C[5]S[5])(C[5,5]C[5,6a]N[5]N)(S[5]C[5,6a])(C[5]N[5]O){1|N<2>,1|N<3>,1|O<1>,5|C<3>}	N(C[5,5]C[5,6a]C[3x5]N[5])(H)2	113.7220	4.822	2	113.7220	23.256	2	113.7220	23.256	2	113.7220	23.256	2	113.7220	23.256	2	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5]	C[5,5]	N	3:4:3:3:	3:4:2:4:	4:1:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:H-1:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3)	N(C[5,5]C[5,6a]C[5,5]N[5])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHH){1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	N(C[5,5]C[5,6a]C[5,5]N[5])(H)2	119.1520	0.000	1	119.1520	0.000	1	119.1520	0.000	1	119.1520	0.000	1	117.5654	3.453	5	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5]	C[5,5]	N	3:4:3:3:	3:4:2:4:	4:4:1:	C[5,6a]-3:C[5,5]-4:N[5]-3:N-3:	C[5,6a]-3:C[5,5]-4:O[5]-2:C-4:	C[5,5]-4:S-4:H-1:	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3)	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]C)(N[5]C[5,6a]H)(NHS){1|H<1>,4|C<3>}	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]N[5]N)(O[5]C[5,6a])(CH3){2|H<1>,4|C<3>}	N(C[5,5]C[5,6a]C[5,5]N[5])(SCOO)(H)	116.5150	0.000	1	116.5150	0.000	1	116.5150	0.000	1	116.5150	0.000	1	117.5654	3.453	5	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5]	C[5,5]	N	4:3:3:3:	4:3:3:3:	4:1:1:	C[5,5]-4:N[5]-3:N[5]-3:N-3:	C[5,5]-4:N[5]-3:N[5]-3:N-3:	C[5,5]-4:H-1:H-1:	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH)	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH)	N(C[5,5]C[5,5]N[5]2)(H)2	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH){2|H<1>,2|O<1>}	C[5,5](C[5,5]N[5]2N)(N[5]C[5]H)2(NHH){2|H<1>,2|O<1>}	N(C[5,5]C[5,5]N[5]2)(H)2	118.6515	0.705	2	118.6515	0.497	2	118.6515	0.497	2	118.6515	0.497	2	117.5654	3.453	5	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5]	C[5,5]	N	4:3:4:3:	4:3:3:2:	4:1:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:N-3:	C[5,5]-4:N[5]-3:C[6a]-3:O[5]-2:	C[5,5]-4:H-1:H-1:	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH)	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[6a]C[6a]2)(O[5]C[5])	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH){1|S<4>,3|H<1>,4|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]N)(N[5]C[5,6a]S)(C[6a]C[6a]2)(O[5]C[5]){2|C<4>,4|C<3>,4|H<1>}	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	114.8570	0.000	1	114.8570	0.000	1	114.8570	0.000	1	114.8570	0.000	1	117.5654	3.453	5	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,5]	C[5]	N	4:3:4:3:	4:4:4:4:	4:1:1:	C[5,5]-4:C[5,6a]-3:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C-4:C-4:	C[5,5]-4:H-1:H-1:	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH)	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3)	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	C[5,5](C[5,5]C[6a]N[5]O[5])(C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NHH){1|S<4>,3|H<1>,4|C<3>}	C[5](C[5,5]C[5,6a]C[5,5]N)(C[5]O[5]HH)(CCHH)(CH3){1|N<3>,3|C<3>}	N(C[5,5]C[5,6a]C[5,5]C[5])(H)2	112.1740	0.000	1	112.1740	0.000	1	112.1740	0.000	1	112.1740	0.000	1	112.1740	0.000	1	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,5,6,6]	N	4:4:4:3:	4:4:4:3:	4:3:1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:N-3:	C[5,5,6]-4:C[5,6]-4:C[6,6]-4:N[5]-3:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(NCH)	C[5,5,6,6](C[5,5,6]C[6,6a]C[5]2)(C[5,6]C[5]C[6]N)(C[6,6]C[6,6]HH)(N[5]C[5]C)	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(NCH){2|C<3>,3|C<4>,4|H<1>}	C[5,5,6,6](C[5,5,6]C[6,6a]C[5]2)(C[5,6]C[5]C[6]N)(C[6,6]C[6,6]HH)(N[5]C[5]C){1|O<1>,1|O<2>,2|C<3>,9|H<1>}	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	113.1290	0.000	1	113.1290	0.000	1	113.1290	0.000	1	113.1290	0.000	1	113.1290	0.000	1	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	N	4:3:3:1:	3:3:4:1:	4:3:1:	C[5,5,6]-4:N[5,6]-3:N-3:H-1:	N[5,5]-3:N[5,6]-3:C[5,6]-4:H-1:	C[5,6]-4:C[6a]-3:H-1:	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(NC[6a]H)(H)	C[5,5,6](N[5,5]C[5,5,6]C[6a])(N[5,6]C[5,6]C[6a])(C[5,6]N[5,6]HN)(H)	N(C[5,6]C[5,5,6]N[5,6]H)(C[6a]C[6a]2)(H)	C[5,6](C[5,5,6]N[5,5]N[5,6]H)(N[5,6]C[5,5,6]C[6a])(NC[6a]H)(H){1|C<4>,1|H<1>,4|C<3>}	C[5,5,6](N[5,5]C[5,5,6]C[6a])(N[5,6]C[5,6]C[6a])(C[5,6]N[5,6]HN)(H){1|N<3>,2|H<1>,5|C<3>}	N(C[5,6]C[5,5,6]N[5,6]H)(C[6a]C[6a]2)(H)	115.9130	0.730	4	115.9130	0.533	4	115.9130	0.533	4	115.9130	0.533	4	115.4411	4.223	8	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){1|N<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(H)2	117.7850	0.000	1	117.7850	0.000	1	117.7850	0.000	1	117.7850	0.000	1	115.4411	4.223	8	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:3:4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:C[6a]-3:S-4:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H){2|H<1>,4|C<4>}	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){1|C<4>,1|O<2>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	115.9140	0.000	1	115.9140	0.000	1	115.9140	0.000	1	115.9140	0.000	1	115.4411	4.223	8	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	N	4:4:3:1:	4:4:4:1:	4:4:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:H-1:	C[5,6]-4:S-4:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H){1|C<4>,5|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HN)(H){1|N<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	115.3570	0.000	1	115.4411	4.223	8	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,5,6]	N	4:4:3:3:	4:4:3:1:	4:3:2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C[5,5]-4:C[5,6]-4:C[5,6]-3:H-1:	C[5,6]-4:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]H)(H)	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	C[5,5,6](C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]CN)(C[5,6]C[5,6]H)(H){4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	110.8210	0.000	1	110.8210	0.000	1	110.8210	0.000	1	110.8210	0.000	1	115.4411	4.223	8	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	3:4:4:3:	4:3:4:3:	4:1:1:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:N[5]-3:C[6]-4:N-3:	C[5,6]-4:H-1:H-1:	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH)	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH)	N(C[5,6]C[5,6a]C[5,6]C[6])(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH){1|C<4>,2|C<3>,4|H<1>}	N(C[5,6]C[5,6a]C[5,6]C[6])(H)2	108.7260	0.000	1	108.7260	0.000	1	108.7260	0.000	1	108.7260	0.000	1	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:3:4:3:	3:4:4:3:	4:1:1:	C[5,6]-4:N[5]-3:C[6]-4:N-3:	C[5,6a]-3:C[5,6]-4:C[6]-4:N-3:	C[5,6]-4:H-1:H-1:	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH)	N(C[5,6]C[5,6]C[6]N[5])(H)2	C[5,6](C[5,6]C[5,6a]C[6]N)(N[5]C[5,6a]S)(C[6]C[6]HH)(NHH){1|C<4>,2|C<3>,4|H<1>}	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5]N)(C[6]C[6]HH)(NHH){1|C<4>,1|S<4>,2|C<3>,5|H<1>}	N(C[5,6]C[5,6]C[6]N[5])(H)2	110.8050	0.000	1	110.8050	0.000	1	110.8050	0.000	1	110.8050	0.000	1	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:2:1:	4:3:4:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:O-2:H-1:	C[5,6]-4:C[6a]-3:S-4:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OC)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(NC[6a]S)(H){2|H<1>,4|C<4>}	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HN)(OC)(H){3|C<4>,3|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(SC[6a]OO)	113.5980	0.000	1	113.5980	0.000	1	113.5980	0.000	1	113.5980	0.000	1	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:2:1:	4:4:1:	C[5,6]-4:C[5,6]-4:N-3:H-1:	C[5,6]-4:C[6]-4:S[5]-2:H-1:	C[5,6]-4:S-4:H-1:	C[5,6](C[5,6]C[6]S[5]H)2(NHS)(H)	C[5,6](C[5,6]C[5,6]HN)(C[6]C[6]HH)(S[5]S[5])(H)	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	C[5,6](C[5,6]C[6]S[5]H)2(NHS)(H){1|C<4>,4|H<1>}	C[5,6](C[5,6]C[5,6]HN)(C[6]C[6]HH)(S[5]S[5])(H){1|C<4>,3|H<1>}	N(C[5,6]C[5,6]2H)(SC[6a]OO)(H)	111.7740	2.621	4	111.7740	6.871	4	111.7740	6.871	4	111.7740	6.871	4	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,6]-4:H-1:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H){1|C<4>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(H)2	114.0180	0.000	1	114.0180	0.000	1	114.0180	0.000	1	114.0180	0.000	1	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:3:1:	4:4:3:1:	4:4:1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,5,6]-4:C[5,6]-4:N-3:H-1:	C[5,6]-4:S-4:H-1:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H)	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHS)(H){1|C<4>,5|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HN)(NHH)(H){1|C<4>,5|H<1>}	N(C[5,6]C[5,5,6]C[5,6]H)(SC[6a]OO)(H)	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:1:1:	4:3:2:	C[5,5,6]-4:C[5,6]-4:N-3:C-3:	C[5,5,6]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C[6a]-3:O-2:	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(H)2	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(NC[6a]O)(COO){1|C<3>,4|H<1>}	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CN)(H)2{1|C<3>,4|H<1>}	N(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(OH)	109.1790	0.000	1	109.1790	0.000	1	109.1790	0.000	1	109.1790	0.000	1	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:3:3:	4:4:3:1:	4:4:1:	C[5,6]-4:C[6]-4:C[5]-3:N-3:	C[5,6]-4:C[6]-4:C[5]-3:H-1:	C[5,6]-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(NCH)	C[5,6](C[5,6]C[5]C[6]N)(C[6]C[6]HH)(C[5]N[5]O)(H)	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(C[5]N[5]O)(NCH){1|O<1>,2|C<4>,4|H<1>}	C[5,6](C[5,6]C[5]C[6]N)(C[6]C[6]HH)(C[5]N[5]O)(H){1|O<1>,2|C<4>,4|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(CCHH)(H)	113.7090	0.000	1	113.7090	0.000	1	113.7090	0.000	1	113.7090	0.000	1	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:4:4:2:	4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH)	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,2|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH){1|C<4>,1|N<3>,2|C<3>,5|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	111.3313	0.093	3	111.1148	0.193	4	111.1148	0.193	4	111.1148	0.193	4	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5,6]	N	4:4:4:3:	4:4:4:2:	4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:O-2:	C[5,6]-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH)	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,3|H<1>,4|C<4>}	C[5,6](C[5,6]C[5]C[6]N)(C[5]C[5,5]CC)(C[6]C[6,6]HH)(OH){1|C<4>,1|N<4>,2|C<3>,5|H<1>}	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	110.4650	0.000	1	111.1148	0.193	4	111.1148	0.193	4	111.1148	0.193	4	111.6347	3.789	15	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5]	N	3:4:4:3:	4:4:1:1:	4:4:1:	N[5,6]-3:C[6]-4:C[5]-4:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:S-4:H-1:	C[5,6](N[5,6]C[5]C[6])(C[6]N[5a,6]HN)(C[5]C[5]HH)(NHS)	C[5](C[5,6]N[5,6]C[6]N)(C[5]C[5]HH)(H)2	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	C[5,6](N[5,6]C[5]C[6])(C[6]N[5a,6]HN)(C[5]C[5]HH)(NHS){1|O<1>,2|C<3>,4|H<1>}	C[5](C[5,6]N[5,6]C[6]N)(C[5]C[5]HH)(H)2{1|C<3>,1|N<2>,1|N<3>,3|H<1>}	N(C[5,6]N[5,6]C[5]C[6])(SC[6a]OO)(H)	111.7210	0.000	1	111.7210	0.000	1	111.7210	0.000	1	111.7210	0.000	1	109.7920	8.968	6	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:4:1:1:	4:3:1:	C[5,5,6,6]-4:C[5]-4:C[6]-4:N-3:	C[5,6]-4:C[5]-4:H-1:H-1:	C[5,6]-4:C-3:H-1:	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(NCH)	C[5](C[5,6]C[5,5,6,6]C[6]N)(C[5]C[5,5,6]HH)(H)2	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	C[5,6](C[5,5,6,6]C[5,5,6]C[6,6]N[5])(C[5]C[5]HH)(C[6]O[6]HH)(NCH){2|C<3>,3|C<4>,4|H<1>}	C[5](C[5,6]C[5,5,6,6]C[6]N)(C[5]C[5,5,6]HH)(H)2{1|C<3>,1|N<3>,1|O<2>,2|C<4>,2|H<1>}	N(C[5,6]C[5,5,6,6]C[5]C[6])(COO)(H)	114.4980	0.000	1	114.4980	0.000	1	114.4980	0.000	1	114.4980	0.000	1	109.7920	8.968	6	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]N)(H)2	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,2|H<1>,4|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]N)(H)2{1|O<1>,1|O<2>,2|C<3>,2|H<1>,2|N<3>,3|C<4>}	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	108.9367	0.331	3	108.1333	2.655	4	108.1333	2.655	4	108.1333	2.655	4	109.7920	8.968	6	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5,6]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:1:	C[5,6]-4:C[5]-4:C[6]-4:N-3:	C[5,5]-4:C[5,6]-4:H-1:H-1:	C[5,6]-4:C-4:H-1:	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH)	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]N)(H)2	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5,5]HH)(C[6]N[6,6]HH)(NCH){2|C<3>,3|H<1>,4|C<4>}	C[5](C[5,5]C[5,6a]C[5]2)(C[5,6]C[5,6]C[6]N)(H)2{1|N<3>,1|N<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>,3|C<4>}	N(C[5,6]C[5,6]C[5]C[6])(CH3)(H)	105.7230	0.000	1	108.1333	2.655	4	108.1333	2.655	4	108.1333	2.655	4	109.7920	8.968	6	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,5]	N	3:4:3:1:	3:4:4:4:	4:4:1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H)	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HN)(C[5]C[5]HH)(CCHH)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5]C[5]C)(NHS)(H){1|O<2>,2|C<3>,2|C<4>,2|H<1>}	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HN)(C[5]C[5]HH)(CCHH){2|C<3>,4|H<1>}	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	113.6850	0.396	3	113.6850	0.157	3	113.6850	0.157	3	113.6850	0.157	3	113.3065	5.066	10	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,5]	N	3:4:3:1:	4:4:3:1:	4:4:1:	C[5,6a]-3:C[5,5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H)	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HN)(C[5]N[5]O)(H)	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(NHS)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5,5](C[5,5]C[5,6a]C[5]H)(C[5]C[5,6a]HN)(C[5]N[5]O)(H){1|C<4>,1|O<1>,2|C<3>}	N(C[5]C[5,6a]C[5,5]H)(SC[6a]OO)(H)	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	113.3065	5.066	10	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,5]	N	4:2:3:1:	4:4:2:1:	4:4:2:	C[5,5]-4:O[5]-2:N-3:H-1:	C[5,5]-4:C[5]-4:O[5]-2:H-1:	C[5]-4:C-4:O-2:	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NCO)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HN)(O[5]C[5])(H)	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(NCO)(H){1|O<2>,2|C<4>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]O[5]HN)(O[5]C[5])(H){1|H<1>,3|C<4>}	N(C[5]C[5,5]O[5]H)(CC[6a]HH)(OH)	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	112.7230	0.000	1	113.3065	5.066	10	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,5]	N	4:3:3:1:	4:4:3:1:	4:4:1:	C[5,5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:N[5]-3:H-1:	C[5]-4:S-4:H-1:	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(NHS)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HN)(N[5]C[5]C)(H)	N(C[5]C[5,5]C[5]H)(SCOO)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]H)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]HN)(N[5]C[5]C)(H){1|O<1>,2|H<1>}	N(C[5]C[5,5]C[5]H)(SCOO)(H)	114.7060	0.000	1	114.7060	0.000	1	114.7060	0.000	1	114.7060	0.000	1	113.3065	5.066	10	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,5]	N	4:4:3:1:	4:4:4:3:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C[5]-4:N[5]-3:	C[5]-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H)	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]H)	N(C[5]C[5,5]C[5]H)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H){1|C<3>,2|H<1>,3|C<4>,3|O<2>}	C[5,5](C[5]C[5]CO)(C[5]C[5]HN)(C[5]O[5]CH)(N[5]C[5]H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,1|O<2>}	N(C[5]C[5,5]C[5]H)(H)2	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	111.7090	0.000	1	113.3065	5.066	10	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,5]	N	4:4:4:3:	3:3:4:2:	4:2:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5]-4:O-2:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH)	N(C[5]C[5,5]C[5]C)(OC)(H)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO){2|H<1>,3|C<3>}	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(C[5]C[5,5]C[5]C)(OC)(H)	115.3365	0.353	2	115.3365	0.125	2	115.3365	0.125	2	115.3365	0.125	2	113.3065	5.066	10	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,5]	N	4:4:4:3:	3:3:4:2:	4:4:2:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5,6a]-3:N[5,5]-3:C[5]-4:O-2:	C[5]-4:C-4:O-2:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO)	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(C[5]C[5]CN)(OH)	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO){2|H<1>,3|C<3>}	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(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	107.7910	0.000	1	107.7910	0.000	1	107.7910	0.000	1	107.7910	0.000	1	113.3065	5.066	10	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,6]	N	4:3:3:1:	3:4:3:4:	4:4:1:	C[5,6]-4:C[5,6a]-3:N-3:H-1:	N[5,6]-3:C[5]-4:C[6a]-3:C[6]-4:	C[5]-4:S-4:H-1:	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H)	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH)	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(NHS)(H){1|C<4>,1|N<3>,3|H<1>,4|C<3>}	C[5,6](N[5,6]C[5,6a]C[6])(C[5]C[5,6a]HN)(C[6a]C[6a]2)(C[6]N[6]HH){1|C<4>,4|H<1>,5|C<3>}	N(C[5]C[5,6a]C[5,6]H)(SC[6a]OO)(H)	117.3060	0.000	1	117.3060	0.000	1	117.3060	0.000	1	117.3060	0.000	1	114.6412	12.394	9	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,6]	N	4:3:3:1:	4:4:2:2:	4:4:1:	C[5,6]-4:N[5]-3:N-3:H-1:	C[5]-4:C[6]-4:O[5]-2:O[6]-2:	C[5]-4:S-4:H-1:	C[5](C[5,6]C[6]O[5]O[6])(N[5]C[5]C)(NHS)(H)	C[5,6](C[5]N[5]HN)(C[6]C[6]HH)(O[5]C[5])(O[6]C[6])	N(C[5]C[5,6]N[5]H)(SO3)(H)	C[5](C[5,6]C[6]O[5]O[6])(N[5]C[5]C)(NHS)(H){1|O<1>,2|C<4>,2|H<1>}	C[5,6](C[5]N[5]HN)(C[6]C[6]HH)(O[5]C[5])(O[6]C[6]){1|O<1>,2|C<4>,4|H<1>}	N(C[5]C[5,6]N[5]H)(SO3)(H)	116.8440	0.000	1	116.8440	0.000	1	116.8440	0.000	1	116.8440	0.000	1	114.6412	12.394	9	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,6]	N	4:3:3:1:	4:4:4:3:	4:3:1:	C[5,6]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C[6]-4:C[6]-3:	C[5]-4:S-3:H-1:	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(NHS)(H)	C[5,6](C[5]C[5]HH)(C[5]C[5]HN)(C[6]C[6]HH)(C[6]O[6]O)	N(C[5]C[5,6]C[5]H)(SCO)(H)	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]H)(NHS)(H){1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C[5,6](C[5]C[5]HH)(C[5]C[5]HN)(C[6]C[6]HH)(C[6]O[6]O){1|C<4>,4|H<1>}	N(C[5]C[5,6]C[5]H)(SCO)(H)	117.9150	0.000	2	117.9150	0.000	2	117.9150	0.000	2	117.9150	0.000	2	114.6412	12.394	9	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,6]	N	4:3:4:3:	4:4:4:1:	4:1:1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[5,6]-4:C[5]-4:C[6]-4:H-1:	C[5]-4:H-1:H-1:	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NHH)	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H)	N(C[5]C[5,6]C[5]C)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CH3)(NHH){1|C<4>,2|C<3>,2|H<1>}	C[5,6](C[5,6]C[6]O[5]C)(C[5]C[5]CN)(C[6]C[6]HH)(H){1|C<3>,1|H<1>,2|O<1>}	N(C[5]C[5,6]C[5]C)(H)2	109.8665	0.293	2	109.8665	0.086	2	109.8665	0.086	2	109.8665	0.086	2	114.6412	12.394	9	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5,6]	N	4:4:3:1:	3:4:4:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(NHH)(H)	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HN)(H)	N(C[5]C[5,6]C[5]H)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(NHH)(H){2|H<1>,4|C<3>}	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(C[5]C[5]HN)(H){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	N(C[5]C[5,6]C[5]H)(H)2	114.0193	3.076	3	114.0193	9.460	3	114.0193	9.460	3	114.0193	9.460	3	114.6412	12.394	9	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:3:4:3:	4:4:1:1:	4:4:1:	C[5]-3:C[6a]-3:C[5]-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(NCH)	C[5](C[5]C[6a]C[5]N)(C[5]N[5]HH)(H)2	N(C[5]C[6a]C[5]2)(CCHH)(H)	C[5](C[5]C[5a]N[5])(C[6a]C[6a]2)(C[5]C[5]HH)(NCH){2|N<3>,3|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]N)(C[5]N[5]HH)(H)2{3|C<3>}	N(C[5]C[6a]C[5]2)(CCHH)(H)	110.1410	0.055	2	110.1410	0.003	2	110.1410	0.003	2	110.1410	0.003	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:2:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CC[6a]O)(H)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHS)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CC[6a]O)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(SCO)(H)	111.3290	0.462	2	111.3290	0.214	2	111.3290	0.214	2	111.3290	0.214	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:2:3:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCC)(H)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCC)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	116.3300	0.000	1	116.3300	0.000	1	113.6627	5.640	3	113.6627	5.640	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:2:3:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCH)(H)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(CCH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	111.7780	0.000	1	111.7780	0.000	1	113.6627	5.640	3	113.6627	5.640	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:2:3:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-3:H-1:	C[5]-4:P-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H)	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(COO)(H)	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(NHP)(H){1|H<1>,2|C<3>}	C[5](C[5]C[5,6a]HN)(O[5]C[5,6a])(COO)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(PC[6a]2S)(H)	112.8800	0.000	1	112.8800	0.000	1	113.6627	5.640	3	113.6627	5.640	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:1:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H)	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(H)2	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(NC[6a]H)(H){1|H<1>,1|S<4>,2|C<3>}	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(H)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	115.6120	0.000	1	115.6120	0.000	1	115.6120	0.000	1	115.6120	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:3:2:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	C[5](C[5]C[5,6a]HN)(C[6a]C[6a]2)2(O[5]C[5,6a])	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	C[5](C[5]C[5,6a]HN)(C[6a]C[6a]2)2(O[5]C[5,6a]){4|H<1>,6|C<3>}	N(C[5]C[5,6a]C[5]H)(CC3)(H)	115.4690	0.000	1	115.4690	0.000	1	112.6895	15.451	2	112.6895	15.451	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:3:3:2:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[6a]-3:C[6a]-3:O[5]-2:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H)	C[5](C[5]C[5,6a]HN)(C[6a]C[6a]2)2(O[5]C[5,6a])	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(NCH)(H){1|Cl<1>,6|C<3>}	C[5](C[5]C[5,6a]HN)(C[6a]C[6a]2)2(O[5]C[5,6a]){4|H<1>,6|C<3>}	N(C[5]C[5,6a]C[5]H)(CC[6a]3)(H)	109.9100	0.000	1	109.9100	0.000	1	112.6895	15.451	2	112.6895	15.451	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:1:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2	N(C[5]C[5,6a]C[5]H)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHH)(H){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(H)2	120.6390	0.000	1	120.6390	0.000	1	120.6390	0.000	1	120.6390	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:3:1:	C[5,5a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-3:H-1:	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5,5a]HH)(C[5]C[5,5a]HN)(H)2	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	C[5](C[5,5a]C[5,5a]C[5a])(C[5]C[5]HH)(NHS)(H){1|C<3>,1|S<2>,3|H<1>}	C[5](C[5]C[5,5a]HH)(C[5]C[5,5a]HN)(H)2{1|C<3>,1|S<2>}	N(C[5]C[5,5a]C[5]H)(SC[6a]O)(H)	114.8660	0.000	1	114.8660	0.000	1	114.8660	0.000	1	115.8380	0.730	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){1|N<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{1|C<3>,1|N<2>}	N(C[5]C[5,6a]C[5]H)(SCO)(H)	116.4605	0.630	2	116.4605	0.397	2	116.1620	0.466	3	115.8380	0.730	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NHS)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(SC[6a]O)(H)	115.5650	0.000	1	115.5650	0.000	1	116.1620	0.466	3	115.8380	0.730	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[6]H)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NC[6]H)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(H)	116.8520	0.721	3	116.8520	0.520	3	116.8520	0.520	3	114.6988	18.893	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:I-1:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)(I)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HI)(NHS)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)(I){2|C<3>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	108.2390	0.000	1	108.2390	0.000	1	108.2390	0.000	1	114.6988	18.893	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:4:3:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:S-3:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(NCS)(H){1|N<3>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(H)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(CH3)(SCO)	113.2350	0.000	1	113.2350	0.000	1	113.2350	0.000	1	113.2350	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:1:1:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:F-1:H-1:	C[5]-4:S-4:S-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(NSS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(F)(H)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]FH)(NSS)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(F)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)2	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	116.5050	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H)	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(CC[5a]CH)(H)	117.9230	0.000	1	117.9230	0.000	1	115.3007	12.916	3	115.3007	12.916	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H)	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCH)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OH)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(CC[6a]CH)(H)	113.9895	3.939	2	113.9895	15.518	2	115.3007	12.916	3	115.3007	12.916	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:2:1:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:P-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OC)(H)	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HO)(NCP)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(OC)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(PC[6a]BC)(CH3)	115.2960	0.000	1	115.2960	0.000	1	115.2960	0.000	1	115.2960	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:3:1:	4:3:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:S-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H)	N(C[5]C[5,6a]C[5]H)(SCO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[5,6a]HN)(C[5]C[5,6a]HO)(CC[6a]O)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(SCO)(H)	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:3:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C[6a]-3:H-1:	C[5]-4:C-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(C[6a]C[6a]2)(H)	N(C[5]C[5,6a]C[5]H)(CC3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(NCH)(H){3|H<1>,4|C<3>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(C[6a]C[6a]2)(H){2|H<1>,4|C<3>}	N(C[5]C[5,6a]C[5]H)(CC3)(H)	117.3705	4.632	2	117.3705	21.458	2	117.3705	21.458	2	117.3705	21.458	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:3:1:	4:4:4:	N[5,5a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(NCC)(H)	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]HN)(COO)(H)	N(C[5]N[5,5a]C[5]H)(CH3)2	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5]C[5]CH)(NCC)(H){1|H<1>,4|C<3>}	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]HN)(COO)(H){4|C<3>}	N(C[5]N[5,5a]C[5]H)(CH3)2	118.5740	0.000	1	118.5740	0.000	1	118.5740	0.000	1	118.5740	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:3:3:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2	N(C[5]C[5,6a]C[5]H)(CCCH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(CCCH)2	112.5350	0.000	1	112.5350	0.000	1	112.4950	0.003	2	112.4950	0.003	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:3:3:	4:4:4:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:C-3:	C[5]-4:C-4:C-4:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(NCC)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(COO)2{2|C<3>}	N(C[5]C[5,6a]C[5]H)(CC[6a]HH)2	112.4550	0.000	1	112.4550	0.000	1	112.4950	0.003	2	112.4950	0.003	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:1:	4:4:4:1:	4:4:1:	C[5,6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(CH3)(H)	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(NHS)(H){2|C<3>,3|H<1>}	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HN)(CH3)(H){2|C<3>}	N(C[5]C[5,6a]C[5]H)(SC[6a]OO)(H)	113.5610	0.000	1	113.5610	0.000	1	113.5610	0.000	1	113.5610	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:2:3:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:O[5]-2:C-3:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]O)(O[5]C[5,6a])(COO){1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	107.3610	0.000	1	107.3610	0.000	1	107.3610	0.000	1	107.3610	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:3:	4:3:2:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-3:S[5]-2:C-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]S[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]N[5]O)(S[5]C[5])(CH3){1|N<3>,1|O<1>,1|S<1>,3|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	108.0730	0.000	1	108.0730	0.000	1	108.0730	0.000	1	108.0730	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:3:	4:4:1:1:	4:4:1:	C[6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]N)(NCH)	C[5](C[5]C[6a]C[5]N)(C[5]N[5]HH)(H)2	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]N[5]N)(NCH){1|C<4>,2|C<3>,4|H<1>}	C[5](C[5]C[6a]C[5]N)(C[5]N[5]HH)(H)2{1|C<4>,1|N<2>,2|C<3>}	N(C[5]C[6a]C[5]2)(CC[6a]HH)(H)	111.4950	0.000	1	111.4950	0.000	1	111.4950	0.000	1	111.4950	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:3:3:	4:4:2:4:	4:3:1:	C[5,6a]-3:C[5]-4:C[5]-3:N-3:	C[5]-4:C[5]-4:O[5]-2:C-4:	C[5]-4:C-3:H-1:	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH)	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]HO)(O[5]C[5,6a])(CHHO)	N(C[5]C[5,6a]C[5]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5]C)(C[5]N[5]O)(NCH){1|C<4>,1|O<2>,2|H<1>,4|C<3>}	C[5](C[5]C[5,6a]C[5]N)(C[5]C[5,6a]HO)(O[5]C[5,6a])(CHHO){1|N<3>,1|O<1>,4|C<3>}	N(C[5]C[5,6a]C[5]2)(COO)(H)	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	109.0380	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	3:4:4:3:	4:4:1:1:	4:4:1:	C[5a]-3:C[5]-4:C[5]-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH)	C[5](C[5]C[5a]C[5]N)(C[5]C[5]HH)(H)2	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	C[5](C[5a]N[5a]2)(C[5]C[5]HH)2(NCH){1|C<4>,2|N<2>,4|H<1>}	C[5](C[5]C[5a]C[5]N)(C[5]C[5]HH)(H)2{1|N<2>,1|N<3>,4|H<1>}	N(C[5]C[5a]C[5]2)(CC[6a]HH)(H)	112.5317	3.873	6	112.5317	14.998	6	112.5317	14.998	6	112.5317	14.998	6	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:2:3:1:	3:4:3:4:	4:4:4:	C[5]-4:O[5]-2:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C-4:C-4:	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(NCC)(H)	C[5](C[6a]C[6a]2)(C[5]O[5]HN)(C[5]C[5]H)(CF3)	N(C[5]C[5]O[5]H)(CH3)2	C[5](C[5]C[6a]C[5]C)(O[5]C[5])(NCC)(H){1|H<1>,3|C<3>}	C[5](C[6a]C[6a]2)(C[5]O[5]HN)(C[5]C[5]H)(CF3){2|H<1>,3|C<3>}	N(C[5]C[5]O[5]H)(CH3)2	116.8490	0.000	1	116.8490	0.000	1	116.8490	0.000	1	116.8490	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:4:1:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]O[5]HN)(H)2{2|H<1>}	N(C[5]C[5]O[5]H)(SC[6a]OO)(H)	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	110.3370	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:4:2:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(CCHH)(OC)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]HN)(H)2{1|C<3>,1|C<4>}	N(C[5]C[5]O[5]H)(CCHH)(OC)	112.7860	0.000	1	112.7860	0.000	1	113.0675	0.158	2	113.0675	0.158	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:2:3:1:	4:4:1:1:	4:4:2:	C[5]-4:O[5]-2:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H)	C[5](C[5]C[5,5]HH)(C[5]O[5]HN)(H)2	N(C[5]C[5]O[5]H)(CCHH)(OH)	C[5](C[5]C[5]HH)(O[5]C[5,5])(NCO)(H){1|C<3>,1|C<4>,2|H<1>}	C[5](C[5]C[5,5]HH)(C[5]O[5]HN)(H)2{1|C<3>,1|C<4>}	N(C[5]C[5]O[5]H)(CCHH)(OH)	113.3490	0.000	1	113.3490	0.000	1	113.0675	0.158	2	113.0675	0.158	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	3:3:4:4:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-4:C-4:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(CH3)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]C[5a]C)(C[5]C[5,6a]O)(NHS)(H){4|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(CH3){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	117.4590	0.000	1	117.4590	0.000	1	117.4590	0.000	1	117.4590	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:3:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,6a]-3:C[5]-4:C-3:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCH)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCH)(H){1|H<1>,1|O<1>,2|C<3>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	118.0290	0.000	1	118.0290	0.000	1	118.0290	0.000	1	116.7175	3.440	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:3:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-4:N[5]-3:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(NHS)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[6a]N[5]H)(C[5]N[5]C)(NHS)(H){1|C<4>,2|C<3>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(N[5]N[5]C)(H){1|Br<1>,1|C<4>,1|H<1>,2|C<3>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	115.4060	0.000	1	115.4060	0.000	1	115.4060	0.000	1	116.7175	3.440	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:4:1:	4:1:1:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(NHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]HH)(H)	N(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(NHH)(H){2|C<3>,3|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]N[5]HH)(H){1|O<1>,2|C<3>,3|H<1>}	N(C[5]C[5]2H)(H)2	114.1270	0.000	1	114.1270	0.000	1	114.1270	0.000	1	114.1270	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:4:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCCH)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]O)(NHS)(H){2|C<3>}	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCCH)(H){1|H<1>,1|O<1>,2|C<3>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	114.5940	0.000	1	114.5940	0.000	1	114.5940	0.000	1	114.5940	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	3:4:4:1:	4:4:2:	C[5]-4:C[5]-3:N-3:H-1:	C[6a]-3:C[5]-4:C[5]-4:H-1:	C[5]-4:C-4:O-2:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCO)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]HO)(H)	N(C[5]C[5]2H)(CC[6a]HH)(OC)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(NCO)(H){1|O<2>,2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]HN)(C[5]C[5]HO)(H){2|C<3>,4|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(OC)	117.1375	1.102	2	117.1375	1.215	2	117.1375	1.215	2	117.1375	1.215	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:2:2:1:	4:4:4:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(OC[6])(H)	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]O[5]HO)(C[5]C[5]C)(NCC)(H){1|O<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(OC[6])(H){1|C<3>,1|O<1>}	N(C[5]C[5]2H)(CC[6a]HH)2	112.8635	3.064	2	112.8635	9.387	2	112.8635	9.387	2	112.8635	9.387	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:3:1:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2	N(C[5]C[5]2H)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(NCH)(H){1|C<3>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2{1|C<3>,1|O<1>}	N(C[5]C[5]2H)(CC[5a]HH)(H)	121.5230	0.000	1	121.5230	0.000	1	121.5230	0.000	1	121.5230	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	3:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]O)(NC[6a]H)(H)	C[5](C[5]C[5]HN)(C[5]O[5]CH)(H)2	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(NC[6a]H)(H){1|C<4>,1|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]CH)(H)2{1|O<1>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:3:1:	C[5]-4:N[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HN)(H)2	N(C[5]C[5]N[5]H)(C[6a]N[6a]2)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(NC[6a]H)(H){1|O<1>,2|H<1>}	C[5](C[5]C[5]HH)(C[5]N[5]HN)(H)2{1|C<4>,1|O<1>}	N(C[5]C[5]N[5]H)(C[6a]N[6a]2)(H)	111.2770	0.000	1	111.2770	0.000	1	111.2770	0.000	1	111.2770	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5,5]-4:C[5]-4:H-1:I-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NHS)(H)	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)(I)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5,5]HI)(C[5]N[5,5]O)(NHS)(H){1|H<1>,2|C<4>}	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HN)(H)(I){1|O<1>,2|C<4>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	112.1510	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	C[5](C[5]C[5]HH)(C[5]C[5]H)(NCS)(H){3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(CCCH)	112.8230	0.000	1	112.8230	0.000	1	112.8230	0.000	1	112.8230	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:2:1:	4:4:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HO)(C[5]C[5]H)(NHS)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(OC)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HO)(C[5]C[5]H)(NHS)(H){1|O<2>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]HO)(OC)(H){2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	113.2000	0.000	1	113.2000	0.000	1	113.2000	0.000	1	113.2000	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:3:1:	3:4:4:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[6]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:C-4:	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H)	C[5](C[5]C[5]HN)(C[6]C[6]2H)(C[5]C[5]O)(H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[6]C[6]2H)(C[5]C[5]O)(H){2|H<1>,2|N<3>,2|O<1>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	117.2980	0.000	1	117.2320	0.009	2	117.2320	0.009	2	117.2320	0.009	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:3:1:	3:4:4:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[6]-4:C[5]-3:H-1:	C[6a]-3:C[5]-4:C-4:	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H)	C[5](C[5]C[5]HN)(C[6]C[6]2H)(C[5]C[5]O)(H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	C[5](C[5]C[5]C[6]H)(C[5]C[5]H)(NC[6a]C)(H){1|O<1>,2|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[6]C[6]2H)(C[5]C[5]O)(H){2|H<1>,2|O<1>,2|O<2>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)	117.1660	0.000	1	117.2320	0.009	2	117.2320	0.009	2	117.2320	0.009	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:1:	4:4:4:4:	4:3:1:	C[5]-4:C[5]-3:N-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-3:H-1:	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]HH)(CH3)2	N(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]O[5]O)(NCH)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]HH)(CH3)2{1|O<1>}	N(C[5]C[5]2H)(COO)(H)	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	117.4200	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:3:	4:2:4:2:	3:4:1:	C[5]-4:C[5]-3:N-3:C-3:	C[5]-4:O[5]-2:C-4:O-2:	N[5a]-3:C[5]-4:H-1:	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO)	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(OH)	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	C[5](C[5]O[5]CO)(C[5]C[5]C)(NN[5a]H)(CCO){1|C<4>}	C[5](C[5]C[5]CN)(O[5]C[5])(CH3)(OH){1|C<3>,1|C<4>}	N(N[5a]C[5a]N[5a])(C[5]C[5]2C)(H)	115.1260	0.000	1	115.1260	0.000	1	115.1260	0.000	1	115.1260	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:3:	4:3:4:1:	4:3:1:	C[5]-4:C[5]-3:C[6a]-3:N-3:	C[5]-4:C[6]-3:N[5]-4:H-1:	C[5]-4:N-3:H-1:	C[5](C[5]C[6]N[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)(NHN)	C[5](C[5]C[6a]C[5]N)(C[6]C[6]N[6])(N[5]N[5]NiH)(H)	N(C[5]C[6a]C[5]2)(NNiC)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[6a]N[5])(C[6a]C[6a]2)(NHN){1|Ni<6>,1|N<3>,3|H<1>,5|C<3>}	C[5](C[5]C[6a]C[5]N)(C[6]C[6]N[6])(N[5]N[5]NiH)(H){1|H<1>,5|C<3>}	N(C[5]C[6a]C[5]2)(NNiC)(H)	111.7900	0.953	2	111.7900	0.909	2	111.7900	0.909	2	111.7900	0.909	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:3:3:	4:4:1:1:	4:3:3:	C[5]-4:C[5]-3:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:N-3:	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)(NCN)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(COO)(NCH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCH)(NCN){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|O<1>,2|H<1>}	N(C[5]C[5]2C)(COO)(NCH)	115.5830	0.000	1	115.5830	0.000	1	115.5830	0.000	1	115.5830	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:3:4:3:	4:3:4:1:	4:4:1:	C[5]-4:C[5]-3:C-4:N-3:	C[5]-4:C[6a]-3:C[5]-4:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH)	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CN)(H)	N(C[5]C[5]2C)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CH3)(NCH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	C[5](C[5]C[6a]C[5]H)(C[6a]C[6a]2)(C[5]C[5]CN)(H){1|C<4>,1|O<1>,1|O<2>,2|H<1>,4|C<3>}	N(C[5]C[5]2C)(CCHH)(H)	108.9900	0.000	1	108.9900	0.000	1	108.9900	0.000	1	108.9900	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	N[5a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(NHH)(H)	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(O[5]C[5])(H)	N(C[5]C[5]2H)(H)2	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(NHH)(H){2|C<3>,2|H<1>}	C[5](N[5a]C[5a,6a]C[5a])(C[5]C[5]HN)(O[5]C[5])(H){1|C<3>,1|O<2>,2|N<2>,4|H<1>}	N(C[5]C[5]2H)(H)2	111.0840	0.000	1	111.0840	0.000	1	111.0840	0.000	1	109.7380	2.389	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	3:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	N[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(NHH)(H)	C[5](N[6a]C[6a]2)(C[5]C[5]HN)(O[5]C[5])(H)	N(C[5]C[5]2H)(H)2	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(NHH)(H){2|C<3>,2|H<1>}	C[5](N[6a]C[6a]2)(C[5]C[5]HN)(O[5]C[5])(H){1|C<3>,1|N<3>,1|O<1>,1|O<2>,4|H<1>}	N(C[5]C[5]2H)(H)2	109.0650	1.435	2	109.0650	2.060	2	109.0650	2.060	2	109.7380	2.389	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(S[5]C[5])(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H){2|H<1>}	C[5](C[5]C[5]HN)(S[5]C[5])(H)2{1|N<3>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	109.3477	0.675	4	109.3477	0.456	4	109.3477	0.456	4	109.3477	0.456	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:2:1:	4:4:1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:O-2:H-1:	C[5]-4:C-4:H-1:	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(NCH)(H)	C[5](C[5]C[3,5]HN)(O[5]C[3,5])(OC)(H)	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(NCH)(H){3|H<1>}	C[5](C[5]C[3,5]HN)(O[5]C[3,5])(OC)(H){1|C<4>,1|H<1>,1|S<4>}	N(C[5]C[3,5]C[5]H)(CC[6a]HH)(H)	117.3290	0.000	1	117.3290	0.000	1	117.3290	0.000	1	117.3290	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){2|H<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){4|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	111.1020	0.000	1	111.1020	0.000	1	113.1650	15.399	4	113.1650	15.399	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|C<3>,1|H<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){1|C<3>,3|H<1>}	N(C[5]C[5]2H)(SO3)(H)	116.4495	0.250	2	116.4495	0.062	2	113.1650	15.399	4	113.1650	15.399	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H)	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	C[5](C[5]C[5]HN)(O[5]C[5])(CHHO)(H){1|N<3>,3|H<1>}	N(C[5]C[5]2H)(SO3)(H)	108.6590	0.000	1	108.6590	0.000	1	113.1650	15.399	4	113.1650	15.399	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:2:4:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H)	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H){1|O<1>}	C[5](C[5]C[5]HN)(O[5]C[5])(CCHO)(H){1|O<1>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	109.3220	0.000	1	109.3220	0.000	1	109.3220	0.000	1	109.3220	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:S-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(N[5]C[5]S)(H)2	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]S)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(SCO)(H)	110.5850	0.000	1	110.5850	0.000	1	110.5850	0.000	1	110.5850	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2	N(C[5]C[5]2H)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(H)2{1|C<4>,2|H<1>}	N(C[5]C[5]2H)(CCCH)(H)	115.2620	0.000	1	115.2620	0.000	1	115.2620	0.000	1	113.8125	4.202	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|C<4>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	112.3630	0.000	1	112.3630	0.000	1	112.3630	0.000	1	113.8125	4.202	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H)	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NCC)(H){1|O<1>}	C[5](C[5]C[5]HN)(C[5]O[5]O)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	119.9540	0.000	1	119.9540	0.000	1	119.9540	0.000	1	118.6923	2.028	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(H)2{1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	118.1120	0.000	1	118.1120	0.000	1	118.2717	1.981	3	118.6923	2.028	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C[5](C[5]C[5]HN)(N[5]C[5]H)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]HN)(N[5]C[5]H)(H)2{1|C<4>,1|H<1>,1|O<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	118.3515	1.981	2	118.3515	3.923	2	118.2717	1.981	3	118.6923	2.028	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(N[5]C[5]H)(CHHO)(H)	N(C[5]C[5]2H)(CCCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(NCH)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]HN)(N[5]C[5]H)(CHHO)(H){1|O<1>,2|H<1>}	N(C[5]C[5]2H)(CCCH)(H)	109.3700	0.000	1	109.3700	0.000	1	112.1870	15.871	2	112.1870	15.871	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(N[5]C[5]C)(CF3)(H)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]HN)(N[5]C[5]C)(CF3)(H){1|O<2>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(H)	115.0040	0.000	1	115.0040	0.000	1	112.1870	15.871	2	112.1870	15.871	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|C<4>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	111.2280	0.000	1	112.2340	1.806	3	112.2340	1.806	3	112.2340	1.806	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H)	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NCC)(H){1|H<1>,1|O<1>}	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){3|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	112.7370	1.447	2	112.2340	1.806	3	112.2340	1.806	3	112.2340	1.806	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:3:4:4:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[5]-4:C[6]-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H)	C[5](C[5]C[5]HN)(N[5]C[5]O)(CH3)2	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]HN)(N[5]C[5]O)(CH3)2{2|C<4>,2|H<1>}	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	111.7070	0.000	1	111.7070	0.000	1	111.7070	0.000	1	111.7070	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)2(NHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)2(NHH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(H)2	115.3490	2.420	2	115.3490	5.855	2	115.3490	5.855	2	115.3490	5.855	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6a]-3:H-1:	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]HH)(NC[6a]H)(H)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2	N(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[3,5]C[3,5]C[6a]C[3])(C[5]C[5]HH)(NC[6a]H)(H){3|H<1>,4|C<3>}	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2{1|C<3>,1|C<4>,1|H<1>}	N(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)	112.2690	0.000	1	112.2690	0.000	1	112.2690	0.000	1	117.2815	50.250	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,3|H<1>}	N(C[5]C[5]2H)(SCO)(H)	122.2940	0.000	1	122.2940	0.000	1	122.2940	0.000	1	117.2815	50.250	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NHS)(H){1|C<4>,2|H<1>}	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2{1|C<4>,1|H<1>,1|O<2>}	N(C[5]C[3,5]C[5]H)(SC[6a]OO)(H)	111.3912	2.279	4	111.3912	5.196	4	111.3912	5.196	4	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(Br)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(Br)(H){4|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	107.1630	0.000	1	107.1630	0.000	1	109.9725	15.787	2	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:Br-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(Br)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]HO)(Br)(H){1|O<2>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	112.7820	0.000	1	112.7820	0.000	1	109.9725	15.787	2	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|N<3>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(H)	115.0455	3.815	6	115.0455	14.558	6	115.0436	12.132	7	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|O<2>,3|H<1>}	N(C[5]C[5]2H)(CCHH)(H)	115.0320	0.000	1	115.0320	0.000	1	115.0436	12.132	7	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C[6]-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H)	C[5](C[5]C[5]HN)(C[5]N[5]CC)(H)2	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CC)(NC[6]H)(H){1|O<1>,2|C<4>}	C[5](C[5]C[5]HN)(C[5]N[5]CC)(H)2{1|O<1>,2|C<4>}	N(C[5]C[5]2H)(C[6]C[6]2H)(H)	117.2610	0.000	1	117.2610	0.000	1	117.2610	0.000	1	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:P-4:H-1:	C[5](C[5]C[5]HH)2(NHP)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(PNNO)(H)	C[5](C[5]C[5]HH)2(NHP)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(PNNO)(H)	113.6142	0.751	4	113.6142	0.565	4	113.6142	0.565	4	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|Br<1>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	110.8210	0.000	1	110.8210	0.000	1	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{2|C<4>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	114.6030	0.000	1	114.6030	0.000	1	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]HH)(NHS)(H){1|H<1>,2|C<4>}	C[5](C[5]C[5]N[5]H)(C[5]C[5]HN)(H)2{1|O<2>,2|C<4>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	110.0870	0.000	1	110.0870	0.000	1	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]HH)(H)2{1|C<4>,1|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	111.3240	0.000	1	111.3240	0.000	1	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|C<3>,1|H<1>}	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HN)(H)2{1|C<4>,1|H<1>,2|C<3>}	N(C[5]C[5]2H)(SO3)(H)	110.2010	1.510	2	110.2010	2.281	2	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SO3)(H)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(NHS)(H){1|H<1>,1|N<3>}	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HN)(H)2{1|C<4>,1|H<1>,2|C<3>}	N(C[5]C[5]2H)(SO3)(H)	118.3200	0.000	1	118.3200	0.000	1	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)2(NHS)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H){1|H<1>,3|C<4>}	C[5](C[5]C[5]CC)(C[5]C[5]HN)(H)2{1|C<4>,3|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	109.5560	0.000	1	109.5560	0.000	1	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)2(NHS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H){1|H<1>,3|C<4>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(H)2{2|C<4>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	118.7980	0.000	1	118.7980	0.000	1	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)2(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(SC[5]OO)(H)	C[5](C[5]C[5]HH)2(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(SC[5]OO)(H)	110.5885	1.624	2	110.5885	2.638	2	112.2807	11.892	11	113.0214	11.001	29	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:S-3:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CCHH)(SCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{2|C<4>,2|H<1>}	N(C[5]C[5]2H)(CCHH)(SCO)	117.1990	0.000	1	117.1990	0.000	1	117.1990	0.000	1	117.1990	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H)	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H){3|H<1>}	C[5](C[5]C[3,5]HH)(C[5]C[3,5]HN)(H)2{1|O<2>,2|H<1>}	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	119.1933	1.293	3	119.1933	1.673	3	119.4087	1.301	4	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H)	C[5](C[5]C[3,5]HN)(C[5]C[3,5]HO)(H)2	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	C[5](C[3,5]C[3,5]O[3]H)(C[5]C[5]HH)(NCC)(H){1|O<2>,2|H<1>}	C[5](C[5]C[3,5]HN)(C[5]C[3,5]HO)(H)2{1|O<2>,2|H<1>}	N(C[5]C[3,5]C[5]H)(CC[6a]HH)2	120.0550	0.000	1	120.0550	0.000	1	119.4087	1.301	4	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{2|C<3>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	117.8177	0.956	3	118.1675	1.098	4	116.3671	9.198	16	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,1|C<4>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	119.2170	0.000	1	118.1675	1.098	4	116.3671	9.198	16	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H){1|C<3>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|C<3>,1|O<2>,2|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)2	111.5390	0.000	1	113.9880	11.995	2	116.3671	9.198	16	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{2|H<1>,2|O<2>}	N(C[5]C[5]2H)(CC[6a]HH)2	116.4370	0.000	1	113.9880	11.995	2	116.3671	9.198	16	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C[5](C[5]C[5]HH)2(NCC)(H){1|S<4>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{1|S<4>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	114.0370	0.000	1	114.0370	0.000	1	116.3671	9.198	16	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2	N(C[5]C[5]2H)(CHHS)2	C[5](C[5]C[5]HH)2(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(H)2{4|H<1>}	N(C[5]C[5]2H)(CHHS)2	116.7249	3.445	8	116.7249	11.870	8	116.3671	9.198	16	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)2(NCC)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HS)(H)2	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	C[5](C[5]C[5]HH)2(NCC)(H){1|S<4>,3|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]HS)(H)2{4|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(CC[4]HH)	113.3920	0.000	1	113.3920	0.000	1	116.3671	9.198	16	116.9754	9.025	20	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	3:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5,5]-4:C[5]-4:N-2:H-1:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NN)(H)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<2>,1|O<2>,2|C<4>}	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NN)(H){1|C<3>,1|H<1>,3|C<4>,3|O<2>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	110.0740	0.000	1	110.0740	0.000	1	110.0740	0.000	1	110.0740	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(NHH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]HH)(OH)(H)	N(C[5]C[5]2H)(H)2	C[5](C[5]N[5a]O[5]H)(C[5]C[5]HO)(NHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]HH)(OH)(H){1|H<1>,1|N<3>}	N(C[5]C[5]2H)(H)2	107.4990	0.000	1	107.4990	0.000	1	109.2403	2.487	3	109.2403	2.487	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:1:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(NHH)(H)	C[5](C[5]C[5]HN)(C[5]O[5]HH)(OH)(H)	N(C[5]C[5]2H)(H)2	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HO)(NHH)(H){2|C<3>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]O[5]HH)(OH)(H){1|H<1>,1|N<3>}	N(C[5]C[5]2H)(H)2	110.1110	0.652	2	110.1110	0.425	2	109.2403	2.487	3	109.2403	2.487	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(OH)(H)	N(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(OH)(H){4|H<1>}	N(C[5]C[5]2H)(CCHH)(H)	111.1890	0.000	1	111.1890	0.000	1	114.7715	25.669	2	113.9810	14.709	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H)	C[5](C[5]C[5]HN)(C[5]N[5]HH)(OC[6a])(H)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]CH)(NCH)(H){1|C<4>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]N[5]HH)(OC[6a])(H){1|H<1>,2|C<4>}	N(C[5]C[5]2H)(CC[6a]HH)(H)	118.3540	0.000	1	118.3540	0.000	1	114.7715	25.669	2	113.9810	14.709	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(OH)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]BrH)(C[5]C[5]HO)(NHS)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(OH)(H){1|Br<1>,1|O<2>,2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	112.4000	0.000	1	112.4000	0.000	1	112.4000	0.000	1	113.9810	14.709	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H)	C[5](C[5]C[5]HN)(C[5]C[5]HO)(OS)(H)	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H){1|O<2>,3|H<1>}	C[5](C[5]C[5]HN)(C[5]C[5]HO)(OS)(H){4|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)2	113.9680	0.000	1	113.9680	0.000	1	114.9390	1.886	2	114.9390	1.886	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:2:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:O-2:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(OH)(H)	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(NCC)(H){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(OH)(H){2|C<3>,4|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)2	115.9100	0.000	1	115.9100	0.000	1	114.9390	1.886	2	114.9390	1.886	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:H-1:H-1:	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	N(C[5]C[5,5]C[5]H)(H)2	C[5](C[5,5]C[5]2N[5])(C[5]C[5]HN)(NHH)(H){1|C<3>,2|H<1>,3|C<4>,3|O<2>}	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<3>,1|O<2>,2|C<4>}	N(C[5]C[5,5]C[5]H)(H)2	115.3810	0.000	1	115.3810	0.000	1	115.3810	0.000	1	113.1830	2.824	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:1:1:	C[5,6]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:H-1:H-1:	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(NHH)(H)	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HN)(CCH)(H)	N(C[5]C[5,6]C[5]H)(H)2	C[5](C[5,6]C[6,6a]C[5,6]H)(C[5]C[5]CH)(NHH)(H){2|H<1>,4|C<3>}	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HN)(CCH)(H){1|H<1>,3|C<3>}	N(C[5]C[5,6]C[5]H)(H)2	112.4503	1.007	3	112.4503	1.015	3	112.4503	1.015	3	113.1830	2.824	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:S-3:H-1:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHN)(H)	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CHN)(H){4|H<1>}	N(C[5]C[5]2H)(SCO)(H)	106.0090	0.000	1	106.0090	0.000	1	106.4855	0.454	2	106.4855	0.454	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:3:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:S-3:H-1:	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(C[5]N[5]HH)(CSnC)(H)	N(C[5]C[5]2H)(SCO)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(NHS)(H){1|S<4>,2|H<1>}	C[5](C[5]C[5]HN)(C[5]N[5]HH)(CSnC)(H){1|S<4>,2|H<1>}	N(C[5]C[5]2H)(SCO)(H)	106.9620	0.000	1	106.9620	0.000	1	106.4855	0.454	2	106.4855	0.454	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H)	N(C[5]C[5]2H)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(NCH)(H){4|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)(H)	112.4362	2.878	6	112.4362	8.285	6	112.4362	8.285	6	111.7917	5.926	10	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H)	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H){2|H<1>}	C[5](C[5]C[5]HN)(C[5]S[5]HH)(NHS)(H){2|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	110.8250	1.376	4	110.8250	1.893	4	110.8250	1.893	4	111.7917	5.926	10	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<4>,3|H<1>}	C[5](C[5]C[5]CH)(C[5]C[5]HN)(COO)(H){4|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	110.3770	0.000	1	110.3770	0.000	1	116.5516	21.971	7	116.5516	21.971	7	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(NCC)(H){1|C<3>,3|H<1>}	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HN)(COO)(H){2|C<3>,4|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	113.7800	0.360	3	113.7800	0.130	3	116.5516	21.971	7	116.5516	21.971	7	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){1|C<4>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	121.4810	0.000	1	121.4810	0.000	1	116.5516	21.971	7	116.5516	21.971	7	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:3:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-3:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H)	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(COO)(H){1|C<4>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)2	121.3315	0.634	2	121.3315	0.402	2	116.5516	21.971	7	116.5516	21.971	7	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:2:1:	P[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:N-2:H-1:	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H)	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H)	N(C[5]C[5]P[5]H)(NC)(H)	C[5](P[5]C[6a]Se[5]Se)(C[5]C[5]CH)(NHN)(H){1|H<1>,3|C<3>}	C[5](C[5]C[6a]Se[5]H)(C[5]P[5]HN)(CH3)(H){1|Se<1>,3|C<3>}	N(C[5]C[5]P[5]H)(NC)(H)	111.9290	0.000	1	111.9290	0.000	1	111.9290	0.000	1	111.9290	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:4:1:	C[3,5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:S-4:H-1:	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H)	C[5](C[5]C[3,5,6]HO)(C[5]C[3,5]HN)(CH3)(H)	N(C[5]C[3,5]C[5]H)(SO3)(H)	C[5](C[3,5]C[3,5,6]C[3,6]C)(C[5]C[5]CH)(NHS)(H){1|O<2>,2|C<3>,2|H<1>}	C[5](C[5]C[3,5,6]HO)(C[5]C[3,5]HN)(CH3)(H){1|C<3>,2|C<4>}	N(C[5]C[3,5]C[5]H)(SO3)(H)	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H){1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]CH)(CC[6a]HH)	114.6190	0.000	1	114.6190	0.000	1	115.5007	0.604	3	115.5007	0.604	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:1:	4:4:4:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CH)2(NCC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H)	N(C[5]C[5]2H)(CC[6a]HH)2	C[5](C[5]C[5]CH)2(NCC)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)(H){1|C<3>,3|H<1>}	N(C[5]C[5]2H)(CC[6a]HH)2	115.9415	0.203	2	115.9415	0.041	2	115.5007	0.604	3	115.5007	0.604	3	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:2:	3:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[5]-4:H-1:	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H)	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH)	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	C[5](C[5]C[5,5]HN)(C[5]C[5]CO)(NC[6a]H)(H){1|N<2>,1|O<2>,2|C<4>}	C[5](C[5]C[5,5]CO)(C[5]C[5]HN)(CHHO)(OH){1|C<4>,1|H<1>,2|N<2>}	N(C[6a]C[6a]2)(C[5]C[5]2H)(H)	117.0680	0.000	1	117.0680	0.000	1	117.0680	0.000	1	117.0680	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:4:	4:4:1:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2	N(C[5]C[5]2H)(SC[6a]OO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NHS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CH3)2{4|H<1>}	N(C[5]C[5]2H)(SC[6a]OO)(H)	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:1:	4:4:4:4:	4:4:3:	C[5]-4:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:S-3:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH)	N(C[5]C[5]2H)(CCHH)(SCO)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(NCS)(H){4|H<1>}	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH){4|H<1>}	N(C[5]C[5]2H)(CCHH)(SCO)	113.9710	0.000	1	113.9710	0.000	1	113.9710	0.000	1	113.9710	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:3:	3:4:2:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[6a]-3:C[5]-4:O[5]-2:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H)	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C[5](C[6a]C[6a]2)(C[5]C[5]CN)(O[5]C[5])(H){2|C<3>,6|H<1>}	N(C[5]C[5]2C)(COO)(H)	108.3635	1.087	2	108.3635	1.181	2	108.3635	1.181	2	108.3635	1.181	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:1:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:H-1:H-1:	C[5](C[5]C[5]HH)2(CNO)(NHH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)2(CNO)(NHH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{4|H<1>}	N(C[5]C[5]2C)(H)2	107.6362	8.645	4	107.6362	74.743	4	107.6362	74.743	4	107.6362	74.743	4	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:3:3:	4:4:1:1:	4:3:1:	C[5]-4:C[5]-4:C-3:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-3:H-1:	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH)	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2	N(C[5]C[5]2C)(COO)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]HH)(CNO)(NCH){2|C<3>,2|H<1>}	C[5](C[5]C[5]CN)(C[5]O[5]HH)(H)2{1|C<3>,1|H<1>}	N(C[5]C[5]2C)(COO)(H)	113.2735	2.111	2	113.2735	4.455	2	113.2735	4.455	2	113.2735	4.455	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:2:1:1:	4:4:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:S[5]-2:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS)	C[5](C[5]C[5]CN)(S[5]C[5])(H)2	N(C[5]C[5]2C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS){2|H<1>}	C[5](C[5]C[5]CN)(S[5]C[5])(H)2{4|H<1>}	N(C[5]C[5]2C)(SC[6a]OO)(H)	105.1970	0.000	1	105.1970	0.000	1	105.1970	0.000	1	105.1970	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:2:1:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:O-2:H-1:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO)	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2	N(C[5]C[5,5]C[5]C)(OC)(H)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NHO){2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2{1|O<2>,2|C<3>}	N(C[5]C[5,5]C[5]C)(OC)(H)	107.5395	0.609	2	107.5395	0.371	2	107.5395	0.371	2	107.5395	0.371	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:H-1:	C[5](C[5]C[5]HH)2(CHHO)(NCH)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CC[6a]HH)(H)	C[5](C[5]C[5]HH)2(CHHO)(NCH){4|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{4|H<1>}	N(C[5]C[5]2C)(CC[6a]HH)(H)	111.1615	3.846	4	111.1615	14.790	4	111.1615	14.790	4	110.8480	11.584	5	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:1:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:S-4:H-1:	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS)	C[5](C[5]C[5]CN)(C[5]S[5]HH)(H)2	N(C[5]C[5]2C)(SC[6a]OO)(H)	C[5](C[5]C[5]HH)(C[5]S[5]HH)(CH3)(NHS){2|H<1>}	C[5](C[5]C[5]CN)(C[5]S[5]HH)(H)2{2|H<1>}	N(C[5]C[5]2C)(SC[6a]OO)(H)	109.5940	0.000	1	109.5940	0.000	1	109.5940	0.000	1	110.8480	11.584	5	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:2:	C[5,5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:O-2:	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO)	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CH3)(NCO){2|H<1>,3|C<3>}	C[5](C[5]C[5,5]CN)(C[5]N[5,5]HH)(H)2{1|O<2>,2|C<3>}	N(C[5]C[5,5]C[5]C)(CC[6a]HH)(OH)	109.8390	0.000	1	109.8390	0.000	1	109.8390	0.000	1	109.8390	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:4:	C[5,5]-4:C[5]-4:C[5]-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]H)(C[5]C[5]HH)(NCC)	C[5](C[5]C[5,5]C[5]N)(C[5]C[5,5]CH)(H)2	N(C[5]C[5,5]C[5]2)(CH3)2	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]H)(C[5]C[5]HH)(NCC){1|C<3>,3|H<1>,5|C<4>}	C[5](C[5]C[5,5]C[5]N)(C[5]C[5,5]CH)(H)2{1|Zr<12>,1|C<3>,1|H<1>,3|C<4>}	N(C[5]C[5,5]C[5]2)(CH3)2	114.8050	0.000	1	114.8050	0.000	1	114.8050	0.000	1	112.4985	10.640	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:1:1:	4:4:4:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:H-1:H-1:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HH)(H)2{1|H<1>,1|N<3>,2|C<4>}	N(C[5]C[5]2C)(CBCH)(CCCH)	110.1920	0.000	1	110.1920	0.000	1	110.1920	0.000	1	112.4985	10.640	2	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:3:1:	4:4:4:	C[5,5]-4:C[5]-4:C[5]-4:N-3:	C[5,5]-4:C[5]-4:C[5]-3:H-1:	C[5]-4:C-4:C-4:	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]H)(C[5]C[5]HH)(NCC)	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]N)(C[5]C[5]H)(H)	N(C[5]C[5,5]C[5]2)(CH3)2	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]H)(C[5]C[5]HH)(NCC){1|C<3>,3|H<1>,5|C<4>}	C[5](C[5,5]C[5,5]C[5]Zr)(C[5]C[5,5]C[5]N)(C[5]C[5]H)(H){3|H<1>,6|C<4>}	N(C[5]C[5,5]C[5]2)(CH3)2	108.9530	0.000	1	108.9530	0.000	1	108.9530	0.000	1	108.9530	0.000	1	113.4481	15.193	210	113.4661	14.198	270
474	474	956	0:SP3_SP3_SP3	C[5]	C[5]	N	4:4:4:3:	4:4:4:4:	4:4:4:	C[5]-4:C[5]-4:C-4:N-3:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-4:C-4:C-4:	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC)	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2	N(C[5]C[5]2C)(CBCH)(CCCH)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CH3)(NCC){1|N<3>,3|H<1>}	C[5](C[5]C[5]CN)(C[5]C[5]HN)(CH3)2{4|H<1>}	N(C[5]C[5]2C)(CBCH)(CCCH)	113.3950	0.000	1	113.3950	0.000	1	113.3950	0.000	1	113.3950	0.000	1	113.4481	15.193	210	113.4661	14.198	270