490	474	909	0:SP3_SP2_SP3	C	C[5,6]	S	4:2:1:1:	4:4:4:3:	3:4:	C[5,6]-4:S-2:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO)	S(C[6a]C[6a]2)(CC[5,6]HH)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]C[6a]H)(CHHS)(COO){1|C<4>,3|C<3>}	S(C[6a]C[6a]2)(CC[5,6]HH)	112.7210	0.000	1	112.7210	0.000	1	113.4740	1.134	2	113.4740	1.134	2	113.4740	1.134	2	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5,6]	S	4:2:1:1:	4:4:4:3:	3:4:	C[5,6]-4:S-2:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO)	S(C[6a]C[6a]2)(CC[5,6]HH)	C(C[5,6]C[5,5,6]C[5,6]C)(SC[6a])(H)2	C[5,6](C[5,5,6]O[5,5]O[5,6]C)(C[5,6]C[5,5,6]HH)(CHHS)(COO){1|C<3>,1|C<4>}	S(C[6a]C[6a]2)(CC[5,6]HH)	114.2270	0.000	1	114.2270	0.000	1	113.4740	1.134	2	113.4740	1.134	2	113.4740	1.134	2	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	3:2:4:1:	4:3:	C[5]-4:S-2:H-1:H-1:	N[5]-3:S[5]-2:C-4:H-1:	C-4:C-3:	C(C[5]N[5]S[5]H)(SC)(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H)	S(CC[5]HH)(CCC)	C(C[5]N[5]S[5]H)(SC)(H)2	C[5](N[5]C[5]C)(S[5]C[5])(CHHS)(H){1|C<3>,3|H<1>}	S(CC[5]HH)(CCC)	118.5110	0.000	1	118.5110	0.000	1	118.5110	0.000	1	118.5110	0.000	1	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:2:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(SC[6a])(H)2	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CHHS)(H)	S(C[6a]C[6a]N[6a])(CC[5]HH)	C(C[5]C[5]O[5]H)(SC[6a])(H)2	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CHHS)(H){1|H<1>,1|O<2>,3|C<4>}	S(C[6a]C[6a]N[6a])(CC[5]HH)	114.1735	0.371	2	114.1735	0.138	2	114.1735	0.138	2	114.1735	0.138	2	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:2:4:2:	3:4:	C[5]-4:S-2:F-1:F-1:	C[5,5,6]-4:O[5]-2:C-4:O-2:	C[6a]-3:C-4:	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CFFS)(OH)	S(C[6a]C[6a]2)(CC[5]FF)	C(C[5]C[5,5,6]O[5]O)(SC[6a])(F)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CFFS)(OH){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]FF)	109.4890	0.000	1	109.4890	0.000	1	109.4890	0.000	1	109.4890	0.000	1	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:3:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H){1|C<3>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	114.5115	0.409	2	114.8370	0.402	3	114.8370	0.402	3	114.1792	1.191	5	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:3:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CHHS)(H){1|C<4>,1|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	115.4880	0.000	1	114.8370	0.402	3	114.8370	0.402	3	114.1792	1.191	5	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:3:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:C-4:	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H)	S(C[5a]N[5a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H){4|H<1>}	S(C[5a]N[5a]2)(CC[5]HH)	112.5940	0.000	1	112.5940	0.000	1	112.5940	0.000	1	114.1792	1.191	5	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:3:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CHHS)(H){4|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	113.7910	0.000	1	113.7910	0.000	1	113.7910	0.000	1	114.1792	1.191	5	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:3:4:3:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C-4:	C(C[5]C[5]2C)(SC[6a])(H)2	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2C)(SC[6a])(H)2	C[5](C[5]C[5,6]C[6a]H)(C[5]N[5,6]O)(CHHS)(COO){1|C<2>,4|C<3>}	S(C[6a]C[6a]2)(CC[5]HH)	112.2320	0.000	1	112.2320	0.000	1	112.2320	0.000	1	112.2320	0.000	1	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:4:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHS)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]CH)(C[5]C[5,6]HH)(CHHS)(H){1|H<1>,1|O<2>,2|C<4>}	S(C[6a]C[6a]2)(CC[5]HH)	110.2120	0.000	1	110.2120	0.000	1	111.5093	6.208	3	113.1138	5.909	6	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:4:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]HH)2(CHHS)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5,6]HH)2(CHHS)(H){1|H<1>,1|O<2>,2|C<4>}	S(C[6a]C[6a]2)(CC[5]HH)	109.9340	0.000	1	109.9340	0.000	1	111.5093	6.208	3	113.1138	5.909	6	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:4:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]2H)(SC[6a])(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CHHS)(H){4|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	114.3820	0.000	1	114.3820	0.000	1	111.5093	6.208	3	113.1138	5.909	6	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:4:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C[5a]-3:C-4:	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	S(C[5a]N[5a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[5a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	S(C[5a]N[5a]2)(CC[5]HH)	115.2400	0.000	1	115.2400	0.000	1	115.2400	0.000	1	113.1138	5.909	6	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:4:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C[6]-3:C-4:	C(C[5]C[5]N[5]H)(SC[6])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	S(C[6]C[6]N[6])(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	S(C[6]C[6]N[6])(CC[5]HH)	115.2550	0.000	1	115.2550	0.000	1	115.2550	0.000	1	113.1138	5.909	6	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:4:4:1:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5]N[5]H)(SC[6a])(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHS)(H){4|H<1>}	S(C[6a]C[6a]2)(CC[5]HH)	113.6600	0.000	1	113.6600	0.000	1	113.6600	0.000	1	113.1138	5.909	6	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:1:1:	4:4:4:2:	3:4:	C[5]-4:S-2:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C-4:	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH)	S(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5,5]C[5]O)(SC[6a])(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CHHS)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	S(C[6a]C[6a]2)(CC[5]HH)	118.2970	0.000	1	118.2970	0.000	1	118.2970	0.000	1	118.2970	0.000	1	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:4:1:	2:3:4:1:	3:4:	C[5]-4:S-2:C-4:H-1:	O[5]-2:C[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C[5](O[5]C[5,5])(C[5]C[5]O)(CCHS)(H)	S(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]O[5]H)(SC[6a])(CCHH)(H)	C[5](O[5]C[5,5])(C[5]C[5]O)(CCHS)(H){2|C<4>,2|H<1>}	S(C[6a]C[6a]2)(CC[5]CH)	105.2140	0.000	1	105.2140	0.000	1	105.2140	0.000	1	105.2140	0.000	1	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:4:4:	4:3:4:1:	3:4:	C[5]-4:S-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H)	S(C[6a]C[6a]2)(CC[5]CC)	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCS)(H){4|H<1>}	S(C[6a]C[6a]2)(CC[5]CC)	103.3180	0.000	1	103.3180	0.000	1	105.7033	4.278	3	105.7033	4.278	3	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:2:4:4:	4:3:4:1:	3:4:	C[5]-4:S-2:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H)	S(C[6a]C[6a]2)(CC[5]CC)	C(C[5]C[5]N[5]H)(SC[6a])(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCS)(H){4|H<1>}	S(C[6a]C[6a]2)(CC[5]CC)	106.8960	0.147	2	106.8960	0.022	2	105.7033	4.278	3	105.7033	4.278	3	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:3:2:1:	3:4:2:1:	4:3:	C[5]-4:C[6a]-3:S-2:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C-4:C[6a]-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	C[5](C[5]N[5]O)(CC[6a]HS)(S[5]C[5])(H)	S(CC[6a]C[5]H)(C[6a]C[6a]2)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(SC[6a])(H)	C[5](C[5]N[5]O)(CC[6a]HS)(S[5]C[5])(H){1|S<1>}	S(CC[6a]C[5]H)(C[6a]C[6a]2)	107.9050	0.000	1	107.9050	0.000	1	107.9050	0.000	1	107.9050	0.000	1	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP2_SP3	C	C[5]	S	4:4:2:1:	4:4:4:1:	4:3:	C[5]-4:C-4:S-2:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C-3:	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H)	S(CC[5]CH)(CN[5]O)	C(C[5]C[5]N[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CCHS)(H){4|H<1>}	S(CC[5]CH)(CN[5]O)	112.7770	0.000	1	112.7770	0.000	1	112.7770	0.000	1	112.7770	0.000	1	112.1505	16.086	23	112.2564	14.927	25
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	3:3:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:	C(C[5]C[5]N[5]H)(SC)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CHHS)(H)	S(CC[5]HH)(CCHH)	C(C[5]C[5]N[5]H)(SC)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CHHS)(H){1|O<1>}	S(CC[5]HH)(CCHH)	117.0160	0.000	1	117.0160	0.000	1	117.0160	0.000	1	112.1090	48.157	2	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	3:3:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[6]-4:C-4:	C(C[5]N[5,5]C[5]H)(SC[6])(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CHHS)(H)	S(C[6]C[6]O[6]H)(CC[5]HH)	C(C[5]N[5,5]C[5]H)(SC[6])(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]O[5]O)(CHHS)(H){1|O<1>,1|O<2>,2|C<4>}	S(C[6]C[6]O[6]H)(CC[5]HH)	107.2020	0.000	1	107.2020	0.000	1	107.2020	0.000	1	112.1090	48.157	2	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:2:4:1:	4:1:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:H-1:	C(C[5]C[5]O[5]H)(SH)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CHHS)(H)	S(CC[5]HH)(H)	C(C[5]C[5]O[5]H)(SH)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CHHS)(H){1|N<3>,3|H<1>}	S(CC[5]HH)(H)	116.6850	0.000	1	116.6850	0.000	1	116.6850	0.000	1	116.6850	0.000	1	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:2:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[6]-4:C-4:	C(C[5]C[5,5]O[5]H)(SC[6])(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHS)(H)	S(C[6]C[6]N[6]H)(CC[5]HH)	C(C[5]C[5,5]O[5]H)(SC[6])(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHS)(H){1|C<4>,1|N<3>,1|O<2>,2|H<1>}	S(C[6]C[6]N[6]H)(CC[5]HH)	114.3745	1.173	2	114.3745	1.376	2	114.3745	1.376	2	114.2397	2.810	6	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:2:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H)	S(CC[5]HH)(CH3)	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H){1|N<3>,1|O<2>,2|H<1>}	S(CC[5]HH)(CH3)	111.5900	0.000	1	112.5235	1.743	2	114.1722	4.206	4	114.2397	2.810	6	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:2:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H)	S(CC[5]HH)(CH3)	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHS)(H){2|H<1>,2|O<2>}	S(CC[5]HH)(CH3)	113.4570	0.000	1	112.5235	1.743	2	114.1722	4.206	4	114.2397	2.810	6	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:2:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CHHS)(H)	S(CC[5]HH)(CH3)	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CHHS)(H){1|H<1>,1|O<1>}	S(CC[5]HH)(CH3)	115.8540	0.000	1	115.8540	0.000	1	114.1722	4.206	4	114.2397	2.810	6	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:2:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CHHS)(H)	S(CC[5]HH)(CCHH)	C(C[5]C[5]O[5]H)(SC)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CHHS)(H){1|O<1>}	S(CC[5]HH)(CCHH)	115.7880	0.000	1	115.7880	0.000	1	114.1722	4.206	4	114.2397	2.810	6	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:2:4:3:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5,5]-4:N[5]-2:C-4:C-3:	C-4:C-4:	C(C[5]C[5,5]N[5]C)(SC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO)	S(CC[6a]HH)(CC[5]HH)	C(C[5]C[5,5]N[5]C)(SC)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5])(CHHS)(COO){1|C<3>,1|N<3>,1|O<1>,2|H<1>}	S(CC[6a]HH)(CC[5]HH)	112.8510	0.000	1	112.8510	0.000	1	112.8510	0.000	1	112.8510	0.000	1	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:3:4:1:	4:2:	C[5]-4:S-2:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:S-2:	C(C[5]C[5]N[5]H)(SS)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHS)(H)	S(CC[5]HH)(SC)	C(C[5]C[5]N[5]H)(SS)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CHHS)(H){2|H<1>}	S(CC[5]HH)(SC)	112.6230	0.000	1	112.6230	0.000	1	112.6230	0.000	1	112.6230	0.000	1	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:2:1:1:	4:3:4:1:	4:4:	C[5]-4:S-2:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:	C(C[5]C[5]N[5]H)(SC)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]Os)(CHHS)(H)	S(CC[5]HH)(CH3)	C(C[5]C[5]N[5]H)(SC)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]Os)(CHHS)(H){1|C<3>}	S(CC[5]HH)(CH3)	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	113.3300	0.000	1	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:4:2:1:	4:2:4:1:	4:4:	C[5]-4:C-4:S-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHS)(H)	S(CC[6a]HH)(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(SC)(H)	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHS)(H){2|C<3>}	S(CC[6a]HH)(CC[5]CH)	110.8200	0.000	1	110.8200	0.000	1	110.8200	0.000	1	110.8200	0.000	1	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:4:2:1:	4:3:4:1:	4:4:	C[5]-4:C-4:S-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H)	S(CC[5]CH)(CF3)	C(C[5]C[5]N[5]H)(CH3)(SC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHS)(H){4|H<1>}	S(CC[5]CH)(CF3)	108.7810	0.000	1	108.7810	0.000	1	108.7810	0.000	1	108.7810	0.000	1	112.8703	9.370	15	112.8703	9.370	15
490	474	909	0:SP3_SP3_SP3	C	C[5]	S	4:4:4:2:	3:3:4:1:	4:2:	C[5]-4:C-4:C-4:S-2:	N[5]-3:N[5]-3:C-4:H-1:	C-4:S-2:	C(C[5]N[5]2H)(CH3)2(SS)	C[5](N[5]C[5]C)2(CCCS)(H)	S(CC[5]CC)(SC)	C(C[5]N[5]2H)(CH3)2(SS)	C[5](N[5]C[5]C)2(CCCS)(H){4|H<1>}	S(CC[5]CC)(SC)	108.3080	0.000	1	108.3080	0.000	1	108.3080	0.000	1	108.3080	0.000	1	112.8703	9.370	15	112.8703	9.370	15
490	474	921	0:SP3_SP3_SP3	C	C[5]	Se	4:2:1:1:	3:2:4:1:	3:4:	C[5]-4:Se-2:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5,6a]O[5]H)(SeC[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSeHH)(H)	Se(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5,6a]O[5]H)(SeC[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CSeHH)(H){1|H<1>,1|N<2>,2|C<3>}	Se(C[6a]C[6a]2)(CC[5]HH)	114.5905	0.269	2	114.5905	0.073	2	114.5905	0.073	2	114.5905	0.073	2	112.1774	8.136	9	112.1774	8.136	9
490	474	921	0:SP3_SP3_SP3	C	C[5]	Se	4:2:1:1:	3:3:4:1:	3:4:	C[5]-4:Se-2:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(SeC[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CSeHH)(H)	Se(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[5,6a]N[5]H)(SeC[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CSeHH)(H){1|H<1>,1|O<1>,2|C<3>}	Se(C[6a]C[6a]2)(CC[5]HH)	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	115.6430	0.000	1	112.1774	8.136	9	112.1774	8.136	9
490	474	921	0:SP3_SP3_SP3	C	C[5]	Se	4:2:1:1:	3:4:2:4:	3:4:	C[5]-4:Se-2:H-1:H-1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[6a]-3:C-4:	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH)	Se(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH){1|C<4>,1|F<1>,2|C<3>,4|H<1>}	Se(C[6a]C[6a]2)(CC[5]HH)	113.6430	0.000	1	113.7680	0.031	2	113.7680	0.031	2	113.7680	0.031	2	112.1774	8.136	9	112.1774	8.136	9
490	474	921	0:SP3_SP3_SP3	C	C[5]	Se	4:2:1:1:	3:4:2:4:	3:4:	C[5]-4:Se-2:H-1:H-1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C[6a]-3:C-4:	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH)	Se(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[6a]C[5]O[5])(SeC[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CSeHH){1|O<1>,2|C<3>,4|H<1>}	Se(C[6a]C[6a]2)(CC[5]HH)	113.8930	0.000	1	113.7680	0.031	2	113.7680	0.031	2	113.7680	0.031	2	112.1774	8.136	9	112.1774	8.136	9
490	474	921	0:SP3_SP3_SP3	C	C[5]	Se	4:2:1:1:	4:3:4:1:	3:4:	C[5]-4:Se-2:H-1:H-1:	C[4,5]-4:N[5,5]-3:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[4,5]N[5,5]H)(SeC[6a])(H)2	C[5](C[4,5]C[4,5]C[4]H)(N[5,5]C[5,5]O[5])(CSeHH)(H)	Se(C[6a]C[6a]2)(CC[5]HH)	C(C[5]C[4,5]N[5,5]H)(SeC[6a])(H)2	C[5](C[4,5]C[4,5]C[4]H)(N[5,5]C[5,5]O[5])(CSeHH)(H){1|N<3>,1|O<1>,2|C<4>,2|H<1>}	Se(C[6a]C[6a]2)(CC[5]HH)	110.1940	0.256	2	110.1940	0.066	2	110.1940	0.066	2	110.1940	0.066	2	112.1774	8.136	9	112.1774	8.136	9
490	474	921	0:SP3_SP3_SP3	C	C[5]	Se	4:2:4:1:	4:2:4:1:	3:4:	C[5]-4:Se-2:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CSeCH)(H)	Se(C[6a]C[6a]2)(CC[5]CH)	C(C[5]C[5]O[5]H)(SeC[6a])(CCHH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CSeCH)(H){1|H<1>,1|O<2>,2|C<4>}	Se(C[6a]C[6a]2)(CC[5]CH)	108.4245	0.407	2	108.4245	0.165	2	108.4245	0.165	2	108.4245	0.165	2	112.1774	8.136	9	112.1774	8.136	9
490	474	924	0:SP3_SP-NON_SP3	C	C[5,5]	Br	4:1:1:1:	4:4:4:4:	4:	C[5,5]-4:Br-1:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C-4:	C(C[5,5]C[5,5,6]2C)(Br)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3)	Br(CC[5,5]HH)	C(C[5,5]C[5,5,6]2C)(Br)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CBrHH)(CH3){1|C<4>,1|O<2>,6|H<1>}	Br(CC[5,5]HH)	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5,6]	Br	4:1:1:1:	4:4:4:1:	4:	C[5,6]-4:Br-1:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H)	Br(CC[5,6]HH)	C(C[5,6]C[5,5,6]C[5,6]H)(Br)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CBrHH)(H){1|Br<1>,1|C<4>,4|H<1>}	Br(CC[5,6]HH)	112.0635	1.073	2	112.0635	1.151	2	112.0635	1.151	2	112.0635	1.151	2	111.2397	2.611	3	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5,6]	Br	4:3:1:1:	3:4:4:2:	4:	C[5,6]-4:C[6a]-3:Br-1:H-1:	C[5,6,6a]-3:C[6]-4:C-4:O[5]-2:	C-4:	C(C[5,6]C[5,6,6a]C[6]O[5])(C[6a]C[6a]2)(Br)(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]BrH)(O[5]C[5])	Br(CC[5,6]C[6a]H)	C(C[5,6]C[5,6,6a]C[6]O[5])(C[6a]C[6a]2)(Br)(H)	C[5,6](C[5,6,6a]C[5,6a]C[6,6a])(C[6]C[6]HH)(CC[6a]BrH)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	Br(CC[5,6]C[6a]H)	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	109.5920	0.000	1	111.2397	2.611	3	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	3:4:1:1:	4:4:4:1:	4:	C[6a]-3:C[5]-4:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H)	Br(CC[6a]C[5]H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(Br)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]BrH)(H){1|O<1>,1|S<4>}	Br(CC[6a]C[5]H)	111.2150	0.000	1	111.2150	0.000	1	111.2150	0.000	1	111.2150	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:2:2:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[6a]-3:O[5]-2:O[5]-2:C-4:	C-4:	C(C[5]C[6a]O[5]2)(Br)(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CBrHH)	Br(CC[5]HH)	C(C[5]C[6a]O[5]2)(Br)(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CBrHH){1|C<4>,2|C<3>,5|H<1>}	Br(CC[5]HH)	113.4710	0.881	3	113.4710	0.776	3	113.4710	0.776	3	113.4710	0.776	3	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:2:4:2:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-3:N[5]-2:C-4:O-2:	C-4:	C(C[5]C[5]N[5]O)(Br)(H)2	C[5](C[5]S[5]O)(N[5]C[5])(CBrHH)(OH)	Br(CC[5]HH)	C(C[5]C[5]N[5]O)(Br)(H)2	C[5](C[5]S[5]O)(N[5]C[5])(CBrHH)(OH){1|C<3>}	Br(CC[5]HH)	111.1600	0.000	1	111.1600	0.000	1	111.1600	0.000	1	111.8990	1.092	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:2:4:2:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-3:S[5]-2:C-4:O-2:	C-4:	C(C[5]C[5]S[5]O)(Br)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH)	Br(CC[5]HH)	C(C[5]C[5]S[5]O)(Br)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CBrHH)(OH){1|C<3>}	Br(CC[5]HH)	112.6380	0.000	1	112.6380	0.000	1	112.6380	0.000	1	111.8990	1.092	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:3:2:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CBrHH)	Br(CC[5]HH)	C(C[5]C[6a]C[5]O[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]C)(O[5]C[5])(CBrHH){1|N<2>,2|H<1>,3|C<3>}	Br(CC[5]HH)	112.3040	0.000	1	112.3040	0.000	1	112.3040	0.000	1	112.3040	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:3:3:4:	4:	C[5]-4:Br-1:Br-1:H-1:	N[5,6]-3:C[6a]-3:C[5]-3:C-4:	C-4:	C(C[5]N[5,6]C[6a]C[5])(Br)2(H)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(CBr2H)	Br(CC[5]BrH)	C(C[5]N[5,6]C[6a]C[5])(Br)2(H)	C[5](N[5,6]C[5,6]C[6])(C[6a]C[6a]2)(C[5]N[5]N)(CBr2H){3|H<1>,4|C<3>}	Br(CC[5]BrH)	112.2355	2.941	2	112.2355	8.649	2	112.2355	8.649	2	112.2355	8.649	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:3:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CBrHH)(H){1|C<3>,1|H<1>,1|S<3>}	Br(CC[5]HH)	111.5545	0.062	2	111.5545	0.004	2	111.5545	0.004	2	111.5545	0.004	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:4:2:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[6a]-3:C[5]-4:O[5]-2:C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CBrHH)	Br(CC[5]HH)	C(C[5]C[6a]C[5]O[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(O[5]C[5])(CBrHH){1|O<1>,2|C<3>,4|H<1>}	Br(CC[5]HH)	114.1620	0.000	1	114.1620	0.000	1	114.1620	0.000	1	114.1620	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:4:3:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH)	Br(CC[5]HH)	C(C[5]C[6a]C[5]N[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	Br(CC[5]HH)	112.9040	0.000	1	112.9040	0.000	1	113.0595	0.048	2	113.0595	0.048	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:4:3:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH)	Br(CC[5]HH)	C(C[5]C[6a]C[5]N[5])(Br)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HS)(N[5]C[5]S)(CBrHH){2|C<3>,6|H<1>}	Br(CC[5]HH)	113.2150	0.000	1	113.2150	0.000	1	113.0595	0.048	2	113.0595	0.048	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:4:4:1:	4:	C[5]-4:Br-1:F-1:F-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(Br)(F)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CBrFF)(H)	Br(CC[5]FF)	C(C[5]C[5]N[5]H)(Br)(F)2	C[5](N[5]C[6a]C[5])(C[5]N[5]CH)(CBrFF)(H){2|H<1>,3|C<3>}	Br(CC[5]FF)	110.0670	0.000	1	110.0670	0.000	1	110.0670	0.000	1	108.8950	2.747	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	3:4:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C-4:	C(C[5]N[5,6]C[5]H)(Br)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CBrHH)(H)	Br(CC[5]HH)	C(C[5]N[5,6]C[5]H)(Br)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[6a]C[5]H)(CBrHH)(H){1|C<4>,2|H<1>,4|C<3>}	Br(CC[5]HH)	107.7230	0.000	1	107.7230	0.000	1	107.7230	0.000	1	108.8950	2.747	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5,5]C[6a]H)(O[5]C[5,5])(CBrHH)(H){1|C<4>,2|O<2>,3|C<3>}	Br(CC[5]HH)	111.7365	0.220	2	111.7365	0.048	2	110.7112	0.871	8	110.7531	0.778	9	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5,6]HH)(O[5]N[5,6])(CBrHH)(H){1|C<3>,1|H<1>,1|O<2>}	Br(CC[5]HH)	110.4795	1.736	2	110.4795	3.014	2	110.7112	0.871	8	110.7531	0.778	9	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CBrHH)(H){1|C<3>,1|O<1>,1|O<2>}	Br(CC[5]HH)	110.5620	0.000	1	110.5620	0.000	1	110.7112	0.871	8	110.7531	0.778	9	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(H){1|C<4>,1|H<1>,2|O<2>}	Br(CC[5]HH)	109.9570	0.000	1	109.9570	0.000	1	110.7112	0.871	8	110.7531	0.778	9	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]O[5]H)(Br)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CBrHH)(H){1|C<3>,1|S<4>}	Br(CC[5]HH)	110.3695	0.030	2	110.3695	0.001	2	110.7112	0.871	8	110.7531	0.778	9	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:Se[5]-2:C-4:H-1:	C-4:	C(C[5]Se[5]C[5]H)(Br)(H)2	C[5](C[5]C[5,6a]HH)(Se[5]C[5,6a])(CBrHH)(H)	Br(CC[5]HH)	C(C[5]Se[5]C[5]H)(Br)(H)2	C[5](C[5]C[5,6a]HH)(Se[5]C[5,6a])(CBrHH)(H){2|C<3>}	Br(CC[5]HH)	111.0880	0.000	1	111.0880	0.000	1	111.0880	0.000	1	110.7531	0.778	9	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:2:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:	C(C[5]C[5]O[5]O)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(OC)	Br(CC[5]HH)	C(C[5]C[5]O[5]O)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(OC){4|H<1>}	Br(CC[5]HH)	111.8980	0.000	1	111.8980	0.000	1	112.2435	0.239	2	112.2435	0.239	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:2:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:	C(C[5]C[5]O[5]O)(Br)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(OC[6])	Br(CC[5]HH)	C(C[5]C[5]O[5]O)(Br)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CBrHH)(OC[6]){1|C<4>,1|O<2>,2|H<1>}	Br(CC[5]HH)	112.5890	0.000	1	112.5890	0.000	1	112.2435	0.239	2	112.2435	0.239	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-4:	C-4:	C(C[5]C[5,6]O[5]C)(Br)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CBrHH)(CH3)	Br(CC[5]HH)	C(C[5]C[5,6]O[5]C)(Br)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5,6])(CBrHH)(CH3){2|C<3>,5|H<1>}	Br(CC[5]HH)	112.1730	0.000	1	112.1730	0.000	1	112.1730	0.000	1	112.4205	1.617	4	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:	C(C[5]C[5]O[5]C)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3)	Br(CC[5]HH)	C(C[5]C[5]O[5]C)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CC3){1|O<1>,2|H<1>}	Br(CC[5]HH)	111.8210	0.000	1	111.8210	0.000	1	112.5030	2.385	3	112.4205	1.617	4	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:2:4:4:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:	C(C[5]C[5]O[5]C)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CHHN)	Br(CC[5]HH)	C(C[5]C[5]O[5]C)(Br)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CBrHH)(CHHN){1|H<1>,3|C<3>}	Br(CC[5]HH)	112.8440	2.018	2	112.8440	4.073	2	112.5030	2.385	3	112.4205	1.617	4	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:3:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:Br-1:	C-4:	C(C[5]C[5]2Br)(Br)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CBrHH)(Br)	Br(CC[5]HH)	C(C[5]C[5]2Br)(Br)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CBrHH)(Br){1|C<4>,1|H<1>}	Br(CC[5]HH)	113.0130	0.000	1	113.0130	0.000	1	113.0130	0.000	1	113.4123	0.252	4	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:3:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6]O)(CBrHH)(H){1|H<1>,2|C<4>}	Br(CC[5]HH)	112.9940	0.000	1	112.9940	0.000	1	113.5453	0.272	3	113.4123	0.252	4	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:3:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]O)(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]O)(CBrHH)(H){1|H<1>,2|C<4>}	Br(CC[5]HH)	113.6120	0.000	1	113.6120	0.000	1	113.5453	0.272	3	113.4123	0.252	4	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:3:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]N[5]H)(Br)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CBrHH)(H){2|C<3>,3|H<1>}	Br(CC[5]HH)	114.0300	0.000	1	114.0300	0.000	1	113.5453	0.272	3	113.4123	0.252	4	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:1:1:1:	4:4:4:1:	4:	C[5]-4:Br-1:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(Br)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H)	Br(CC[5]HH)	C(C[5]C[5]2H)(Br)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CBrHH)(H){1|H<1>,1|O<1>,2|C<4>}	Br(CC[5]HH)	113.3945	0.187	2	113.3945	0.035	2	113.3945	0.035	2	113.3945	0.035	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:2:1:1:	4:2:4:1:	4:	C[5]-4:C-2:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CC)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CC)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|C<4>,1|O<2>,2|H<1>}	Br(CC[5]CH)	109.1590	0.000	1	109.1590	0.000	1	109.1590	0.000	1	109.1590	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	3:3:4:1:	4:	C[5]-4:C-3:Br-1:H-1:	C[5,6a]-3:C[5]-3:C-4:Br-1:	C-4:	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br)	Br(CC[5]CH)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br){1|H<1>,3|C<3>}	Br(CC[5]CH)	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	107.0220	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	3:3:4:2:	4:	C[5]-4:C-3:Br-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(OH)	Br(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(OH){1|C<4>,1|H<1>,2|C<3>}	Br(CC[5]CH)	113.6030	0.000	1	113.6030	0.000	1	113.6030	0.000	1	113.6030	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	3:4:4:2:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])	Br(CC[6a]C[5]H)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5]){1|C<4>,2|C<3>,5|H<1>}	Br(CC[6a]C[5]H)	110.0770	0.000	1	109.8570	0.431	3	109.8570	0.431	3	109.8570	0.431	3	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	3:4:4:2:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])	Br(CC[6a]C[5]H)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5]){2|C<3>,2|C<4>,4|H<1>}	Br(CC[6a]C[5]H)	109.7470	0.888	2	109.8570	0.431	3	109.8570	0.431	3	109.8570	0.431	3	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	3:4:4:3:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[5]-4:C-4:N[5]-3:	C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S)	Br(CC[6a]C[5]H)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CC[6a]BrH)(N[5]C[5]S){2|C<3>,6|H<1>}	Br(CC[6a]C[5]H)	109.9700	0.000	1	109.9700	0.000	1	109.9700	0.000	1	109.9700	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	4:2:4:1:	4:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(COS)(Br)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CBrCH)(H){2|C<4>}	Br(CC[5]CH)	108.7030	0.000	1	108.7030	0.000	1	108.7030	0.000	1	108.7030	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	4:4:2:1:	4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	C[5](C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])(H)	Br(CC[6a]C[5]H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(Br)(H)	C[5](C[5]C[5]HH)(CC[6a]BrH)(O[5]C[5])(H){1|O<1>,2|H<1>}	Br(CC[6a]C[5]H)	109.4905	0.285	2	109.4905	0.081	2	109.4905	0.081	2	109.4905	0.081	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	Br(CC[5]CH)	109.2690	0.000	1	109.2690	0.000	1	110.4210	2.654	2	110.4210	2.654	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:3:1:1:	4:4:4:1:	4:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	Br(CC[5]CH)	111.5730	0.000	1	111.5730	0.000	1	110.4210	2.654	2	110.4210	2.654	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	3:3:4:2:	4:	C[5]-4:C-4:Br-1:Br-1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C-4:	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH)	Br(CC[5]BrC)	C(C[5]C[5,6a]N[5]O)(CHHO)(Br)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CBr2C)(OH){1|H<1>,1|O<1>,2|C<3>}	Br(CC[5]BrC)	109.5735	0.418	2	109.5735	0.175	2	109.5735	0.175	2	109.5735	0.175	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	3:4:3:4:	4:	C[5]-4:C-4:Br-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C-4:	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CBrCH)	Br(CC[5]CH)	C(C[5]C[6a]C[5]2)(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CBrCH){2|C<3>,6|H<1>}	Br(CC[5]CH)	109.8740	0.000	1	109.8740	0.000	1	109.8740	0.000	1	110.6045	1.067	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	3:4:3:4:	4:	C[5]-4:C-4:Br-1:H-1:	C[6a]-3:C[5]-4:N[5]-3:C-4:	C-4:	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH)	Br(CC[5]CH)	C(C[5]C[6a]C[5]N[5])(CH3)(Br)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(N[5]C[5]S)(CBrCH){2|C<3>,6|H<1>}	Br(CC[5]CH)	111.3350	0.000	1	111.3350	0.000	1	111.3350	0.000	1	110.6045	1.067	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:2:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CC3)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|O<1>,2|H<1>}	Br(CC[5]CH)	108.9960	0.000	1	108.9960	0.000	1	107.0255	2.299	11	107.0255	2.299	11	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:2:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|C<4>,3|H<1>}	Br(CC[5]CH)	108.3327	0.524	3	107.2885	1.028	8	107.0255	2.299	11	107.0255	2.299	11	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:2:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|Cl<1>,1|C<4>,2|H<1>}	Br(CC[5]CH)	106.6620	0.594	5	107.2885	1.028	8	107.0255	2.299	11	107.0255	2.299	11	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:2:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5,5])(CBrCH)(H){1|Br<1>,1|C<4>,1|H<1>,1|O<2>}	Br(CC[5]CH)	103.7510	0.000	1	103.7510	0.000	1	107.0255	2.299	11	107.0255	2.299	11	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:2:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]O[5]H)(CHHO)(Br)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CBrCH)(H){1|Br<1>,1|C<4>,2|H<1>}	Br(CC[5]CH)	106.2260	0.000	1	106.2260	0.000	1	107.0255	2.299	11	107.0255	2.299	11	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:3:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(H){4|H<1>}	Br(CC[5]CH)	106.2910	0.000	1	106.2910	0.000	1	106.2175	4.743	4	105.9440	3.931	5	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:3:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]N[5]H)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(H){1|O<1>}	Br(CC[5]CH)	106.1930	2.667	3	106.1930	7.111	3	106.2175	4.743	4	105.9440	3.931	5	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:3:4:1:	4:	C[5]-4:C[6]-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H)	Br(CC[5]C[6]H)	C(C[5]C[5]N[5]H)(C[6]C[6]2H)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6]BrH)(H){4|H<1>}	Br(CC[5]C[6]H)	104.8500	0.000	1	104.8500	0.000	1	104.8500	0.000	1	105.9440	3.931	5	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:3:4:4:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	Br(CC[5]CH)	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CBrCH)(CH3){4|H<1>}	Br(CC[5]CH)	110.2920	0.000	1	110.2920	0.000	1	108.8800	3.987	2	108.8800	3.987	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:3:4:4:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3)	Br(CC[5]CH)	C(C[5]C[5]N[5]C)(CCHH)(Br)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CBrCH)(CH3){1|O<1>}	Br(CC[5]CH)	107.4680	0.000	1	107.4680	0.000	1	108.8800	3.987	2	108.8800	3.987	2	110.2521	6.893	72	110.3231	6.708	76
490	474	924	0:SP3_SP-NON_SP3	C	C[5]	Br	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C-4:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H)	Br(CC[5]CH)	C(C[5]C[5]2H)(CCHH)(Br)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CBrCH)(H){1|H<1>,1|O<2>,2|C<4>}	Br(CC[5]CH)	110.4140	0.000	1	110.4140	0.000	1	110.4140	0.000	1	110.4140	0.000	1	110.2521	6.893	72	110.3231	6.708	76
490	474	930	0:SP3_SP2_SP3	C	C[3x5,6]	C	4:3:1:1:	4:4:3:4:	4:3:1:	C[3x5,6]-4:C-3:H-1:H-1:	C[3,5,5,6]-4:C[4x5]-4:C[5,6]-3:C-4:	C-4:C-3:Cl-1:	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]C)(C[4x5]C[3x5,6]C[5,5]H)(C[5,6]O[5,6]O)(CCHH)	C(CC[3x5,6]HH)(CHH)(Cl)	C(C[3x5,6]C[3,5,5,6]C[4x5]C[5,6])(CClC)(H)2	C[3x5,6](C[3,5,5,6]C[3,5,5,6]C[3,5,5]C)(C[4x5]C[3x5,6]C[5,5]H)(C[5,6]O[5,6]O)(CCHH){5|H<1>}	C(CC[3x5,6]HH)(CHH)(Cl)	114.4580	0.000	1	114.4580	0.000	1	114.4580	0.000	1	114.4580	0.000	1	114.4580	0.000	1	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	2:3:3:4:	4:3:1:	C[5,5,6]-4:C-3:H-1:H-1:	O[5,5]-2:C[5,6]-3:C[5,6]-3:C-4:	C-4:C-3:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C[5,5,6](O[5,5]C[5,5,3x6])(C[5,6]C[5,3x6]O)(C[5,6]C[5,6,6]O)(CCHH)	C(CC[5,5,6]HH)(CCC)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C[5,5,6](O[5,5]C[5,5,3x6])(C[5,6]C[5,3x6]O)(C[5,6]C[5,6,6]O)(CCHH){1|C<3>,1|O<2>,3|C<4>}	C(CC[5,5,6]HH)(CCC)(H)	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	114.4970	0.000	1	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:2:2:4:	4:4:1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,6]-4:O[5,5]-2:O[5,6]-2:C-4:	C-4:C-4:O-1:	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH)	C(CC[5,5,6]HH)(CCHH)(O)	C(C[5,5,6]C[5,6]O[5,5]O[5,6])(CCO)(H)2	C[5,5,6](C[5,6]C[5,6,6]HO)(O[5,5]C[5,5,6,6])(O[5,6]C[5,6,6])(CCHH){1|C<4>,1|O<2>,3|H<1>}	C(CC[5,5,6]HH)(CCHH)(O)	117.3100	0.000	1	117.3100	0.000	1	117.3100	0.000	1	117.3100	0.000	1	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:2:3:4:	4:3:1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C-4:C-3:H-1:	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(CCHH)	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,6]2O[5,5])(CCH)(H)2	C[5,5,6](C[5,6]C[5,6]HO)(O[5,5]C[5,5,6])(C[5,6]C[5,6]O)(CCHH){1|O<2>,4|H<1>}	C(CC[5,5,6]HH)(CHH)(H)	113.2970	0.799	4	113.2970	0.638	4	113.2970	0.638	4	113.2970	0.638	4	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:2:3:4:	4:4:3:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C-4:C-4:C-3:	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCHH)	C(CC[5,5,6]HH)(CH3)(CCH)	C(C[5,5,6]C[5,6]2O[5,5])(CCC)(H)2	C[5,5,6](C[5,6]C[5,6]CH)(O[5,5]C[5,5,6])(C[5,6]C[5,6]C)(CCHH){1|H<1>,3|C<4>}	C(CC[5,5,6]HH)(CH3)(CCH)	108.8425	0.387	2	108.8425	0.150	2	108.8425	0.150	2	108.8425	0.150	2	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:4:3:4:	4:2:1:	C[5,5,6]-4:C-3:H-1:H-1:	C[3x5,6]-4:C[5,6]-4:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CCHH)	C(CC[5,5,6]HH)(OH)(O)	C(C[5,5,6]C[3x5,6]C[5,6]C[5])(COO)(H)2	C[5,5,6](C[3x5,6]C[5,6]O[5,5]C[5])(C[5,6]C[5,5,6]HH)(C[5]O[5]O)(CCHH){1|C<3>,4|H<1>}	C(CC[5,5,6]HH)(OH)(O)	115.7460	0.000	1	115.7460	0.000	1	115.7460	0.000	1	115.7460	0.000	1	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:4:3:4:	4:3:1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH)	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH){1|C<3>,2|C<4>,6|H<1>}	C(CC[5,5,6]HH)(CHH)(H)	115.2405	0.172	2	114.9315	0.197	4	114.9315	0.197	4	115.2921	0.504	7	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:4:3:4:	4:3:1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH)	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5,6]2C[5])(CCH)(H)2	C[5,5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,5,6]C[5,5,6]2H)(C[5]C[5,5,6]O)(CCHH){1|C<3>,3|C<4>,5|H<1>}	C(CC[5,5,6]HH)(CHH)(H)	114.6225	0.425	2	114.9315	0.197	4	114.9315	0.197	4	115.2921	0.504	7	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:4:3:4:	4:3:1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C-4:C-3:H-1:	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CCHH)	C(CC[5,5,6]HH)(CHH)(H)	C(C[5,5,6]C[5,5]C[5,6]2)(CCH)(H)2	C[5,5,6](C[5,5]C[5]O[5]O)(C[5,6]C[5]C[6]H)(C[5,6]C[6]N[5])(CCHH){1|O<2>,2|C<4>,6|H<1>}	C(CC[5,5,6]HH)(CHH)(H)	115.3610	0.447	2	115.3610	0.200	2	115.3610	0.200	2	115.2921	0.504	7	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:4:3:4:	4:3:1:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:C-3:Br-1:	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH)	C(CC[5,5,6]HH)(CHH)(Br)	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(CBrC)(H)2	C[5,5,6](C[5,6,6]C[5,6,6]C[6]C)(C[5,5]C[5,5,6]HH)(C[5,6]C[5,6]H)(CCHH){1|O<1>,2|C<3>,3|H<1>}	C(CC[5,5,6]HH)(CHH)(Br)	116.5970	0.000	1	116.5970	0.000	1	116.5970	0.000	1	115.2921	0.504	7	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:4:3:4:	4:3:3:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C[5]-3:C-4:	C-4:C-3:C-3:	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH)	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]2C[5])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]C)(C[5,5,6]C[5,5]C[5,6]H)(C[5]C[5]C)(CCHH){1|C<3>,1|H<1>,2|C<4>,2|O<1>}	C(CC[5,5,6]HH)(CCC)(CCO)	114.4790	0.000	1	114.4790	0.000	1	114.4790	0.000	1	116.3557	2.772	3	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:3:1:1:	4:4:3:4:	4:3:3:	C[5,5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:C-3:C-3:	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH)	C(CC[5,5,6]HH)(CCC)(CCO)	C(C[5,5,6]C[5,5,6]C[5,5]C[5,6])(CCC)(H)2	C[5,5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5,5]C[5,5,6]CH)(C[5,6]C[5,6]C)(CCHH){1|C<3>,2|C<4>,3|H<1>}	C(CC[5,5,6]HH)(CCC)(CCO)	117.2940	0.511	2	117.2940	0.261	2	117.2940	0.261	2	116.3557	2.772	3	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:4:3:1:	4:3:2:4:	4:4:1:	C[5,5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:O[5,6]-2:C-4:	C-4:C-4:O-1:	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH)	C(CC[5,5,6]CH)(CCHO)(O)	C(C[5,5,6]C[5,5,6]C[5,6]O[5,6])(CH3)(CCO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]C)(C[5,6]C[5,6]H)(O[5,6]O[5,6])(CCCH){1|O<2>,2|C<4>,2|H<1>}	C(CC[5,5,6]CH)(CCHO)(O)	114.4250	0.000	1	114.4250	0.000	1	114.4250	0.000	1	114.4250	0.000	1	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5,6]	C	4:4:3:1:	4:3:4:4:	4:2:1:	C[5,5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-3:C[5,6]-4:C-4:	C-4:O-2:O-1:	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH)	C(CC[5,5,6]CH)(OH)(O)	C(C[5,5,6]C[5,5,6]C[5,6]2)(CH3)(COO)(H)	C[5,5,6](C[5,5,6]C[5,5,6,6]C[6]H)(C[5,6]C[5,6,6]O)(C[5,6]C[5,6]HH)(CCCH){1|C<3>,2|C<4>,5|H<1>}	C(CC[5,5,6]CH)(OH)(O)	108.2170	0.000	1	108.2170	0.000	1	108.2170	0.000	1	108.2170	0.000	1	114.1514	7.077	21	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	3:4:3:4:	4:2:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]C)(CCHH)	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(COO)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]2H)(C[5]C[5]C)(CCHH){1|H<1>,2|C<4>,4|C<3>}	C(CC[5,5]HH)(OC)(O)	115.2520	0.000	1	115.2520	0.000	1	115.2520	0.000	1	115.2520	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	3:4:4:4:	3:4:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[6a]-3:C-4:O-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH)	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[5,6a]C[5,5]C[5])(CC[6a]O)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CCHH){1|S<4>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	116.7730	0.000	1	116.7730	0.000	1	116.7730	0.000	1	116.7730	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5,5]-4:C-3:H-1:H-1:	N[5,5]-3:C[5]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	C[5,5](N[5,5]C[5,6a]C[5])(C[5]C[5,6a]HN)(C[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]N[5,5]C[5]2)(CCH)(H)2	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>}	C(CC[5,5]HH)(CHH)(H)	115.0933	1.333	3	115.0933	1.776	3	115.0933	1.776	3	115.0933	1.776	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:2:2:4:	4:4:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C-4:C-4:O-1:	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	C[5,5](C[5,5]C[5]2H)(O[5]C[5])2(CCHH)	C(CC[5,5]HH)(CH3)(O)	C(C[5,5]C[5,5]O[5]2)(CCO)(H)2	C[5,5](C[5,5]C[5]2H)(O[5]C[5])2(CCHH){1|C<4>,1|O<1>,5|H<1>}	C(CC[5,5]HH)(CH3)(O)	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	115.9120	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:3:2:4:	4:4:3:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-3:O[5]-2:C-4:	C-4:C-4:C-3:	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C[6])(O[5]C[5])(CCHH)	C(CC[5,5]HH)(CH3)(CHH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(H)2	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]C[6])(O[5]C[5])(CCHH){1|O<2>,2|H<1>,5|C<4>}	C(CC[5,5]HH)(CH3)(CHH)	117.0290	0.000	1	117.0290	0.000	1	117.0290	0.000	1	117.0290	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:3:3:4:	4:3:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2(CCHH)	C(CC[5,5]HH)(CCC)(H)	C(C[5,5]C[5,5]C[5]2)(CCH)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]O)2(CCHH){2|C<3>,2|H<1>,3|C<4>}	C(CC[5,5]HH)(CCC)(H)	117.3110	0.000	1	117.3110	0.000	1	117.3110	0.000	1	117.3110	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:3:3:4:	4:4:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-3:C[5]-3:C-4:	C[3x6]-4:C-4:O-1:	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)2(CCHH)	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	C(C[5,5]C[5,5]C[5]2)(CC[3x6]O)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]O)2(CCHH){8|H<1>}	C(C[3x6]C[4x6]O[6,6]C[6])(CC[5,5]HH)(O)	116.0190	0.000	1	116.0190	0.000	1	116.0190	0.000	1	116.0190	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:3:4:	3:4:1:	C[5,5]-4:C-3:H-1:H-1:	C[3x5]-4:C[5]-4:C[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CCHH)	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[3x5]C[5]2)(CC[6a]O)(H)2	C[5,5](C[3x5]C[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|C<3>,2|O<2>,6|H<1>}	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	114.3270	0.000	1	114.3270	0.000	1	114.3270	0.000	1	114.2973	0.004	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:3:4:	3:4:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]O)(CCHH)	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	C(C[5,5]C[5,5,6]C[5]2)(CC[6a]O)(H)2	C[5,5](C[5,5,6]C[5,6]C[5]C[6])(C[5]C[5]HH)(C[5]O[5]O)(CCHH){1|N<3>,2|O<2>,6|H<1>}	C(C[6a]C[6a]2)(CC[5,5]HH)(O)	114.2825	0.078	2	114.2825	0.006	2	114.2825	0.006	2	114.2973	0.004	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:3:4:	4:2:1:	C[5,5]-4:C-3:H-1:H-1:	C[4,3x5]-4:C[5]-4:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)(C[5]C[5]H)(CCHH)	C(CC[5,5]HH)(OH)(O)	C(C[5,5]C[4,3x5]C[5]2)(COO)(H)2	C[5,5](C[4,3x5]C[4,5]2C[5,5])(C[5]C[5]HH)(C[5]C[5]H)(CCHH){3|C<4>,6|H<1>}	C(CC[5,5]HH)(OH)(O)	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5,6]2O)(CCH)(H)2	C[5,5](C[5,5,6]C[5,6]2H)2(CCHH)(OH){1|C<4>,5|H<1>}	C(CC[5,5]HH)(CHH)(H)	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	113.1280	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:4:4:	4:1:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C-4:H-1:O-1:	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(H)(O)	C(C[5,5]C[5,5]C[5]2)(CHO)(H)2	C[5,5](C[5,5]C[5]2C)(C[5]C[5]CC)(C[5]C[5]HH)(CCHH){1|C<4>,2|C<3>,2|O<1>}	C(CC[5,5]HH)(H)(O)	118.3160	0.000	1	118.3160	0.000	1	118.3160	0.000	1	118.3160	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-4:C-4:	C-4:O-2:O-1:	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(OC)(O)	C(C[5,5]C[5,5]C[5]2)(COO)(H)2	C[5,5](C[5,5]C[5]2O[5])(C[5]C[5]CH)(C[5]C[5]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,5]HH)(OC)(O)	112.6460	0.000	1	112.6460	0.000	1	112.6460	0.000	1	112.6460	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5,5]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]2C[5])(CCH)(H)2	C[5,5](C[5,5]C[5,5]C[5]H)(C[5,5]C[5]2H)(C[5]C[5]HH)(CCHH){1|C<3>,1|C<4>,1|O<1>,1|O<2>,6|H<1>}	C(CC[5,5]HH)(CHH)(H)	113.9720	0.382	2	113.9720	0.146	2	113.9720	0.146	2	114.1450	0.163	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:N[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH)	C(CC[5,5]HH)(CHH)(H)	C(C[5,5]C[5,5]C[5]N[5])(CCH)(H)2	C[5,5](C[5,5]C[5]2H)(C[5]C[5]HH)(N[5]C[5]HH)(CCHH){8|H<1>}	C(CC[5,5]HH)(CHH)(H)	114.4910	0.000	1	114.4910	0.000	1	114.4910	0.000	1	114.1450	0.163	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:2:1:	4:4:2:4:	4:4:3:	C[5,5]-4:C-3:O-2:H-1:	C[5,5]-4:C[5]-4:O[5]-2:C-4:	C-4:C-4:C-3:	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO)	C(CC[5,5]HO)(CHHS)(CCH)	C(C[5,5]C[5,5]C[5]O[5])(CCC)(OH)(H)	C[5,5](C[5,5]C[5]O[5]H)(C[5]C[5]CC)(O[5]C[5])(CCHO){1|H<1>,3|C<4>}	C(CC[5,5]HO)(CHHS)(CCH)	120.7030	0.000	1	120.7030	0.000	1	120.7030	0.000	1	120.7030	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:3:1:	3:4:4:4:	4:3:1:	C[5,5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(CC[6a]CH)	C(CC[5,5]C[6a]H)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CCH)(H)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]O[5]H)(C[5]C[5]HH)(CC[6a]CH){3|C<3>,3|H<1>}	C(CC[5,5]C[6a]H)(CHH)(H)	111.5770	0.000	1	111.5770	0.000	1	111.5770	0.000	1	111.5770	0.000	1	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:3:1:	4:4:4:1:	4:4:1:	C[5,5]-4:C-3:C-3:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCCH)(H)	C(CC[5,5]CH)(CH3)(O)	C(C[5,5]C[5,5,6]2H)(CCO)2(H)	C[5,5](C[5,5,6]C[5,5,6]C[5,6]H)2(CCCH)(H){1|C<2>,1|C<4>,1|O<2>,5|H<1>}	C(CC[5,5]CH)(CH3)(O)	111.4940	1.189	2	111.4940	1.415	2	111.4940	1.415	2	111.4940	1.415	2	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:3:4:1:	4:2:2:4:	3:4:1:	C[5,5]-4:C-3:C-4:H-1:	C[5,5]-4:O[5]-2:O[5]-2:C-4:	C[5]-3:C-4:H-1:	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH)	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	C(C[5,5]C[5,5]O[5]2)(CC[5]H)(CH3)(H)	C[5,5](C[5,5]C[5,5]C[5]C)(O[5]C[5,5])(O[5]C[5])(CCCH){1|O<1>,2|C<4>,4|H<1>}	C(C[5]C[5]O[5])(CC[5,5]CH)(H)	112.1895	0.680	6	112.1895	0.462	6	112.1895	0.462	6	112.1895	0.462	6	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[5,5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){1|S<4>,2|C<3>,4|H<1>}	C(CC[5,5]CC)(CHH)(H)	109.9910	0.000	1	109.7480	0.047	3	109.7480	0.047	3	109.7480	0.047	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[5,5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){2|H<1>,5|C<3>}	C(CC[5,5]CC)(CHH)(H)	109.5730	0.000	1	109.7480	0.047	3	109.7480	0.047	3	109.7480	0.047	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,5]	C	4:4:4:3:	3:4:4:4:	4:3:1:	C[5,5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3)	C(CC[5,5]CC)(CHH)(H)	C(C[5,5]C[5,6a]C[5,5]C[5])(CH3)2(CCH)	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC3){3|H<1>,4|C<3>}	C(CC[5,5]CC)(CHH)(H)	109.6800	0.000	1	109.7480	0.047	3	109.7480	0.047	3	109.7480	0.047	3	113.9068	6.681	32	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C-4:O-2:O-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2Fe)(CCHH)	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(COO)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6]2Fe)(CCHH){4|C<3>,4|C<4>}	C(CC[5,6,6]HH)(OC)(O)	115.1560	0.842	5	115.1560	0.710	5	115.1560	0.710	5	115.1560	0.710	5	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(CCHH)	C(CC[5,6,6]HH)(CHH)(H)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(CCH)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])2(C[5,6,6]C[5,6,6a]2C)(CCHH){8|C<3>}	C(CC[5,6,6]HH)(CHH)(H)	113.5415	1.207	2	113.5415	1.457	2	113.5415	1.457	2	113.5415	1.457	2	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:2:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,3x6]-4:C[6,6]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]O)(O[5]C[5])(CCHH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,3x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(C[6,6]C[4x6]O)(O[5]C[5])(CCHH){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[5,6,6]HH)(CCC)(H)	110.6470	0.000	1	110.6470	0.000	1	110.6470	0.000	1	113.6709	3.558	10	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:2:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[3,3x6]C[5,6,6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[3,3x6]C[5,6,6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){1|O<2>,2|C<3>,2|H<1>,4|C<4>}	C(CC[5,6,6]HH)(CCC)(H)	112.3260	0.660	2	112.3260	0.436	2	114.0069	2.732	9	113.6709	3.558	10	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:2:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){1|H<1>,1|O<2>,3|C<3>,3|C<4>}	C(CC[5,6,6]HH)(CCC)(H)	113.2220	0.000	1	114.4871	2.360	7	114.0069	2.732	9	113.6709	3.558	10	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:2:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|C<3>,2|H<1>,4|C<4>}	C(CC[5,6,6]HH)(CCC)(H)	114.1210	1.945	2	114.4871	2.360	7	114.0069	2.732	9	113.6709	3.558	10	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:2:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|C<3>,3|H<1>,4|C<4>}	C(CC[5,6,6]HH)(CCC)(H)	115.2630	1.816	3	114.4871	2.360	7	114.0069	2.732	9	113.6709	3.558	10	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:2:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,4x6]-4:C[6,6]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH)	C(CC[5,6,6]HH)(CCC)(H)	C(C[5,6,6]C[5,4x6]C[6,6]O[5])(CCH)(H)2	C[5,6,6](C[5,4x6]C[5,6,6]C[3x6]O[6])(C[6,6]C[3x6]O)(O[5]C[5])(CCHH){2|H<1>,3|C<3>,3|C<4>}	C(CC[5,6,6]HH)(CCC)(H)	114.1570	0.000	1	114.4871	2.360	7	114.0069	2.732	9	113.6709	3.558	10	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:4:4:	4:2:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:C-4:	C-4:O-2:O-1:	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH)	C(CC[5,6,6]HH)(OC)(O)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(COO)(H)2	C[5,6,6](C[5,6,6]C[3x6]N[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH){1|C<4>,1|O<1>,3|C<3>,4|H<1>}	C(CC[5,6,6]HH)(OC)(O)	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	116.7630	0.000	1	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5,6a]-3:C[3x6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH)	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[5,6a]C[3x6])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[5,6a]C[5,6a]C[6a])(C[3x6]C[6,6]2H)(CCHH){1|O<1>,1|O<2>,3|C<3>,5|H<1>}	C(CC[5,6,6]HH)(CCH)(H)	114.6350	0.000	1	114.6350	0.000	1	114.6350	0.000	1	114.6350	0.000	1	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2Br)(C[5]C[5]HH)(CCHH)	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2Br)(C[5]C[5]HH)(CCHH){1|C<3>,1|O<1>,1|O<2>,6|H<1>}	C(CC[5,6,6]HH)(CCH)(H)	117.9040	0.000	1	117.9040	0.000	1	114.4120	9.327	3	114.4120	9.327	3	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[3x6]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(CCHH)	C(CC[5,6,6]HH)(CCH)(H)	C(C[5,6,6]C[5,6,6]C[3x6]C[5])(CCH)(H)2	C[5,6,6](C[5,6,6]C[3x6]C[5]H)(C[3x6]C[6,6]2H)(C[5]C[5]HH)(CCHH){1|C<3>,1|O<1>,1|O<2>,6|H<1>}	C(CC[5,6,6]HH)(CCH)(H)	112.6660	0.602	2	112.6660	0.363	2	114.4120	9.327	3	114.4120	9.327	3	114.2821	3.331	22	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	2:4:3:4:	4:1:1:	C[5,6]-4:C-3:H-1:H-1:	O[5,6]-2:C[6]-4:C[5]-3:C-4:	C-4:O-1:O-1:	C(C[5,6]O[5,6]C[5]C[6])(COO)(H)2	C[5,6](O[5,6]Ga[5,5,6,6])(C[6]C[6]HH)(C[5]O[5]O)(CCHH)	C(CC[5,6]HH)(O)2	C(C[5,6]O[5,6]C[5]C[6])(COO)(H)2	C[5,6](O[5,6]Ga[5,5,6,6])(C[6]C[6]HH)(C[5]O[5]O)(CCHH){1|O<1>,4|O<2>}	C(CC[5,6]HH)(O)2	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	115.5320	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:3:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]O)(CCHH)	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]O)(CCHH){1|Br<1>,1|C<4>,4|C<3>}	C(CC[5,6]HH)(CCH)(H)	114.7140	0.617	2	114.7140	0.380	2	114.1268	0.603	4	114.1268	0.603	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:3:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]O)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]O)(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5,6]HH)(CHH)(H)	113.5395	0.220	2	113.5395	0.048	2	114.1268	0.603	4	114.1268	0.603	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[6,6a]-3:C[5,6]-4:C-4:	C-4:O-2:O-1:	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6a]C[6,6a]C[5,6])(COO)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[6,6a]C[6,6a]C[6a])(C[5,6]C[5]C[6]C)(CCHH){1|N<3>,1|O<1>,4|C<3>,4|H<1>}	C(CC[5,6]HH)(OC)(O)	116.1720	0.000	1	116.1720	0.000	1	116.1720	0.000	1	116.1720	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]CC)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]CC)(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5,6]HH)(CHH)(H)	114.1770	0.000	1	114.1770	0.000	1	113.9110	0.658	3	113.9110	0.658	3	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]HN)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6])(C[6]C[6,6a]HN)(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5,6]HH)(CHH)(H)	113.7780	1.100	2	113.7780	1.211	2	113.9110	0.658	3	113.9110	0.658	3	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:2:4:	4:3:3:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-3:C[5]-4:O[6]-2:C-4:	C-4:C-3:C-3:	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(CCHH)	C(CC[5,6]HH)(CC[5]H)(CHH)	C(C[5,6]C[5,6]C[5]O[6])(CCC)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]HH)(O[6]C[6])(CCHH){1|C<4>,1|O<1>,5|H<1>}	C(CC[5,6]HH)(CC[5]H)(CHH)	119.3450	0.000	1	119.3450	0.000	1	119.3450	0.000	1	119.3450	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:2:4:	4:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-3:C[6]-4:N[5]-2:C-4:	C-4:C-4:O-1:	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	C[5,6](C[5,6]C[6,6]C[5])(C[6]C[6]HH)(N[5]C[5])(CCHH)	C(CC[5,6]HH)(CCCO)(O)	C(C[5,6]C[5,6]C[6]N[5])(CCO)(H)2	C[5,6](C[5,6]C[6,6]C[5])(C[6]C[6]HH)(N[5]C[5])(CCHH){3|C<4>,4|H<1>}	C(CC[5,6]HH)(CCCO)(O)	115.6830	1.260	2	115.6830	1.588	2	115.6830	1.588	2	115.6830	1.588	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-3:C-4:	C-4:N-3:O-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]O[5]H)(C[6]C[6]H)(CCHH)	C(CC[5,6]HH)(NCC)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CNO)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6,6]O[5]H)(C[6]C[6]H)(CCHH){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[5,6]HH)(NCC)(O)	114.3540	0.000	1	114.3540	0.000	1	114.3540	0.000	1	113.6445	1.082	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH)	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[5]HH)(C[6]N[6]O)(CCHH){1|O<1>,2|C<4>,4|H<1>}	C(CC[5,6]HH)(CCC)(H)	113.7995	1.614	2	113.7995	2.606	2	113.8298	0.888	4	113.6445	1.082	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[6]O[5]H)(C[6]N[6]O)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[5]C[6]O[5]H)(C[6]N[6]O)(CCHH){1|C<4>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	C(CC[5,6]HH)(CHH)(H)	113.8600	0.236	2	113.8600	0.056	2	113.8298	0.888	4	113.6445	1.082	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	N[5,6]-3:C[6]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O)(CCHH)	C(CC[5,6]HH)(CCH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6])(C[6]C[6]HH)(C[5]N[5]O)(CCHH){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(CC[5,6]HH)(CCH)(H)	112.1940	0.000	1	112.1940	0.000	1	112.1940	0.000	1	113.6445	1.082	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]N[6])(C[5]C[5]HH)(C[6]C[6]CH)(CCHH){1|C<3>,3|C<4>,3|H<1>}	C(CC[5,6]HH)(CHH)(H)	114.4810	0.000	1	114.4810	0.000	1	114.4810	0.000	1	115.0190	3.627	5	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C-4:N-3:O-1:	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(NCC)(O)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(H)2	C[5,6](C[5,6]C[5]C[6])(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,3|H<1>}	C(CC[5,6]HH)(NCC)(O)	117.9240	0.000	1	117.9240	0.000	1	117.9240	0.000	1	115.0190	3.627	5	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]N[6]H)(C[6]C[6,6a]CH)(CCHH){1|Br<1>,1|S<4>,5|C<3>}	C(CC[5,6]HH)(CHH)(H)	114.6830	0.000	1	114.6830	0.000	1	113.6720	2.044	2	115.0190	3.627	5	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6a]C[5,6]C[6])(CCH)(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5]O[6]H)(C[6]C[6]HH)(CCHH){1|C<4>,1|H<1>,1|N<2>,3|C<3>}	C(CC[5,6]HH)(CHH)(H)	112.6610	0.000	1	112.6610	0.000	1	113.6720	2.044	2	115.0190	3.627	5	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[6,6a]-3:C[5,6]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[6,6a]C[5,6]C[5])(CCH)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(C[5,6]C[6]N[5]C)(C[5]C[5]HH)(CCHH){1|C<4>,3|C<3>,5|H<1>}	C(CC[5,6]HH)(CHH)(H)	115.3460	0.000	1	115.3460	0.000	1	115.3460	0.000	1	115.0190	3.627	5	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:3:2:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[6]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6,6]O)(O[5]C[5])(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[6]O[5])(CCH)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[5,6,6]O)(O[5]C[5])(CCHH){1|O<2>,2|H<1>,4|C<4>}	C(CC[5,6]HH)(CHH)(H)	115.0440	0.000	1	115.0440	0.000	1	115.0440	0.000	1	115.0440	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:3:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5,6a]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6,6]C[5,6a]C[6])(CCH)(H)2	C[5,6](C[5,6,6]C[6,6]N[5,6]H)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]O)(CCHH){2|H<1>,2|O<2>,4|C<3>}	C(CC[5,6]HH)(CHH)(H)	114.6530	0.000	1	114.6530	0.000	1	114.6530	0.000	1	114.6530	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]O)(CCHH)(H){1|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	114.5530	0.000	1	114.5530	0.000	1	114.5530	0.000	1	114.5530	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:N[5,5,6]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(N[5,5,6]C[3x5,6]S[5])(CCHH)(H)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]N[5,5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,6,6a]C[5,5]C)(N[5,5,6]C[3x5,6]S[5])(CCHH)(H){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C(CC[5,6]HH)(OC)(O)	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	112.9890	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:2:4:	4:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:C-4:O-1:	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(O[5]C[5])(CCHH)	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[6]O[5])(CCO)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[6]C[6]HH)(O[5]C[5])(CCHH){1|C<3>,1|C<4>,1|O<2>,5|H<1>}	C(CC[5,6]HH)(CCHH)(O)	111.5130	0.195	2	111.5130	0.038	2	111.5130	0.038	2	111.5130	0.038	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:3:4:	3:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]O)(CCHH)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C[5,6](C[5,6]C[6,6a]N[5]H)(C[5]C[5,5]C[6a]H)(C[6]O[6]O)(CCHH){1|C<4>,1|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	111.2740	2.592	2	111.2740	6.720	2	111.2740	6.720	2	113.5652	9.324	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:3:4:	3:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(CCHH)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CC[6a]O)(H)2	C[5,6](C[5,6]C[5,6,6]HH)(C[6]C[6]HH)(C[5]O[5]O)(CCHH){2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	115.8565	0.504	2	115.8565	0.254	2	115.8565	0.254	2	113.5652	9.324	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CO)(C[6]C[6]O)(CCHH){1|C<4>,1|O<1>,6|H<1>}	C(CC[5,6]HH)(CHH)(H)	113.6150	0.000	1	113.6150	0.000	1	113.7875	0.060	2	113.7875	0.060	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:3:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]O)(CCHH)	C(CC[5,6]HH)(CCC)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]O)(C[5]C[5]HH)(C[6]C[6]O)(CCHH){1|C<3>,3|C<4>,4|H<1>}	C(CC[5,6]HH)(CCC)(H)	113.9600	0.000	1	113.9600	0.000	1	113.7875	0.060	2	113.7875	0.060	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:3:4:	4:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C-4:C-4:O-1:	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH)	C(CC[5,6]HH)(CCHH)(O)	C(C[5,6]C[5,6]C[5]C[6])(CCO)(H)2	C[5,6](C[5,6]C[5,6]CO)(C[5]C[5]HH)(C[6]O[6]O)(CCHH){1|C<4>,3|H<1>}	C(CC[5,6]HH)(CCHH)(O)	119.5090	0.000	1	119.5090	0.000	1	119.5090	0.000	1	119.5090	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H)	C(CC[5,6]HH)(OC[6a])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CCHH)(H){1|C<4>,5|H<1>}	C(CC[5,6]HH)(OC[6a])(O)	112.0720	0.000	1	112.0720	0.000	1	114.9155	16.171	2	113.3097	5.666	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HP)(CCHH)(H)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(COO)(H)2	C[5,6](C[5,5,6]C[5,6]P[5,5]H)(C[5,6]C[5,5,6]HP)(CCHH)(H){1|Pd<4>,1|C<4>,1|H<1>,2|C<3>}	C(CC[5,6]HH)(OC)(O)	117.7590	0.000	1	117.7590	0.000	1	114.9155	16.171	2	113.3097	5.666	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(CC[5,6]HH)(OC)(O)	112.2475	1.982	2	112.5068	1.474	4	112.5068	1.474	4	113.3097	5.666	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(H)2	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHH)(H){2|O<2>,3|C<4>,4|H<1>}	C(CC[5,6]HH)(OC)(O)	112.7660	0.475	2	112.5068	1.474	4	112.5068	1.474	4	113.3097	5.666	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6,6]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]H)(CCHH)(H)	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5,6]C[5,6]H)(C[5,6,6]Se[6,6]O[5,6]H)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(CC[5,6]HH)(CH3)(O)	114.2580	0.000	1	114.2580	0.000	1	114.2580	0.000	1	114.1950	0.008	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CCHH)(H)	C(CC[5,6]HH)(CH3)(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CCO)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]PdH)(CCHH)(H){1|C<4>,5|H<1>}	C(CC[5,6]HH)(CH3)(O)	114.1320	0.000	1	114.1320	0.000	1	114.1320	0.000	1	114.1950	0.008	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:2:	3:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5,6]-4:C-4:O-2:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,6]2O)(CC[6a]O)(H)2	C[5,6](C[5,6]C[5]C[6]C)(C[5,6]C[6]O[5]C)(CCHH)(OH){2|C<4>,5|H<1>}	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	117.5800	0.000	1	117.5800	0.000	1	117.5800	0.000	1	117.5800	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6,6]-4:C[4,5,6]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CCH)(H)2	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH){4|C<4>,4|H<1>}	C(CC[5,6]HH)(CHH)(H)	113.8966	0.737	8	113.8966	0.544	8	113.8966	0.544	8	113.5794	1.820	10	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6,6]-4:C[4,5,6]-4:C-4:O-2:	C-4:N-3:O-1:	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH)	C(CC[5,6]HH)(NCH)(O)	C(C[5,6]C[5,5,6,6]C[4,5,6]O)(CNO)(H)2	C[5,6](C[5,5,6,6]C[5,5,6,6]C[3x5,6]H)(C[4,5,6]C[4,5,5,6]C[4,5,6]H)(CCHH)(OH){4|C<4>,4|H<1>}	C(CC[5,6]HH)(NCH)(O)	112.3105	2.924	2	112.3105	8.549	2	112.3105	8.549	2	113.5794	1.820	10	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:3:	3:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	114.9360	0.000	1	114.9360	0.000	1	114.7510	0.068	2	114.7510	0.068	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:3:	3:4:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(H)2	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCHH)(COO){1|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5,6]HH)(O)	114.5660	0.000	1	114.5660	0.000	1	114.7510	0.068	2	114.7510	0.068	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(OC)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,6]HH)(OC)(O)	113.6660	1.097	2	113.6660	1.204	2	115.0373	6.244	3	114.8342	4.328	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:O-2:O-1:	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(OH)(O)	C(C[5,6]C[5,6]C[5]C[6])(COO)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]CH)(C[6]C[6]HH)(CCHH){1|O<1>,3|C<4>,4|H<1>}	C(CC[5,6]HH)(OH)(O)	117.7800	0.000	1	117.7800	0.000	1	115.0373	6.244	3	114.8342	4.328	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[6]-4:N[5]-4:C-4:	C-4:C-2:H-1:	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]HH)(CCHH)	C(CC[5,6]HH)(CH)(H)	C(C[5,6]C[5,6]C[6]N[5])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]HH)(N[5]C[5]HH)(CCHH){1|C<4>,8|H<1>}	C(CC[5,6]HH)(CH)(H)	114.2250	0.000	1	114.2250	0.000	1	114.2250	0.000	1	114.8342	4.328	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[6]-4:C[5]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]CO)(C[5]C[5]HH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,5,6]C[5,5]N[5,6]H)(C[6]C[6,6]CO)(C[5]C[5]HH)(CCHH){4|H<1>,5|C<4>}	C(CC[5,6]HH)(CHH)(H)	119.4200	0.000	1	119.4200	0.000	1	119.4200	0.000	1	114.5762	7.482	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]HH)(C[6]N[6]HH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5,6a]O[6]H)(C[5]C[5,6a]HH)(C[6]N[6]HH)(CCHH){1|H<1>,3|C<3>}	C(CC[5,6]HH)(CHH)(H)	111.4770	0.000	1	111.4770	0.000	1	113.2687	3.536	3	114.5762	7.482	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HO)(C[6]C[6]HH)(CCHH){1|C<4>,8|H<1>}	C(CC[5,6]HH)(CHH)(H)	115.2270	0.000	1	115.2270	0.000	1	113.2687	3.536	3	114.5762	7.482	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]HH)(C[6]N[6]HH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(H)2	C[5,6](C[5,6]C[5]O[6]H)(C[5]O[5]HH)(C[6]N[6]HH)(CCHH){1|C<3>,3|H<1>}	C(CC[5,6]HH)(CHH)(H)	113.1020	0.000	1	113.1020	0.000	1	113.2687	3.536	3	114.5762	7.482	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:N[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(N[6]C[6]HH)(CCHH)	C(CC[5,6]HH)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]N[6])(CCH)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(N[6]C[6]HH)(CCHH){1|C<4>,8|H<1>}	C(CC[5,6]HH)(CC[6a]H)(H)	114.9280	0.000	1	114.9280	0.000	1	114.9280	0.000	1	114.5762	7.482	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5,6]-4:C-3:H-1:H-1:	N[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-3:H-1:	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CCHH)	C(CC[5,6]HH)(CHH)(H)	C(C[5,6]N[5,6]C[5]C[6])(CCH)(H)2	C[5,6](N[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]O[6]HH)(CCHH){2|C<4>,5|H<1>}	C(CC[5,6]HH)(CHH)(H)	113.3030	0.000	1	113.3030	0.000	1	113.3030	0.000	1	114.5762	7.482	6	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:2:1:	3:4:4:4:	4:3:1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6]-3:C[6]-4:C[5]-4:C-4:	C-4:N-3:O-1:	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CCHO)	C(CC[5,6]HO)(NCC)(O)	C(C[5,6]C[5,6]C[5]C[6])(CNO)(OH)(H)	C[5,6](C[5,6]C[5,6]C[5])(C[6]C[5,6]HH)(C[5]C[5]CH)(CCHO){2|O<2>,3|C<4>,3|H<1>}	C(CC[5,6]HO)(NCC)(O)	116.9530	0.000	1	116.9530	0.000	1	116.9530	0.000	1	116.9530	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:2:1:	4:2:2:4:	4:3:1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6]-4:O[5]-2:O[6]-2:C-4:	C-4:N-3:O-1:	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]C[5])(O[6]C[6])(CCHO)	C(CC[5,6]HO)(NC[6]H)(O)	C(C[5,6]C[5,6]O[5]O[6])(CNO)(OC)(H)	C[5,6](C[5,6]C[5,6]O[5]H)(O[5]C[5])(O[6]C[6])(CCHO){1|O<2>,3|C<4>,3|H<1>}	C(CC[5,6]HO)(NC[6]H)(O)	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	116.4020	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:2:1:	4:4:3:4:	4:3:1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCHO)	C(CC[5,6]HO)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[3,6]CH)(C[5]N[5]O)(CCHO){1|O<2>,3|C<4>,4|H<1>}	C(CC[5,6]HO)(CCH)(H)	115.9010	0.000	1	115.9010	0.000	1	115.2700	0.796	2	115.2700	0.796	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:2:1:	4:4:3:4:	4:3:1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCHO)	C(CC[5,6]HO)(CCH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CCH)(OC)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[6]C[6]CH)(C[5]N[5]O)(CCHO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C(CC[5,6]HO)(CCH)(H)	114.6390	0.000	1	114.6390	0.000	1	115.2700	0.796	2	115.2700	0.796	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C-3:O-2:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H)	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]2H)(COO)(OC)(H)	C[5,6](C[5,5,6]C[3x5,6]C[5,6]C)(C[5,5,6]C[5,5,6]C[5,5]C)(CCHO)(H){1|C<3>,2|O<2>,3|C<4>,3|H<1>}	C(CC[5,6]HO)(OC)(O)	112.0590	0.000	1	112.0590	0.000	1	112.0590	0.000	1	111.2155	1.423	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[5,6]-4:C-3:O-2:H-1:	C[5,6,6]-4:C[5,5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H)	C(CC[5,6]HO)(OC)(O)	C(C[5,6]C[5,5,6]C[5,6,6]H)(COO)(OH)(H)	C[5,6](C[5,6,6]C[5,5,6,6]C[6,6]C)(C[5,5,6]C[5,5]C[5,6]C)(CCHO)(H){2|O<2>,3|C<4>,4|H<1>}	C(CC[5,6]HO)(OC)(O)	110.3720	0.000	1	110.3720	0.000	1	110.3720	0.000	1	111.2155	1.423	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:2:1:	4:4:4:1:	4:3:1:	C[5,6]-4:C-3:O-2:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCHO)(H)	C(CC[5,6]HO)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(CCH)(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CCHO)(H){2|H<1>,4|C<4>}	C(CC[5,6]HO)(CHH)(H)	112.0745	0.384	2	112.0745	0.147	2	112.0745	0.147	2	112.0745	0.147	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:3:1:	4:4:3:4:	4:3:1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]S[6]HH)(C[5]N[5]C)(CC[6a]CH)	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(CCH)(H)	C[5,6](C[5,6]C[6]O[5]O)(C[6]S[6]HH)(C[5]N[5]C)(CC[6a]CH){1|C<4>,2|H<1>}	C(CC[5,6]C[6a]H)(CC[6a]H)(H)	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	113.5820	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:3:1:	4:4:4:3:	4:3:1:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C-4:C[6a]-3:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(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)(CC[6a]CH)(COO)	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(C[6a]C[6a]2)(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)(CC[6a]CH)(COO){1|C<3>,4|H<1>}	C(CC[5,6]C[6a]H)(C[6a]C[6a]2)(O)	114.0810	0.000	1	114.0810	0.000	1	114.0810	0.000	1	114.0810	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:3:4:1:	4:4:4:3:	3:4:1:	C[5,6]-4:C-3:C-4:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]O)(CH3)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	111.5270	0.000	1	111.5270	0.000	1	111.5270	0.000	1	111.5270	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:3:1:	3:3:4:4:	4:4:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C-4:C-4:O-1:	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(CCHH)(O)	C(C[5,6]C[5,6a]C[5,6]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CCCH){1|N<3>,2|C<3>,2|C<4>,3|H<1>}	C(CC[5,6]CH)(CCHH)(O)	112.9040	0.000	1	112.9040	0.000	1	112.9040	0.000	1	112.9040	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:3:1:	4:4:3:4:	4:2:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5]-4:C[6]-3:C-4:	C-4:O-2:O-1:	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH)	C(CC[5,6]CH)(OH)(O)	C(C[5,6]C[5,5,6]C[5]C[6])(CH3)(COO)(H)	C[5,6](C[5,5,6]C[5,5,6]C[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CCCH){1|C<3>,3|C<4>,5|H<1>}	C(CC[5,6]CH)(OH)(O)	113.2645	2.995	2	113.2645	8.968	2	113.2645	8.968	2	113.2645	8.968	2	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:1:	4:1:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:H-1:H-1:	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H)	C(CC[5,6]CH)(H)2	C(C[5,6]C[5,6]2H)(CH3)(CHH)(H)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[6]O[5]H)(CCCH)(H){1|O<1>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5,6]CH)(H)2	109.9650	0.000	1	109.9650	0.000	1	109.9650	0.000	1	109.9650	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:3:	3:4:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[3,5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	111.8215	0.863	2	111.8215	0.745	2	111.8340	0.845	4	111.8340	0.845	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:3:	3:4:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO)	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	C(C[5,6]C[5,5,6]C[5,6]C)(CC[6a]HH)(CC[6a]O)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]CH)(CCCH)(COO){1|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5,6]CH)(O)	111.8465	1.337	2	111.8465	1.788	2	111.8340	0.845	4	111.8340	0.845	4	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:3:1:	4:4:4:4:	4:4:1:	C[5,6]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:C-4:O-1:	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH)	C(CC[5,6]CH)(CC3)(O)	C(C[5,6]C[5,6]C[5]C[6])(CH3)(CCO)(H)	C[5,6](C[5,6]C[5,5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HH)(CCCH){1|C<3>,2|C<4>,2|O<2>,4|H<1>}	C(CC[5,6]CH)(CC3)(O)	112.3720	0.000	1	112.3720	0.000	1	112.3720	0.000	1	112.3720	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:4:3:	4:3:3:4:	4:3:1:	C[5,6]-4:C-4:C-4:C-3:	C[5,5,6]-4:C[5,6a]-3:C[6]-3:C-4:	C-4:C-3:H-1:	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C[5,6](C[5,5,6]N[5,6]N[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)(CC3)	C(CC[5,6]CC)(CHH)(H)	C(C[5,6]C[5,5,6]C[5,6a]C[6])(CH3)2(CCH)	C[5,6](C[5,5,6]N[5,6]N[5]2)(C[5,6a]C[5,6a]C[6a])(C[6]C[6]H)(CC3){2|H<1>,2|O<2>,5|C<3>}	C(CC[5,6]CC)(CHH)(H)	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5,6]	C	4:4:4:3:	4:4:4:1:	4:2:1:	C[5,6]-4:C-4:C-4:C-3:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C-4:N-2:O-1:	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H)	C(CC[5,6]CC)(NC[6])(O)	C(C[5,6]C[5,5,6]C[5,6]H)(CH3)2(CNO)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HH)(CC3)(H){1|C<4>,5|H<1>}	C(CC[5,6]CC)(NC[6])(O)	108.6590	0.000	1	108.6590	0.000	1	108.6590	0.000	1	108.6590	0.000	1	113.8843	4.562	89	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	3:3:4:1:	4:2:1:	C[5a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(H)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[5]H)(OC)(O)	110.2530	0.000	1	110.2530	0.000	1	110.2530	0.000	1	110.0965	0.049	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	3:3:4:1:	4:2:1:	C[6a]-3:C[5]-4:C-3:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	C[5](N[5]C[5]S)2(CC[6a]CH)(H)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]N[5]2H)(COO)(H)	C[5](N[5]C[5]S)2(CC[6a]CH)(H){4|H<1>}	C(CC[6a]C[5]H)(OC)(O)	109.9400	0.000	1	109.9400	0.000	1	109.9400	0.000	1	110.0965	0.049	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	3:3:4:4:	4:2:1:	C[5a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(CCHH)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(CCHH){1|H<1>,3|C<3>}	C(CC[5a]C[5]H)(OC)(O)	111.3910	2.400	2	111.3910	5.760	2	111.3910	5.760	2	111.3910	5.760	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:3:4:1:	4:2:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]CH)(H){1|C<4>,1|O<1>,2|C<3>}	C(CC[6a]C[5]H)(OC)(O)	110.4100	0.735	2	110.4100	0.541	2	110.4100	0.541	2	110.4100	0.541	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:3:4:2:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(OH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(OH){2|C<3>}	C(CC[6a]C[5]H)(CHH)(H)	111.7480	0.648	2	111.7480	0.420	2	111.7480	0.420	2	111.7480	0.420	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:3:4:3:	4:3:3:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:C-3:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCC)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(COO){2|C<3>}	C(CC[6a]C[5]H)(CHH)(COO)	115.0310	0.000	1	115.0310	0.000	1	115.0310	0.000	1	115.0310	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:3:4:4:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	111.3890	0.000	1	111.3890	0.000	1	112.1795	1.250	2	112.1795	1.250	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:3:4:4:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CC[6a]HH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CC[6a]HH){1|C<4>,2|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	112.9700	0.000	1	112.9700	0.000	1	112.1795	1.250	2	112.1795	1.250	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:4:4:1:	4:2:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(H)	C[5](C[5]C[5]CC)(C[5]N[5]HH)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C(CC[6a]C[5]H)(OC)(O)	112.3200	0.129	2	112.3200	0.017	2	112.3200	0.017	2	112.3200	0.017	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:4:4:1:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCH)(H)	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CC[6a]CH)(H){1|O<1>,2|C<3>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	113.0605	0.388	2	113.0605	0.151	2	113.0605	0.151	2	113.0605	0.151	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:1:	4:4:4:2:	4:3:1:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6a]CH)(OH){2|C<3>}	C(CC[6a]C[5]H)(CHH)(H)	111.1980	0.000	1	111.1980	0.000	1	111.1980	0.000	1	111.1980	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:2:	3:3:4:3:	4:2:1:	C[6a]-3:C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:N-3:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]CO)(NCH)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2N)(COO)(OC)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<3>}	C(CC[6a]C[5]O)(OC)(O)	107.8710	0.000	1	107.8710	0.000	1	107.8710	0.000	1	107.8710	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:2:	3:4:2:1:	4:2:1:	C[5a]-3:C[5]-4:C-3:O-2:	C[5]-3:C-4:O[5]-2:H-1:	C-4:O-2:O-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	C[5](C[5]C[5]H)(CC[5a]CO)(O[5]C[5])(H)	C(CC[5a]C[5]O)(OC)(O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	C[5](C[5]C[5]H)(CC[5a]CO)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[5a]C[5]O)(OC)(O)	109.9070	0.000	1	109.9070	0.000	1	109.9070	0.000	1	109.9070	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:2:	4:3:4:1:	4:2:1:	C[6a]-3:C[5]-4:C-3:C-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CC)(H)	C(CC[6a]C[5]C)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(CN)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CC)(H){1|C<3>,1|O<1>}	C(CC[6a]C[5]C)(OC)(O)	111.5040	0.000	1	111.5040	0.000	1	111.5040	0.000	1	110.6657	1.876	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:2:	4:3:4:1:	4:2:1:	C[6a]-3:C[5]-4:C-3:N-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CN)(H)	C(CC[6a]C[5]N)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CN)(H){1|C<3>,1|O<1>}	C(CC[6a]C[5]N)(OC)(O)	109.0850	0.000	1	109.0850	0.000	1	109.0850	0.000	1	110.6657	1.876	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:2:	4:3:4:1:	4:2:1:	C[6a]-3:C[5]-4:C-3:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CO)(H)	C(CC[6a]C[5]O)(OC)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CO)(H){4|H<1>}	C(CC[6a]C[5]O)(OC)(O)	111.4080	0.000	1	111.4080	0.000	1	111.4080	0.000	1	110.6657	1.876	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	3:4:3:2:	4:4:4:1:	4:2:1:	C[6a]-3:C[5]-4:C-3:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[5]HH)2(CC[6a]CO)(H)	C(CC[6a]C[5]O)(OH)(O)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(OH)	C[5](C[5]C[5]HH)2(CC[6a]CO)(H){4|H<1>}	C(CC[6a]C[5]O)(OH)(O)	111.3880	0.163	2	111.3880	0.026	2	111.3880	0.026	2	111.3880	0.026	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	2:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]O[5]2H)(CCC)(H)2	C[5](O[5]C[5])2(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]O[5]2H)(CCC)(H)2	C[5](O[5]C[5])2(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]HH)(CH3)(CCH)	115.5590	0.000	1	115.5590	0.000	1	115.5590	0.000	1	115.5590	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	2:2:4:4:	3:4:2:	C[5]-4:C-3:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[6a]-3:C-4:N-2:	C(C[5]O[5]2C)(CC[6a]N)(H)2	C[5](O[5]C[5,6a])2(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[5]HH)(NN)	C(C[5]O[5]2C)(CC[6a]N)(H)2	C[5](O[5]C[5,6a])2(CCHH)(CH3){2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(NN)	113.4610	0.000	1	113.4610	0.000	1	113.4610	0.000	1	113.4610	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	2:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	O[5]-2:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](O[5]B[5,5])(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](O[5]B[5,5])(C[5]O[5]O)(CCHH)(H){2|O<2>}	C(CC[5]HH)(OH)(O)	112.9935	0.309	2	112.9935	0.095	2	112.7653	0.204	3	112.7653	0.204	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	2:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	O[5]-2:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](O[5]C[5,6])(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](O[5]C[5,6])(C[5]O[5]O)(CCHH)(H){2|C<4>}	C(CC[5]HH)(OH)(O)	112.3090	0.000	1	112.3090	0.000	1	112.7653	0.204	3	112.7653	0.204	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	2:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	O[5]-2:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](O[5]B[5,5])(C[5]O[5]O)(CCHH)2	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](O[5]B[5,5])(C[5]O[5]O)(CCHH)2{2|O<2>}	C(CC[5]HH)(OH)(O)	114.1328	1.699	4	114.1328	2.886	4	114.1328	2.886	4	114.1328	2.886	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:2:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:N[5]-2:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5])(CCHH)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[6a]N[5]O[5])(CCH)(H)2	C[5](C[6a]C[6a]2)(N[5]C[5])(O[5]C[5])(CCHH){1|O<1>,2|H<1>,3|C<3>}	C(CC[5]HH)(CC[6a]H)(H)	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	111.9920	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]B[5])(CCHH)(H){1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.7230	0.000	1	113.7230	0.000	1	112.4534	0.564	5	112.3604	0.363	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.9450	0.000	1	112.1705	0.102	2	112.4534	0.564	5	112.3604	0.363	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.3960	0.000	1	112.1705	0.102	2	112.4534	0.564	5	112.3604	0.363	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.3620	0.000	1	112.1015	0.136	2	112.4534	0.564	5	112.3604	0.363	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]O[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.8410	0.000	1	112.1015	0.136	2	112.4534	0.564	5	112.3604	0.363	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C[5a]-3:C-4:O-1:	C(C[5]N[5]O[5]H)(CC[5a]O)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]N[5]O[5]H)(CC[5a]O)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H){1|O<1>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	111.9320	0.000	1	111.9320	0.000	1	111.9320	0.000	1	112.3604	0.363	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]N[5]O[5]H)(CC[6a]O)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5]O[5]H)(CC[6a]O)(H)2	C[5](N[5]C[5]C)(O[5]C[5])(CCHH)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.3420	0.245	2	112.3420	0.060	2	112.3420	0.060	2	112.3604	0.363	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	3:4:2:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:N-2:	C(C[5]C[5,6a]O[5]H)(CC[6a]N)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NO)	C(C[5]C[5,6a]O[5]H)(CC[6a]N)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|P<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(NO)	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	112.2193	1.301	4	112.2193	1.692	4	111.7144	2.544	5	112.7455	6.037	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC[6a])(O)	C(C[5]C[5,6a]O[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(H){2|C<3>,3|H<1>}	C(CC[5]HH)(OC[6a])(O)	109.6950	0.000	1	109.6950	0.000	1	111.7144	2.544	5	112.7455	6.037	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-2:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]N[5]C)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CC)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]N[5]C)(O[5]C[5])(CCHH)(H){1|O<1>,1|S<4>}	C(CC[5]HH)(CC)(H)	117.2960	0.000	1	117.2960	0.000	1	117.2960	0.000	1	112.7455	6.037	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(CC[5]HH)(OH)(O)	115.4220	0.315	2	115.4220	0.099	2	115.4220	0.099	2	112.7455	6.037	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:S[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]S[5]H)(COO)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<4>,1|S<1>}	C(CC[5]HH)(OH)(O)	111.2430	0.000	1	111.2430	0.000	1	111.2430	0.000	1	112.7455	6.037	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]N[5]O[5]H)(COO)(H)2	C[5](N[5]C[5]S)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]N[5]O[5]H)(COO)(H)2	C[5](N[5]C[5]S)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(OC)(O)	111.1230	1.492	2	111.1230	2.226	2	111.1230	2.226	2	112.7455	6.037	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]C)(O[5]C[5])(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(CCH)(H)	113.6960	0.000	1	113.6960	0.000	1	113.6960	0.000	1	112.0050	2.259	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:S[5]-2:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]S[5]H)(CNO)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5]S[5]H)(CNO)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<3>,1|N<2>}	C(CC[5]HH)(NC[6a]H)(O)	110.8210	0.000	1	111.1595	0.229	2	111.1595	0.229	2	112.0050	2.259	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:S[5]-2:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]S[5]H)(CNO)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5]S[5]H)(CNO)(H)2	C[5](C[5]N[5]O)(S[5]C[5])(CCHH)(H){1|C<4>,1|N<2>}	C(CC[5]HH)(NC[6a]H)(O)	111.4980	0.000	1	111.1595	0.229	2	111.1595	0.229	2	112.0050	2.259	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CC[5]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CC[5]H)(CH3)	113.6510	0.008	2	113.6510	0.000	2	113.3902	0.955	5	113.3902	0.955	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CC[5a]H)(CH3)	112.4915	0.665	2	112.4915	0.443	2	113.3902	0.955	5	113.3902	0.955	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CC[6]H)(CH3)	114.6660	0.000	1	114.6660	0.000	1	113.3902	0.955	5	113.3902	0.955	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CCHH)(O)	114.0975	1.665	2	114.0975	2.773	2	114.0975	2.773	2	114.0975	2.773	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CH3)(CCH)	115.2050	0.000	1	115.2050	0.000	1	115.2050	0.000	1	115.2050	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:3:	4:3:2:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:O[5]-2:C-4:C-3:	C-4:C-3:C-2:	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO)	C(CC[5]HH)(CC[6a]H)(CN)	C(C[5]C[5,6a]O[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CC[6a]H)(CN)	113.7117	0.479	4	113.7117	0.229	4	113.7117	0.229	4	113.7117	0.229	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	3:4:2:	C[5]-4:C-3:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:C-4:N-2:	C(C[5]N[5]O[5]C)(CC[6a]N)(H)2	C[5](N[5]C[6a]C[5])(O[5]N[5])(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]N[5]O[5]C)(CC[6a]N)(H)2	C[5](N[5]C[6a]C[5])(O[5]N[5])(CCHH)(CH3){3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	111.4090	0.000	1	111.4090	0.000	1	111.4090	0.000	1	111.4090	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCHH)2	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCHH)2{2|C<3>}	C(CC[5]HH)(OC)(O)	114.6800	0.000	1	114.6800	0.000	1	114.5666	0.099	5	114.5666	0.099	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[3]HH)(CCHH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[3]HH)(CCHH){2|C<3>}	C(CC[5]HH)(OC)(O)	114.6717	0.288	3	114.6717	0.083	3	114.5666	0.099	5	114.5666	0.099	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH){2|C<3>}	C(CC[5]HH)(OC)(O)	114.1380	0.000	1	114.1380	0.000	1	114.5666	0.099	5	114.5666	0.099	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:2:4:	C[5]-4:C-3:H-1:H-1:	N[5]-3:O[5]-2:C-4:C-4:	C-4:N-2:C-4:	C(C[5]N[5]O[5]C)(CCN)(H)2	C[5](N[5]C[5,6a]H)(O[5]C[5,6a])(CCHH)(CH3)	C(CC[5]HH)(NC[6a])(CH3)	C(C[5]N[5]O[5]C)(CCN)(H)2	C[5](N[5]C[5,6a]H)(O[5]C[5,6a])(CCHH)(CH3){2|C<3>}	C(CC[5]HH)(NC[6a])(CH3)	115.0540	0.000	1	115.0540	0.000	1	115.0540	0.000	1	115.0540	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]C)(N[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CC[5a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]C)(N[5]C[5])(CCHH)(CH3){1|C<4>,1|H<1>}	C(CC[5]HH)(CC[5a]H)(H)	114.2210	0.000	1	114.2210	0.000	1	114.2210	0.000	1	114.5715	0.316	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCHH)2	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCHH)2{2|C<3>}	C(CC[5]HH)(CC[6a]H)(H)	115.2850	0.000	1	115.2850	0.000	1	114.6883	0.392	3	114.5715	0.316	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(CH3){1|C<4>,3|H<1>}	C(CC[5]HH)(CHH)(H)	114.0360	0.000	1	114.0360	0.000	1	114.6883	0.392	3	114.5715	0.316	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]N[5]C)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]N[5]C)(O[5]C[5])(CCHH)(CH3){1|C<3>,1|O<1>}	C(CC[5]HH)(CCH)(H)	114.7440	0.000	1	114.7440	0.000	1	114.6883	0.392	3	114.5715	0.316	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-3:C-3:	C(C[5]C[5]O[5]C)(CCC)(H)2	C[5](C[5]N[5]O)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]O[5]C)(CCC)(H)2	C[5](C[5]N[5]O)(O[5]C[5])(CCHH)(CH3){1|C<3>}	C(CC[5]HH)(CC[6a]H)(COO)	113.9690	0.000	1	113.9690	0.000	1	113.9690	0.000	1	113.9690	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:O-1:	C(C[5]C[5]O[5]C)(CCO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCHH)(CH3)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]C)(CCO)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CCHH)(CH3){2|C<3>}	C(CC[5]HH)(CH3)(O)	116.4740	0.000	1	116.4740	0.000	1	116.4740	0.000	1	116.4740	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:2:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-4:C-3:	C(C[5]C[5]O[5]C)(CCC)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]C)(CCC)(H)2	C[5](C[5]C[5]O)(O[5]C[5])(CCHH)(CH3){1|H<1>,1|O<2>,2|C<4>}	C(CC[5]HH)(CH3)(CCH)	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	114.3750	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:2:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[6a]C[5]O[5])(CC[6a]O)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(O[5]C[5])(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[6a]C[5]O[5])(CC[6a]O)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(O[5]C[5])(CCHH){1|O<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	115.8940	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:2:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[6a]-3:O[5]-2:C-4:	C-4:O-2:O-1:	C(C[5]C[6a]C[5]O[5])(COO)(H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(CCHH)	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]O[5])(COO)(H)2	C[5](C[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]C[5])(CCHH){1|O<1>,2|H<1>,5|C<3>}	C(CC[5]HH)(OC)(O)	116.4830	0.000	1	116.4830	0.000	1	116.4830	0.000	1	116.4830	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:2:4:	4:2:2:	C[5]-4:C-3:H-1:H-1:	N[5]-3:C[6a]-3:O[5]-2:C-4:	C-4:N-2:S-2:	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH)	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]O[5])(CNS)(H)2	C[5](N[5]C[6a]C[5])(C[6a]C[6a]2)(O[5]N[5])(CCHH){2|H<1>,5|C<3>}	C(CC[5]HH)(NC[6a])(SC)	111.8960	0.000	1	111.8960	0.000	1	111.8960	0.000	1	111.8960	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:2:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:N[5]-3:S[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]S[5])(CCH)(H)2	C[5](C[5a]N[5a]S[5a])(N[5]C[5,6a]C)(S[5]C[5,6a])(CCHH){4|C<3>}	C(CC[5]HH)(CHH)(H)	113.3060	0.000	1	113.3060	0.000	1	113.3060	0.000	1	113.2950	0.000	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:2:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCHH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[6a]C[5]O[5])(CCH)(H)2	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCHH){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(CC[5]HH)(CCH)(H)	113.2840	0.000	1	113.2840	0.000	1	113.2840	0.000	1	113.2950	0.000	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:2:4:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C-4:C-3:C-3:	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(O[5]C[5])(CCHH)	C(CC[5]HH)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(CCC)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(O[5]C[5])(CCHH){1|O<1>,2|H<1>,3|C<3>}	C(CC[5]HH)(CHH)(COO)	115.6660	0.000	1	115.6660	0.000	1	115.6660	0.000	1	115.6660	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:2:4:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:N[5]-3:O[5]-2:C-4:	C-4:C-4:O-1:	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]O)(O[5]C[5])(CCHH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]N[5]O[5])(CCO)(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]O)(O[5]C[5])(CCHH){1|C<4>,2|H<1>,3|C<3>}	C(CC[5]HH)(CH3)(O)	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	113.9540	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH){4|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	114.2045	0.377	2	114.2045	0.142	2	114.2045	0.142	2	114.4230	0.131	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[6a]N[5])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]H)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[6a]N[5])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]S[5]H)(CCHH){2|O<1>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	114.9390	0.000	1	114.9390	0.000	1	114.9390	0.000	1	114.4230	0.131	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[5a]-3:C-4:O-1:	C(C[5]C[6a]C[5]N[5])(CC[5a]O)(H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[6a]C[5]N[5])(CC[5a]O)(H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	114.4710	0.000	1	114.4710	0.000	1	114.4710	0.000	1	114.4230	0.131	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(H)2	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	114.2960	0.000	1	114.2960	0.000	1	114.2960	0.000	1	114.4230	0.131	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	3:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[5]-3:C-4:C-3:	C(C[5]C[5,6a]C[6a]C[5])(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH)	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(CC[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH){3|H<1>,5|C<3>}	C(C[5]C[5,6a]C[5])(CC[5]HH)(COO)	116.6520	0.000	1	116.6520	0.000	1	116.6520	0.000	1	116.6520	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:2:1:	C[5]-4:C-3:F-1:F-1:	C[5,6a]-3:N[5]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(CCFF)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]N[5])(COO)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N[5])(C[5]N[5]O)(CCFF){1|C<4>,3|C<3>,5|H<1>}	C(CC[5]FF)(OC)(O)	114.3560	0.000	1	114.3560	0.000	1	114.3560	0.000	1	113.5300	1.365	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[6a]-3:C[5]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[6a]C[5]2)(COO)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]C[5]O)(CCHH)	C(CC[5]HH)(OC)(O)	C(C[5]C[6a]C[5]2)(COO)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]H)(C[5]C[5]O)(CCHH){3|C<3>,3|H<1>}	C(CC[5]HH)(OC)(O)	112.7040	0.000	1	112.7040	0.000	1	112.7040	0.000	1	113.5300	1.365	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:2:2:	C[5]-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C[6a]-3:C-4:	C-4:N-2:S-2:	C(C[5]C[6a]N[5]2)(CNS)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(NC[6a])(SC)	C(C[5]C[6a]N[5]2)(CNS)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(C[6a]C[6a]2)(CCHH){2|H<1>,7|C<3>}	C(CC[5]HH)(NC[6a])(SC)	111.5905	1.231	2	111.5905	1.516	2	111.5905	1.516	2	111.5905	1.516	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5]HH)(CHH)(H)	114.2710	0.000	1	114.2710	0.000	1	114.2710	0.000	1	113.6442	1.665	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH){1|C<4>,3|H<1>,4|C<3>}	C(CC[5]HH)(CCH)(H)	115.0540	0.000	1	115.0540	0.000	1	114.1000	1.820	2	113.6442	1.665	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHH){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C(CC[5]HH)(CHH)(H)	113.1460	0.000	1	113.1460	0.000	1	114.1000	1.820	2	113.6442	1.665	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5a]N[5]2)(CCH)(H)2	C[5](N[5]C[5,6a]C)2(C[5a]N[5a]2)(CCHH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5a]N[5]2)(CCH)(H)2	C[5](N[5]C[5,6a]C)2(C[5a]N[5a]2)(CCHH){1|C<4>,4|C<3>}	C(CC[5]HH)(CHH)(H)	112.1060	0.000	1	112.1060	0.000	1	112.1060	0.000	1	113.6442	1.665	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C-4:C-4:O-1:	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[6a]C[5]N[5])(CCO)(H)2	C[5](C[5]C[5,6a]N)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CCHH){2|H<1>,4|C<3>}	C(CC[5]HH)(CH3)(O)	114.0870	0.000	1	114.0870	0.000	1	114.0870	0.000	1	114.0870	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:3:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C-4:C-4:C-3:	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCHH)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5a]C[5])(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCHH){1|N<3>,3|H<1>,4|C<3>}	C(CC[5]HH)(CH3)(CHH)	116.8850	0.000	1	116.8850	0.000	1	116.8850	0.000	1	116.8850	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]N[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]N[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.9205	1.173	2	112.9205	1.376	2	112.9205	1.376	2	113.5932	2.389	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:S[5]-3:C-4:H-1:	N[5a]-3:C-4:O-1:	C(C[5]C[5,6a]S[5]H)(CN[5a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]O)(CCHH)(H)	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	C(C[5]C[5,6a]S[5]H)(CN[5a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(S[5]C[5]O)(CCHH)(H){2|C<3>,3|H<1>}	C(N[5a]C[5a,6a]C[5a])(CC[5]HH)(O)	113.1380	0.000	1	113.1380	0.000	1	113.1380	0.000	1	113.5932	2.389	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]C[5])2(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]C[5])2(CCHH)(H){1|H<1>,1|O<2>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	116.1440	0.000	1	116.1440	0.000	1	116.1440	0.000	1	113.5932	2.389	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.8430	0.000	1	112.8430	0.000	1	112.8430	0.000	1	113.5932	2.389	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	3:4:2:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H){1|H<1>,1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	112.2100	0.000	1	112.2100	0.000	1	111.9757	0.416	3	111.9757	0.416	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	3:4:2:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:N-2:	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]S[5])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]C[5,6a]N[5]H)(CC[6a]N)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]S[5])(CCHH)(H){1|H<1>,2|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	111.8585	0.866	2	111.8585	0.750	2	111.9757	0.416	3	111.9757	0.416	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	3:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[5]C[5,6a]C[5]H)(CC[6a]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(CSiC)	C(C[5]C[5,6a]C[5]H)(CC[6a]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(CSiC)	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	116.2270	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:Br-1:H-1:	C[5,6a]-3:C[5]-3:C-4:Br-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br)	C(CC[5]BrH)(OC)(O)	C(C[5]C[5,6a]C[5]Br)(COO)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(Br){1|H<1>,3|C<3>}	C(CC[5]BrH)(OC)(O)	113.5930	0.000	1	113.5930	0.000	1	113.5930	0.000	1	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]N[5])(CCHH)(H){1|C<4>,1|H<1>,4|C<3>}	C(CC[5]HH)(OC)(O)	111.1500	0.000	1	111.1500	0.000	1	112.2623	1.317	3	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	112.1950	0.000	1	112.1950	0.000	1	112.2623	1.317	3	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	113.4420	0.000	1	113.4420	0.000	1	112.2623	1.317	3	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5,5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]S[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5,5]S[5])(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>,2|O<1>}	C(CC[5]HH)(OC)(O)	112.4360	1.625	3	112.4360	2.640	3	112.4360	2.640	3	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5,6]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]S[6])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]S[6])(CCHH)(H){1|O<2>,2|H<1>,2|O<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	111.1845	0.117	2	111.1845	0.014	2	111.7843	0.509	4	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5,6]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]S[6])(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]N[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5,6]S[6])(CCHH)(H){1|O<2>,2|H<1>,2|O<1>,3|C<3>}	C(CC[5]HH)(OH)(O)	112.3840	0.276	2	112.3840	0.076	2	111.7843	0.509	4	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5,6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,6a]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<2>,1|O<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	112.4460	0.000	1	112.4460	0.000	1	112.4460	0.000	1	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	111.8580	0.779	2	111.8580	0.607	2	112.9474	2.150	5	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]HH)(OC)(O)	112.1000	0.000	1	113.4810	3.814	2	112.9474	2.150	5	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(H){2|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	114.8620	0.000	1	113.4810	3.814	2	112.9474	2.150	5	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H){1|F<1>,1|O<1>,4|C<3>}	C(CC[5]HH)(OC)(O)	114.0590	0.000	1	114.0590	0.000	1	112.9474	2.150	5	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C-4:N-2:O-1:	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H)	C(CC[5]HH)(NC)(O)	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5,6]C)(C[5]N[5,6]O)(CCHH)(H){1|C<4>,1|N<3>}	C(CC[5]HH)(NC)(O)	112.8690	0.000	1	112.8690	0.000	1	112.8690	0.000	1	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5,6a]C)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(CC[5]HH)(OC)(O)	111.3590	0.000	1	111.3590	0.000	1	111.6497	2.253	4	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(OH)(O)	113.7500	0.000	1	113.7500	0.000	1	111.6497	2.253	4	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CCHH)(H){1|O<1>}	C(CC[5]HH)(OC)(O)	110.7450	0.791	2	110.7450	0.625	2	111.6497	2.253	4	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5,5a]-3:C[5,6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5,5a]H)(COO)(H)2	C[5](N[5,5a]C[5a,6a]C[5,5a])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<2>,4|C<3>}	C(CC[5]HH)(OC)(O)	114.5230	0.000	1	114.5230	0.000	1	114.5230	0.000	1	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]N[5,6a]C[5]H)(COO)(H)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,6a]C[5]H)(COO)(H)2	C[5](N[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H){1|N<2>,1|O<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	113.4530	0.000	1	113.4530	0.000	1	113.4530	0.000	1	112.4772	1.619	24	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])(CCHH)(H)	C(CC[5]HH)(CCN)(O)	C(C[5]C[5,6a]C[5,6]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]N[5,6]C[6])(CCHH)(H){1|H<1>,2|C<4>,3|C<3>}	C(CC[5]HH)(CCN)(O)	113.4900	0.000	1	113.4900	0.000	1	113.4900	0.000	1	112.7950	1.802	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5])(CCHH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]H)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O[5])(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[5]HH)(CC[6a]H)(H)	111.8645	1.179	2	111.8645	1.389	2	111.8645	1.389	2	112.7950	1.802	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]N[5]H)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H){1|H<1>,1|O<1>,4|C<3>}	C(CC[5]HH)(CHH)(H)	112.1670	0.000	1	112.1670	0.000	1	112.1670	0.000	1	112.7950	1.802	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[5]HH)(CCO)(H)	110.4500	0.000	1	110.4500	0.000	1	112.9580	4.718	3	112.7950	1.802	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(CHH)(H)	114.2120	0.000	2	114.2120	0.000	2	112.9580	4.718	3	112.7950	1.802	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(NCH)(O)	113.2860	0.000	1	113.2860	0.000	1	113.2860	0.000	1	112.7950	1.802	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(H){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]HH)(CCH)(H)	113.6090	0.000	1	113.6090	0.000	1	113.6090	0.000	1	112.7950	1.802	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:2:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:N-2:	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(COO)(NO)	C(C[5]C[5,6a]C[5]H)(CCN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(COO)(NO)	112.3620	0.000	1	112.3620	0.000	1	112.3620	0.000	1	112.3620	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]F)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(F){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CC[6a]H)(COO)	111.6470	0.000	1	111.6470	0.000	1	111.6470	0.000	1	111.6470	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CH3)(O)	116.0220	0.629	3	116.0220	0.395	3	116.0220	0.395	3	114.3165	6.058	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]N)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(CH3)(O)	113.0010	0.000	1	113.0010	0.000	1	113.9240	1.704	2	114.3165	6.058	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHH)(H){1|H<1>,1|O<1>,4|C<3>}	C(CC[5]HH)(CH3)(O)	114.8470	0.000	1	114.8470	0.000	1	113.9240	1.704	2	114.3165	6.058	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]O)(N[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]O)(N[5]C[5]O)(CCHH)(H){1|O<1>,2|C<4>}	C(CC[5]HH)(CCHH)(O)	109.9850	0.000	1	109.9850	0.000	1	109.9850	0.000	1	114.3165	6.058	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	3:4:1:	C[5]-4:C-3:Br-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(OH)	C(C[6a]C[6a]2)(CC[5]BrH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(Br)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CBrCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]BrH)(O)	112.9510	0.000	1	112.9510	0.000	1	112.9510	0.000	1	115.1577	1.687	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[5a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	115.0120	0.000	1	115.0120	0.000	1	115.0120	0.000	1	115.1577	1.687	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	114.9163	0.497	6	115.3387	1.525	13	115.3387	1.525	13	115.1577	1.687	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.2080	0.000	1	115.3387	1.525	13	115.3387	1.525	13	115.1577	1.687	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	116.1162	1.252	6	115.3387	1.525	13	115.3387	1.525	13	115.1577	1.687	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,6a]2O)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(CCHH)(OC)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]2O)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]N[5,6a]N[6a])(CCHH)(OC){1|H<1>,4|C<3>}	C(CC[5]HH)(OC)(O)	113.4415	1.118	2	113.4415	1.250	2	113.4415	1.250	2	113.5431	1.406	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	113.5431	1.406	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5]N[5]O)(COO)(H)2	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]O)(COO)(H)2	C[5](C[5]C[5]C)(N[5]C[5]H)(CCHH)(OH){1|O<1>,1|O<2>}	C(CC[5]HH)(OC)(O)	111.4710	0.000	1	111.4710	0.000	1	113.1927	2.392	3	113.5431	1.406	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5]N[5]O)(COO)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]O)(COO)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CCHH)(OH){2|C<3>}	C(CC[5]HH)(OC)(O)	114.0535	0.582	2	114.0535	0.339	2	113.1927	2.392	3	113.5431	1.406	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5]N[5]O)(COO)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]O)(COO)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]O)(CCHH)(OH){4|C<3>}	C(CC[5]HH)(OC)(O)	114.9530	0.000	1	114.9530	0.000	1	114.9530	0.000	1	113.5431	1.406	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]2O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(OH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]2O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)(OH){2|H<1>,4|C<3>}	C(CC[5]HH)(CHH)(H)	115.0025	0.955	2	115.0025	0.913	2	115.0025	0.913	2	114.6399	0.271	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CHH)(H)	114.3690	0.000	1	114.3690	0.000	1	114.3690	0.000	1	114.6399	0.271	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(CC[5]HH)(CCC)(H)	114.0590	0.000	1	114.0590	0.000	1	114.5077	0.161	3	114.6399	0.271	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CHH)(H)	114.8330	0.000	1	114.7320	0.020	2	114.5077	0.161	3	114.6399	0.271	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(CC[5]HH)(CHH)(H)	114.6310	0.000	1	114.7320	0.020	2	114.5077	0.161	3	114.6399	0.271	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CCHH)(OH){1|C<4>}	C(CC[5]HH)(CCH)(H)	114.5820	0.000	1	114.5820	0.000	1	114.5820	0.000	1	114.6399	0.271	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(CC[5]HH)(CCCH)(O)	114.6620	0.000	1	114.6620	0.000	1	114.5775	0.014	2	113.9207	1.301	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]O)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){2|C<3>,2|H<1>}	C(CC[5]HH)(CH3)(O)	114.4930	0.000	1	114.4930	0.000	1	114.5775	0.014	2	113.9207	1.301	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5,6a]O)2(CCHH)(OH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5,6a]O)2(CCHH)(OH){2|C<3>}	C(CC[5]HH)(CH3)(O)	112.6070	0.000	1	112.6070	0.000	1	112.6070	0.000	1	113.9207	1.301	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OC)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)(CCH)	114.1390	0.000	1	114.1390	0.000	1	115.2410	2.429	2	115.2410	2.429	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)(CHH)	116.3430	0.000	1	116.3430	0.000	1	115.2410	2.429	2	115.2410	2.429	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCHH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.8040	0.000	1	112.8040	0.000	1	112.8040	0.000	1	112.8040	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	3:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C-4:C-3:	C(C[5]C[5,6a]C[5]N)(CC[6a]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(C[6a]C[6a]2)(CC[5]HH)(CCC)	C(C[5]C[5,6a]C[5]N)(CC[6a]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(CCC)	115.3755	0.961	2	115.3755	0.923	2	115.3755	0.923	2	115.3755	0.923	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(CC[5]HH)(OC[6])(O)	C(C[5]C[5,6a]C[5]N)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(OC[6])(O)	114.3950	0.000	1	114.3950	0.000	1	114.3950	0.000	1	113.5812	1.462	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]N[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCHH)(COO){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	115.0440	0.000	1	115.0440	0.000	1	115.0440	0.000	1	113.5812	1.462	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C(CC[5]HH)(OC)(O)	113.6140	0.000	1	113.6140	0.000	1	113.6140	0.000	1	113.5812	1.462	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](C[5]C[5]H)(N[5]C[5]O)(CCHH)(COO){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HH)(OC)(O)	113.5130	0.000	1	113.5130	0.000	1	113.5130	0.000	1	113.5812	1.462	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]N[5]2C)(COO)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5]2C)(COO)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(COO){5|C<3>}	C(CC[5]HH)(OC)(O)	114.5290	0.000	1	114.5290	0.000	1	113.1330	1.972	5	113.5812	1.462	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]N[5]2C)(COO)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5]2C)(COO)(H)2	C[5](N[5]C[6a]N[5])(N[5]C[5]C)(CCHH)(COO){3|C<3>}	C(CC[5]HH)(OC)(O)	112.7840	1.348	4	112.7840	1.817	4	113.1330	1.972	5	113.5812	1.462	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(COO){1|H<1>,1|S<4>,2|C<3>}	C(CC[5]HH)(CHH)(H)	112.9420	0.000	2	112.9420	0.000	2	112.9420	0.000	2	113.2220	0.429	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CCC)(H)	112.9220	0.000	1	112.9220	0.000	1	112.9165	0.000	2	113.2220	0.429	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]N)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CHH)(H)	112.9110	0.000	1	112.9110	0.000	1	112.9165	0.000	2	113.2220	0.429	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:N-3:	C-4:C-3:H-1:	C(C[5]C[5]2N)(CCH)(H)2	C[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)(NCH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2N)(CCH)(H)2	C[5](C[5]C[5]O)(C[5]N[5]O)(CCHH)(NCH){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HH)(CHH)(H)	114.3930	0.000	1	114.3930	0.000	1	114.3930	0.000	1	113.2220	0.429	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.6690	0.000	1	113.6690	0.000	1	115.9610	2.981	4	115.6203	1.707	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)2	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)2{1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	116.1865	0.445	2	116.1865	0.198	2	115.9610	2.981	4	115.6203	1.707	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCHH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	117.8020	0.000	1	117.8020	0.000	1	115.9610	2.981	4	115.6203	1.707	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCHH)(CH3){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	115.2735	0.380	2	115.2735	0.144	2	115.2735	0.144	2	115.6203	1.707	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[5a]-3:C-4:O-1:	C(C[5]C[5]2C)(CC[5a]O)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCHH)2	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5a]O)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]O)(CCHH)2{1|C<4>,1|H<1>,3|C<3>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	114.9510	0.000	1	114.9510	0.000	1	114.9510	0.000	1	115.6203	1.707	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	3:4:2:	C[5]-4:C-3:H-1:H-1:	N[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C-4:N-2:	C(C[5]N[5]2C)(CC[6a]N)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(CH3)	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	C(C[5]N[5]2C)(CC[6a]N)(H)2	C[5](N[5]C[6a]C[5])(N[5]C[6a]N[5])(CCHH)(CH3){5|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(NC[6a])	110.9790	0.000	1	110.9790	0.000	1	110.9790	0.000	1	110.9790	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	3:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-3:C[5]-3:C-4:C-4:	C-3:C-4:C-3:	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C[5](C[5,6]C[5,6,6]C[6])(C[5]O[5]O)(CCHH)2	C(CC[6,6]H)(CC[5]HH)(COO)	C(C[5]C[5,6]C[5]C)(CCC)(H)2	C[5](C[5,6]C[5,6,6]C[6])(C[5]O[5]O)(CCHH)2{1|H<1>,1|O<2>,2|C<4>}	C(CC[6,6]H)(CC[5]HH)(COO)	118.8160	0.000	1	118.8160	0.000	1	118.8160	0.000	1	118.8160	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:1:1:	C[5]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-3:C-4:C-4:	C-4:O-1:O-1:	C(C[5]N[5,6]C[5]C)(COO)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CCHH)2	C(CC[5]HH)(O)2	C(C[5]N[5,6]C[5]C)(COO)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CCHH)2{2|C<3>,2|H<1>}	C(CC[5]HH)(O)2	116.2120	0.000	1	116.2120	0.000	1	116.2120	0.000	1	116.2120	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:H-1:	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH)	C(CC[5]HH)(OH)(H)	C(C[5]C[5,6a]C[5]C)(CHO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(OH)(H)	113.5010	0.000	1	113.5010	0.000	1	113.5010	0.000	1	115.5839	2.919	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(CCHH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(CCHH){1|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	115.4450	0.898	2	115.4450	0.806	2	114.7760	1.746	3	115.5839	2.919	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CCHH)(CH3)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CCHH)(CH3){1|H<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	113.4380	0.000	1	113.4380	0.000	1	114.7760	1.746	3	115.5839	2.919	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:S-2:O-1:	C(C[5]C[5,6a]C[5]C)(COS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH)	C(CC[5]HH)(SC[6a])(O)	C(C[5]C[5,6a]C[5]C)(COS)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH){2|C<3>,2|H<1>}	C(CC[5]HH)(SC[6a])(O)	116.4360	0.000	1	116.4360	0.000	1	116.4360	0.000	1	115.5839	2.919	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5,5]-3:C[6a]-3:C[5]-4:C-4:	C-4:O-2:O-1:	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[6a]C[5])(COO)(H)2	C[5](N[5,5]N[5,5]C[5])(C[6a]C[6a]2)(C[5]C[5]HH)(CCHH){1|O<1>,2|C<4>,3|C<3>,3|H<1>}	C(CC[5]HH)(OC)(O)	117.8110	0.000	1	117.8110	0.000	1	117.8110	0.000	1	115.5839	2.919	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]N[5,6]C[5]C)(COO)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CCHH)2	C(CC[5]HH)(OH)(O)	C(C[5]N[5,6]C[5]C)(COO)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CCHH)2{2|C<3>,2|H<1>}	C(CC[5]HH)(OH)(O)	117.0110	0.000	1	117.0110	0.000	1	117.0110	0.000	1	115.5839	2.919	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-3:C[5,6a]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C[5](C[5,6]C[6,6a]N[5,6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3){1|B<4>,1|H<1>,4|C<3>}	C(CC[5]HH)(CHH)(H)	114.0260	0.000	1	114.0260	0.000	1	114.0260	0.000	1	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]2C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(CC[6a]B)(H)	C(C[5]C[5,6a]2C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(CC[6a]B)(H)	112.9545	2.239	4	112.9545	5.011	4	112.9545	5.011	4	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:Cl-1:	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)2	C(CC[5]HH)(CCH)(Cl)	C(C[5]C[5,6a]C[5]C)(CClC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)2{1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CCH)(Cl)	116.6830	0.150	2	116.6830	0.022	2	116.6830	0.022	2	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:F-1:	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(CC[6a]H)(F)	C(C[5]C[5,6a]C[5]C)(CCF)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]C)(CCHH)(CH3){1|H<1>,2|C<3>}	C(CC[5]HH)(CC[6a]H)(F)	117.1470	0.000	1	117.1470	0.000	1	117.1470	0.000	1	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CCHO)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CCHO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CHH)(H)	113.2300	0.000	1	113.2300	0.000	1	113.7578	3.183	14	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)2	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)2{2|C<3>,2|H<1>}	C(CC[5]HH)(CCH)(H)	113.0580	3.301	2	113.0580	10.895	2	113.7578	3.183	14	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(CCH)(H)	115.2178	0.476	6	115.2178	0.226	6	113.7578	3.183	14	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCHH){1|H<1>,2|C<3>}	C(CC[5]HH)(CCH)(H)	113.2707	0.290	3	113.2707	0.084	3	113.7578	3.183	14	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH){1|H<1>,2|C<3>}	C(CC[5]HH)(CCH)(H)	111.0720	0.000	2	111.0720	0.000	2	113.7578	3.183	14	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:N-3:O-1:	C(C[5]C[5,6a]C[5]C)(CNO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CCHH)(CH3)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5,6a]C[5]C)(CNO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CCHH)(CH3){2|C<3>,2|H<1>}	C(CC[5]HH)(NCH)(O)	113.2280	0.000	1	113.2280	0.000	1	113.2280	0.000	1	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]HH)(CCO)(H)	118.3020	0.000	1	118.3020	0.000	1	114.6628	5.851	5	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCHH){1|C<3>}	C(CC[5]HH)(CCH)(H)	114.0730	0.407	2	114.0730	0.166	2	114.6628	5.851	5	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCHH){1|C<3>}	C(CC[5]HH)(CC[6a]H)(H)	113.4330	2.505	2	113.4330	6.273	2	114.6628	5.851	5	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CCHH)2{1|C<4>,1|H<1>}	C(CC[5]HH)(CHH)(H)	114.5350	0.000	1	114.5350	0.000	1	114.5350	0.000	1	114.1394	3.995	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:2:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:C-3:O-2:	C(C[5]C[5,6a]2C)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(CCH)(OIr)	C(C[5]C[5,6a]2C)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(CCH)(OIr)	118.1440	0.000	1	118.1440	0.000	1	118.1440	0.000	1	118.1440	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)(CF3)	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]H)(CCHH)(CF3){1|H<1>,3|C<3>}	C(CC[5]HH)(CC[6a]H)(COO)	111.8070	0.069	2	111.8070	0.005	2	111.8070	0.005	2	114.6080	15.596	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:C-3:	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5,6a]O)2(CCHH)2	C(CC[5]HH)(CC[6a]H)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5,6a]O)2(CCHH)2{2|C<3>}	C(CC[5]HH)(CC[6a]H)(COO)	117.4090	3.924	2	117.4090	15.401	2	117.4090	15.401	2	114.6080	15.596	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6a]C[5]C)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH){2|C<3>,2|H<1>}	C(CC[5]HH)(CH3)(O)	113.9670	0.000	1	113.9670	0.000	1	113.9670	0.000	1	113.9670	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:P-4:C-3:	C(C[5]C[5,6a]2C)(CCP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(PC3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(PC3)(CBH)	119.3030	0.000	1	119.3030	0.000	1	119.4180	0.026	2	117.4402	11.703	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:P-4:C-3:	C(C[5]C[5,6a]2C)(CCP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2	C(CC[5]HH)(PC[6a]3)(CBH)	C(C[5]C[5,6a]2C)(CCP)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CCHH)2{2|H<1>,4|C<3>}	C(CC[5]HH)(PC[6a]3)(CBH)	119.5330	0.000	1	119.5330	0.000	1	119.4180	0.026	2	117.4402	11.703	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:C-3:	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCHH){1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)(CCH)	113.8925	1.372	2	113.8925	1.884	2	114.5797	2.358	3	117.4402	11.703	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-4:C-3:	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CH3)(CHP)	C(C[5]C[5,6a]C[5]C)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCHH){1|H<1>,2|C<3>}	C(CC[5]HH)(CH3)(CHP)	115.9540	0.000	1	115.9540	0.000	1	114.5797	2.358	3	117.4402	11.703	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:3:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-4:C-3:	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]C)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]HH)(CH3)(CCC)	122.0660	0.000	1	122.0660	0.000	1	122.0660	0.000	1	117.4402	11.703	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:3:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[6]-4:C[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]C[6])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]2H)(C[5]N[5]O)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]C[6])(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]2H)(C[5]N[5]O)(CCHH){1|H<1>,7|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.4470	0.000	1	113.4470	0.000	1	113.4470	0.000	1	113.4470	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:3:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]2)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]2)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]C)(C[5]N[5]O)(CCHH){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(CC[5]HH)(OC)(O)	113.7193	0.626	4	113.7193	0.392	4	113.7193	0.392	4	113.7193	0.392	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.7590	0.000	1	111.7590	0.000	1	112.5137	0.678	3	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]HH)(CCHH)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.8910	0.709	2	112.8910	0.502	2	112.5137	0.678	3	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H){1|C<4>,1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.8057	1.686	7	112.6757	2.572	8	112.4463	2.237	10	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]C[5]H)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.7660	0.000	1	112.6757	2.572	8	112.4463	2.237	10	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H){1|C<4>,1|O<1>,2|H<1>,5|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.4140	0.000	1	111.5285	0.026	2	112.4463	2.237	10	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]C[5]2)(CCHH)(H){1|H<1>,1|O<1>,6|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.6430	0.000	1	111.5285	0.026	2	112.4463	2.237	10	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	115.4360	0.000	1	115.4360	0.000	1	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){1|C<4>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	115.1280	0.701	2	113.8249	2.144	9	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){1|S<2>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.8427	1.036	3	113.8249	2.144	9	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|C<3>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.9100	1.653	4	113.8249	2.144	9	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.7695	0.655	2	112.7695	0.430	2	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	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>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.0990	0.000	1	112.0990	0.000	1	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(H){2|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.7840	0.000	1	112.7840	0.000	1	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CCHH)(H){1|H<1>,1|S<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.7070	0.372	2	112.7070	0.138	2	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H){1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.5990	0.000	1	112.5990	0.000	1	113.4291	1.747	17	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.0950	0.000	1	112.0950	0.000	1	112.0950	0.000	1	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.0325	1.466	2	113.0325	2.149	2	112.2823	1.681	4	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]S[6])(C[5]C[5]HH)(CCHH)(H){1|O<2>,2|C<3>,2|H<1>,2|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	110.9650	0.000	1	110.9650	0.000	1	112.2823	1.681	4	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]N[5,6]C[5]H)(CC[6a]O)(H)2	C[5](N[5,6]C[5,6]S[6])(C[5]N[5]HH)(CCHH)(H){1|C<3>,1|H<1>,1|O<2>,1|S<4>,2|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.0990	0.000	1	112.0990	0.000	1	112.2823	1.681	4	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(H){2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.0660	0.000	1	113.0660	0.000	1	113.0660	0.000	1	112.9052	1.827	36	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5a]C[5]H)(COO)(H)2	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5a]C[5]H)(COO)(H)2	C[5](C[5,5a]C[5,5a]N[5a])(C[5]C[5]HN)(CCHH)(H){2|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	113.5290	0.000	1	113.5290	0.000	1	113.5290	0.000	1	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]N[5]C)(CCHH)(H){1|O<2>,2|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	116.8180	0.000	1	116.8180	0.000	1	116.8180	0.000	1	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCHH)(H){1|O<2>,3|H<1>,4|C<3>}	C(CC[5]HH)(OC)(O)	111.1050	0.000	1	111.1050	0.000	1	113.0870	7.857	2	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,6]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5]C[6]2)(CCHH)(H){2|H<1>,2|N<3>,2|O<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	115.0690	0.000	1	115.0690	0.000	1	113.0870	7.857	2	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){2|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	112.4520	0.000	1	112.4520	0.000	1	113.3705	0.309	6	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CCHH)(H){2|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	112.9400	0.000	1	112.9400	0.000	1	113.3705	0.309	6	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|N<2>,2|C<3>}	C(CC[5]HH)(OC)(O)	113.5110	0.000	1	113.5110	0.000	1	113.3705	0.309	6	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(OH)(O)	113.8530	0.000	1	113.8530	0.000	1	113.3705	0.309	6	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6a]C[5]H)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(H){1|H<1>,6|C<3>}	C(CC[5]HH)(OH)(O)	113.7335	0.049	2	113.7335	0.002	2	113.3705	0.309	6	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[6a]N[5])(C[5]O[5]CO)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[6a]N[5])(C[5]O[5]CO)(CCHH)(H){2|C<3>}	C(CC[5]HH)(OC)(O)	111.4235	0.996	2	111.4235	0.993	2	111.4235	0.993	2	113.2992	2.726	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,5]H)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5]N[5]O[5])(CCHH)(H){1|O<2>,1|S<4>,3|C<3>,3|H<1>}	C(CC[5]HH)(CHH)(H)	113.4160	0.000	1	113.4160	0.000	1	113.4160	0.000	1	113.8697	0.745	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(CCO)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(H){2|C<3>,3|H<1>}	C(CC[5]HH)(CCO)(O)	113.3280	0.000	1	113.3280	0.000	1	113.3280	0.000	1	113.8697	0.745	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]N[5,5]C[5]H)(CCH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]N[5,5]C[5]H)(CCH)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HO)(CCHH)(H){2|C<4>,5|H<1>}	C(CC[5]HH)(CHH)(H)	114.8650	0.000	1	114.8650	0.000	1	114.8650	0.000	1	113.8697	0.745	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6])(C[5]C[5]HH)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[5]HH)(CC[6]H)(CH3)	110.1020	0.202	2	110.1020	0.041	2	110.1020	0.041	2	110.1020	0.041	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(CC3)(O)	C(C[5]C[5,6a]C[5]H)(CCO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]CH)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(CC3)(O)	112.2310	0.000	1	112.2310	0.000	1	112.2310	0.000	1	113.4260	2.856	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]N[5,5]C[5]H)(CCO)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]N[5,5]C[5]H)(CCO)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[5]HH)(CCHH)(O)	114.6210	0.000	1	114.6210	0.000	1	114.6210	0.000	1	113.4260	2.856	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:4:2:	C[5]-4:C-3:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:C-4:N-2:	C(C[5]N[5,5]C[5]H)(CCN)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(NN)	C(C[5]N[5,5]C[5]H)(CCN)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CCHH)(H){3|C<4>,4|H<1>}	C(CC[5]HH)(CCHH)(NN)	116.0030	0.000	1	116.0030	0.000	1	116.0030	0.000	1	116.0030	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,5a]C[5]H)(CCC)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCHH)(H){1|C<4>,1|H<1>,3|C<3>}	C(CC[5]HH)(CH3)(CHH)	115.9920	0.000	1	115.9920	0.000	1	115.9920	0.000	1	114.9925	1.998	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H)	C(CC[5]HH)(CH3)(CHH)	C(C[5]N[5,6]C[5]H)(CCC)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HO)(CCHH)(H){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]HH)(CH3)(CHH)	113.9930	0.000	1	113.9930	0.000	1	113.9930	0.000	1	114.9925	1.998	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:2:	4:2:1:	C[5]-4:C-3:F-1:F-1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(COO)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH)	C(CC[5]FF)(OC)(O)	C(C[5]C[5,6a]C[5]O)(COO)(F)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCFF)(OH){2|C<3>,3|H<1>}	C(CC[5]FF)(OC)(O)	114.0425	0.237	2	114.0425	0.056	2	114.0425	0.056	2	114.0425	0.056	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6a]C[5]O)(CCC)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CC)(CCHH)(OH){2|C<3>,3|H<1>}	C(CC[5]HH)(CH3)(CHH)	114.8890	0.000	1	114.8890	0.000	1	114.8890	0.000	1	114.8890	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:C-3:	C-4:O-2:O-1:	C(C[5]N[5,5]C[5]C)(COO)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]N[5,5]C[5]C)(COO)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]CH)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,4|H<1>}	C(CC[5]HH)(OC)(O)	114.7850	0.000	1	114.7850	0.000	1	114.7850	0.000	1	114.1715	0.753	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](N[5]C[5]O[5])(C[5]C[5]HH)(CCHH)(COO){1|C<4>,2|H<1>,2|O<2>}	C(CC[5]HH)(OC)(O)	113.5580	0.000	1	113.5580	0.000	1	113.5580	0.000	1	114.1715	0.753	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCHH)(CNO){2|C<3>,4|H<1>}	C(CC[5]HH)(CHH)(H)	112.4920	0.000	1	112.4920	0.000	1	112.4920	0.000	1	112.4920	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:4:	3:4:3:	C[5]-4:C-3:H-1:H-1:	C[5a]-3:C[5]-4:C[5]-4:C-4:	C[6a]-3:C-4:C-3:	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH)	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	C(C[5]C[5a]C[5]2)(CC[6a]C)(H)2	C[5](C[5a]C[5a]2)(C[5]C[5]HH)(C[5]N[5]HH)(CCHH){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	115.8630	0.000	1	115.8630	0.000	1	115.8630	0.000	1	115.8630	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:4:	4:1:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:O-1:O-1:	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(CH3)	C(CC[5]HH)(O)2	C(C[5]C[5,6a]C[5]C)(COO)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]2O[5])(CCHH)(CH3){1|H<1>,6|C<3>}	C(CC[5]HH)(O)2	112.5100	0.000	1	112.5100	0.000	1	112.5100	0.000	1	112.5100	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]B[5]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,2|C<3>,2|O<2>}	C(CC[5]HH)(CHH)(H)	114.3360	0.000	1	114.3360	0.000	1	114.2833	0.007	3	114.2833	0.007	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]N[5])(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]B[5]N[5])(CCHH)(CH3){1|C<4>,1|H<1>,2|O<2>,4|C<3>}	C(CC[5]HH)(CHH)(H)	114.3280	0.000	1	114.3280	0.000	1	114.2833	0.007	3	114.2833	0.007	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	3:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CCH)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,4|C<3>}	C(CC[5]HH)(CHH)(H)	114.1860	0.000	1	114.1860	0.000	1	114.2833	0.007	3	114.2833	0.007	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	N[6]-3:C-4:S-1:	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H)	C(N[6]C[6]2)(CC[5]HH)(S)	C(C[5]C[5,5]O[5]H)(CN[6]S)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(H){1|O<2>,2|C<4>,2|H<1>}	C(N[6]C[6]2)(CC[5]HH)(S)	117.5485	1.037	2	117.5485	1.076	2	117.5485	1.076	2	115.9047	8.645	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]O[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5,6a]HH)(O[5]C[5,6a])(CCHH)(H){2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.6170	0.000	1	112.6170	0.000	1	112.6170	0.000	1	115.9047	8.645	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	3:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-3:C-4:C-3:	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[6a]Cl)(CC[5]HH)(CNO)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){4|H<1>}	C(CC[6a]Cl)(CC[5]HH)(CNO)	114.3340	0.000	1	114.3340	0.000	1	114.3340	0.000	1	114.3340	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:S-2:O-1:	C(C[5]C[5]O[5]H)(COS)(Br)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CBrCH)(H)	C(CC[5]BrH)(SC[6a])(O)	C(C[5]C[5]O[5]H)(COS)(Br)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CBrCH)(H){2|C<4>}	C(CC[5]BrH)(SC[6a])(O)	112.1340	0.000	1	112.1340	0.000	1	112.1340	0.000	1	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:F-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(F)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCFH)(H)	C(CC[5]FH)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(F)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCFH)(H){1|C<3>,2|C<4>}	C(CC[5]FH)(OH)(O)	111.1770	0.000	1	111.1770	0.000	1	111.1770	0.000	1	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]O[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C(CC[5]HH)(OC)(O)	116.1910	2.428	2	116.1910	5.896	2	116.1910	5.896	2	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:O-1:	C(C[5]C[5]O[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(NC)(O)	C(C[5]C[5]O[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){4|H<1>}	C(CC[5]HH)(NC)(O)	110.1370	0.000	1	110.1370	0.000	1	110.1370	0.000	1	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5,6]HN)(O[5]C[5,6])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(OC)(O)	114.7350	0.000	1	114.7350	0.000	1	114.0108	3.511	4	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){4|H<1>}	C(CC[5]HH)(OC)(O)	115.9900	0.000	1	115.9900	0.000	1	114.0108	3.511	4	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]SiH)(O[5]C[5,5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(H)2	C[5](C[5]C[5]SiH)(O[5]C[5,5])(CCHH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	112.6590	1.561	2	112.6590	2.438	2	114.0108	3.511	4	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]S[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]S[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(S[5]C[5])(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(OC)(O)	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	113.4030	5.804	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:F-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(F)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCFH)(H)	C(CC[5]FH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(F)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCFH)(H){2|C<3>}	C(CC[5]FH)(CHH)(H)	111.4940	0.899	2	111.4940	0.809	2	111.4940	0.809	2	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5,6]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5,6]O[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(O[5]C[5])(CCHH)(H){3|H<1>,4|C<4>}	C(CC[5]HH)(CCH)(H)	112.6970	0.000	1	112.6970	0.000	1	112.6970	0.000	1	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCH)(H)	115.3945	1.125	2	116.2157	11.352	4	116.2157	11.352	4	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]HH)(CCH)(H)	120.9160	0.000	1	116.2157	11.352	4	116.2157	11.352	4	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]O[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){3|C<4>,4|H<1>}	C(CC[5]HH)(CCH)(H)	113.1580	0.000	1	116.2157	11.352	4	116.2157	11.352	4	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(CCHH)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6,6]C[6]C)(O[5]C[5,6])(CCHH)(H){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]HH)(CCH)(O)	114.5330	0.000	1	114.5330	0.000	1	114.5330	0.000	1	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CHH)(H)	112.7650	0.000	1	111.7410	2.097	2	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|S<4>,3|H<1>}	C(CC[5]HH)(CHH)(H)	110.7170	0.000	1	111.7410	2.097	2	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|C<2>,3|H<1>}	C(CC[5]HH)(CCH)(H)	110.5800	0.000	1	111.3344	0.456	5	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCH)(H)	111.5230	0.609	4	111.3344	0.456	5	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CHH)(H)	116.0385	0.938	2	116.0385	0.880	2	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]N[5]CH)(O[5]C[5])(CCHH)(H){1|O<1>,1|S<4>}	C(CC[5]HH)(CHH)(H)	114.5520	0.000	1	114.5520	0.000	1	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(CC[5]HH)(CCH)(H)	113.2760	0.000	1	113.2760	0.000	1	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(CCH)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(CC[5]HH)(CC[6a]H)(H)	112.7572	2.724	4	112.7572	7.421	4	112.7392	4.591	15	113.3117	6.648	23	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[3,5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CC[5a]H)(CH3)	C(C[5]C[3,5]O[5]H)(CCC)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<1>}	C(CC[5]HH)(CC[5a]H)(CH3)	112.3600	0.000	1	112.3600	0.000	1	112.3600	0.000	1	114.5217	8.312	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]N[5]H)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCHH)(H)	C(CC[5]HH)(CC[6a]H)(CHHO)	C(C[5]C[5]N[5]H)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]N[5])(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CC[6a]H)(CHHO)	115.6025	3.101	2	115.6025	9.614	2	115.6025	9.614	2	114.5217	8.312	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,5]O[5]H)(CCO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,5]O[5]H)(CCO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C(CC[5]HH)(CCHH)(O)	114.6180	0.000	1	114.6180	0.000	1	114.6180	0.000	1	113.6688	4.631	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCHH)(O)	112.9770	0.000	1	112.9770	0.000	1	112.8165	0.052	2	113.6688	4.631	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(O)	C(C[5]C[5,6]O[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CCHO)(O)	112.6560	0.000	1	112.6560	0.000	1	112.8165	0.052	2	113.6688	4.631	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(H){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]HH)(CCHH)(O)	113.9995	3.358	4	113.9995	11.275	4	113.7947	6.910	6	113.6688	4.631	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]C[5]HN)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CH3)(O)	113.7190	0.000	1	113.7190	0.000	1	113.7947	6.910	6	113.6688	4.631	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CClHH)(O)	C(C[5]C[5]O[5]H)(CCO)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CCHH)(H){2|C<4>}	C(CC[5]HH)(CClHH)(O)	113.0510	0.000	1	113.0510	0.000	1	113.7947	6.910	6	113.6688	4.631	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:N-2:	C(C[5]C[5]O[5]H)(CCN)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(NN)	C(C[5]C[5]O[5]H)(CCN)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CCHH)(H){2|H<1>}	C(CC[5]HH)(CH3)(NN)	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCHO)(CHH)	114.0380	0.000	1	114.0380	0.000	1	114.1144	7.389	9	113.2785	9.827	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,2|H<1>,3|C<4>}	C(CC[5]HH)(CH3)(CCH)	110.7425	0.639	2	113.2610	8.240	6	114.1144	7.389	9	113.2785	9.827	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	C(CC[5]HH)(CH3)(CCH)	115.0870	0.000	1	113.2610	8.240	6	114.1144	7.389	9	113.2785	9.827	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|O<1>,2|H<1>,3|C<4>}	C(CC[5]HH)(CH3)(CCH)	114.3313	3.266	3	113.2610	8.240	6	114.1144	7.389	9	113.2785	9.827	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]O[5]H)(CCC)(H)2	C[5](C[5,6]C[5,6]C[6]H)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HH)(CH3)(CHH)	116.7130	0.184	2	116.7130	0.034	2	114.1144	7.389	9	113.2785	9.827	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<3>,1|O<1>}	C(CC[5]HH)(CH3)(CCH)	111.0270	0.000	1	109.5165	4.563	2	109.5165	4.563	2	113.2785	9.827	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]O[5]H)(CCC)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CH3)(CCH)	108.0060	0.000	1	109.5165	4.563	2	109.5165	4.563	2	113.2785	9.827	11	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5]O[5]O)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]O)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(OH){1|O<1>,2|C<4>}	C(CC[5]HH)(OC)(O)	112.5260	0.000	1	112.5260	0.000	1	112.5260	0.000	1	112.5260	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5]O[5]O)(CCH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(OH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]O)(CCH)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CCHH)(OH){1|O<2>,3|C<4>}	C(CC[5]HH)(CCH)(H)	115.1860	1.758	2	115.1860	3.090	2	115.1860	3.090	2	115.1860	3.090	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:N-3:	C-4:O-2:O-1:	C(C[5]C[5,5]O[5]N)(COO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CCHH)(NCH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]N)(COO)(H)2	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(CC[5]HH)(OC)(O)	112.7850	0.000	1	112.7850	0.000	1	112.7850	0.000	1	113.7692	2.136	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]CH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C(CC[5]HH)(OC)(O)	113.1990	0.523	2	113.1990	0.274	2	114.0973	2.558	3	113.7692	2.136	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(COO){1|O<1>,2|H<1>}	C(CC[5]HH)(OH)(O)	115.8940	0.000	1	115.8940	0.000	1	114.0973	2.558	3	113.7692	2.136	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:O[5]-2:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]Cr)(O[5]Si[5])(CCHH)(CCH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]O[5]C)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]Cr)(O[5]Si[5])(CCHH)(CCH){1|H<1>,4|C<4>}	C(CC[5]HH)(CHH)(H)	113.8940	0.000	1	113.8940	0.000	1	113.8940	0.000	1	114.3080	0.343	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-2:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO)	C(CC[5]HH)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]S[5]HH)(N[5]C[5])(CCHH)(COO){1|C<3>}	C(CC[5]HH)(CC[6a]H)(H)	114.7220	0.000	1	114.7220	0.000	1	114.7220	0.000	1	114.3080	0.343	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5,5]O[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]O[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(O[5]C[5])(CCHH)2{1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(CC[5]HH)(OC)(O)	112.1640	0.000	1	112.1640	0.000	1	112.1640	0.000	1	112.9193	1.171	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCHH)(CH3){1|C<3>,1|H<1>,2|C<4>}	C(CC[5]HH)(OH)(O)	111.9690	0.000	1	111.9690	0.000	1	113.1410	2.747	2	112.9193	1.171	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2	C(CC[5]HH)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(H)2	C[5](C[5]C[5]HH)(O[5]O[5])(CCHH)2{2|C<4>}	C(CC[5]HH)(OC)(O)	114.3130	0.000	1	114.3130	0.000	1	113.1410	2.747	2	112.9193	1.171	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:S-2:O-1:	C(C[5]C[5]O[5]C)(COS)(H)2	C[5](C[5]C[5,6]HH)(O[5]O[5])(CCHH)(CH3)	C(CC[5]HH)(SC[5,6])(O)	C(C[5]C[5]O[5]C)(COS)(H)2	C[5](C[5]C[5,6]HH)(O[5]O[5])(CCHH)(CH3){2|C<4>}	C(CC[5]HH)(SC[5,6])(O)	113.2310	0.000	1	113.2310	0.000	1	113.2310	0.000	1	112.9193	1.171	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(CCHH){2|C<4>,2|H<1>}	C(CC[5]HH)(CCC)(H)	114.9030	0.000	1	114.9030	0.000	1	114.0267	7.713	3	114.0267	7.713	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CCHH)(CH3){1|O<1>,2|H<1>}	C(CC[5]HH)(CCH)(H)	110.9170	0.000	1	110.9170	0.000	1	114.0267	7.713	3	114.0267	7.713	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:2:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]O[5]C)(CCH)(H)2	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCHH)(CC3){1|C<3>,1|C<4>,1|O<1>}	C(CC[5]HH)(CCC)(H)	116.2600	0.000	1	116.2600	0.000	1	114.0267	7.713	3	114.0267	7.713	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6a]C[5,5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|C<4>,1|H<1>,1|O<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.1430	0.000	1	113.1430	0.000	1	113.1430	0.000	1	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[5a]-3:C-4:O-1:	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H)	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	C(C[5]C[5,5]C[5]H)(CC[5a]O)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]O)(CCHH)(H){1|C<4>,1|O<2>,3|H<1>}	C(C[5a]C[5a]S[5a])(CC[5]HH)(O)	113.1890	0.000	1	113.1890	0.000	1	113.1890	0.000	1	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5]N[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]S)(CCHH)(H){1|N<3>,1|O<1>,2|C<3>,4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.7540	0.000	1	111.7540	0.000	1	111.7540	0.000	1	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,6]C[5]H)(CC[6a]O)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H){1|C<3>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.6410	0.000	1	112.6410	0.000	1	112.6410	0.000	1	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){1|H<1>,1|O<2>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.6270	1.000	3	112.6270	1.000	3	112.4170	2.177	5	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){1|C<4>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.8880	0.000	1	113.8880	0.000	1	112.4170	2.177	5	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]N)(CCHH)(H){1|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	110.3160	0.000	1	110.3160	0.000	1	112.4170	2.177	5	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	114.4950	0.987	2	114.4950	0.974	2	112.5210	3.601	5	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	110.6840	0.000	1	110.6840	0.000	1	112.5210	3.601	5	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]S)(CCHH)(H){1|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.4655	0.183	2	111.4655	0.034	2	112.5210	3.601	5	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(N[5]C[5]2)(CC[5]HH)(O)	C(C[5]C[5]N[5]H)(CN[5]O)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CC[5]HH)(O)	111.9110	0.099	2	111.9110	0.010	2	111.9110	0.010	2	112.4524	1.686	16	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	3:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	C(C[5]C[5]N[5]H)(CC[6a]C)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(CHH)	110.0270	0.000	1	110.0270	0.000	1	110.0270	0.000	1	110.0270	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	B[5,5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]B[5,5]N[5]H)(COO)(H)2	C[5](B[5,5]O[5]3)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]B[5,5]N[5]H)(COO)(H)2	C[5](B[5,5]O[5]3)(N[5]C[5]C)(CCHH)(H){1|C<3>,2|C<4>}	C(CC[5]HH)(OC)(O)	117.7850	0.000	1	117.7850	0.000	1	117.7850	0.000	1	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:N-2:H-1:	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(NN)(H)	C(C[5]C[5,5,6]C[5]H)(CHN)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(C[5]C[5]H)(CCHH)(H){1|C<3>,2|C<4>,3|H<1>}	C(CC[5]HH)(NN)(H)	114.2110	0.000	1	114.2110	0.000	1	114.2110	0.000	1	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(CC[5]HH)(OC)(O)	113.6860	0.427	2	113.6860	0.182	2	113.0880	0.539	4	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,5|C<3>}	C(CC[5]HH)(OC)(O)	112.4900	0.075	2	112.4900	0.006	2	113.0880	0.539	4	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	C[5](C[5,5]C[3x5]C[5]H)(N[5]C[5]S)(CCHH)(H){1|C<3>,2|H<1>,4|C<4>}	C(CC[5]HH)(OC)(O)	111.6067	0.456	3	111.6067	0.208	3	111.9720	0.489	5	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]H)(COO)(H)2	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]H)(COO)(H)2	C[5](C[5,5]N[5,5]C[5]H)(N[5]C[6a]C[5])(CCHH)(H){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(OC)(O)	112.5200	0.734	2	112.5200	0.539	2	111.9720	0.489	5	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,3|H<1>}	C(CC[5]HH)(OC)(O)	113.1450	0.000	1	113.1450	0.000	1	113.2203	1.122	3	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(H){2|C<4>,3|H<1>}	C(CC[5]HH)(OH)(O)	112.2010	0.000	1	112.2010	0.000	1	113.2203	1.122	3	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	C(CC[5]HH)(OC)(O)	114.3150	0.000	1	114.3150	0.000	1	113.2203	1.122	3	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]N[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6]N[5]H)(COO)(H)2	C[5](C[5,6]C[5,6]O[6]H)(N[5]C[5,6]S)(CCHH)(H){2|C<3>,3|H<1>}	C(CC[5]HH)(OC)(O)	113.0600	0.000	1	113.0600	0.000	1	113.0600	0.000	1	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:N-2:H-1:	C(C[5]C[5]2H)(CHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2H)(CHN)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(NN)(H)	111.0810	0.000	1	111.0810	0.000	1	111.0810	0.000	1	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6]CC)(C[5]N[5,6]O)(CCHH)(H){1|C<3>,1|C<4>}	C(CC[5]HH)(OH)(O)	115.0870	0.000	1	115.0870	0.000	1	113.7784	1.027	5	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(H){2|C<3>}	C(CC[5]HH)(OH)(O)	112.6820	0.000	1	112.6820	0.000	1	113.7784	1.027	5	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(CC[5]HH)(OH)(O)	114.4460	0.000	1	114.4460	0.000	1	113.7784	1.027	5	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]N[5,6]HH)(C[5]C[5,6]C)(CCHH)(H){2|C<3>}	C(CC[5]HH)(OC)(O)	112.9140	0.000	1	112.9140	0.000	1	113.7784	1.027	5	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CCHH)(H){2|H<1>}	C(CC[5]HH)(OC)(O)	113.7630	0.000	1	113.7630	0.000	1	113.7784	1.027	5	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(CC[5]HH)(OC)(O)	111.4220	0.618	2	111.4220	0.382	2	111.5932	1.129	9	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]S)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(OC)(O)	111.8470	0.000	1	111.8470	0.000	1	111.5932	1.129	9	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){4|H<1>}	C(CC[5]HH)(OH)(O)	110.2310	0.000	1	110.2310	0.000	1	111.5932	1.129	9	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){1|C<3>,1|N<3>,2|H<1>}	C(CC[5]HH)(OC)(O)	112.8930	0.000	1	112.8930	0.000	1	111.5932	1.129	9	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[5]HN)(N[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(OC)(O)	109.9920	0.000	1	109.9920	0.000	1	111.5932	1.129	9	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]S)(CCHH)(H){1|O<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	112.3940	1.056	2	112.3940	1.116	2	111.5932	1.129	9	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]H)(CCHH)(H){1|H<1>,1|O<1>}	C(CC[5]HH)(OC)(O)	111.7440	0.000	1	111.7440	0.000	1	111.5932	1.129	9	112.7080	2.440	30	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:F-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(F)(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCFH)(H)	C(CC[5]FH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(F)(H)	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCFH)(H){1|O<1>,4|C<3>}	C(CC[5]FH)(NCH)(O)	112.0555	0.645	4	112.0555	0.416	4	112.0555	0.416	4	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[3x5,6]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[3x5,6]N[5]H)(CCH)(H)2	C[5](C[3x5,6]C[5,5,6]C[5,6]O[5,5])(N[5]C[5]C)(CCHH)(H){1|C<3>,1|O<1>,2|C<4>,2|H<1>}	C(CC[5]HH)(CHH)(H)	113.3650	0.000	1	113.3650	0.000	1	113.3650	0.000	1	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(C[5]C[5,5,6]O)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C[5](C[5,5,6]C[3x5,6]C[5,5,6]H)(C[5]C[5,5,6]O)(CCHH)(H){3|H<1>,4|C<4>}	C(CC[5]HH)(CHH)(H)	112.5855	0.962	2	112.5855	0.926	2	112.5855	0.926	2	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H)	C(CC[5]HH)(NC[6a]H)(O)	C(C[5]C[5,6a]C[5,5]H)(CNO)(H)2	C[5](C[5,5]C[5,6a]C[5]O[5])(C[5,6a]C[5,6a]C[6a])(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C(CC[5]HH)(NC[6a]H)(O)	112.5590	0.000	1	112.5590	0.000	1	112.5590	0.000	1	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5,5]C[5]H)(CNO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(NCC)(O)	C(C[5]C[5,5]C[5]H)(CNO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]H)(CCHH)(H){2|C<4>,4|H<1>}	C(CC[5]HH)(NCC)(O)	111.8930	0.178	2	111.8930	0.032	2	111.8930	0.032	2	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5,5]N[5]H)(CNO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(H)	C(CC[5]HH)(NHH)(O)	C(C[5]C[5,5]N[5]H)(CNO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(H){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]HH)(NHH)(O)	113.1230	0.000	1	113.1230	0.000	1	113.1230	0.000	1	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(H){1|C<3>,1|H<1>,4|C<4>}	C(CC[5]HH)(CCH)(H)	115.7630	0.000	1	115.7630	0.000	1	114.7810	1.346	3	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]Cr)(C[5]C[5]C)(CCHH)(H){2|C<4>,2|H<1>}	C(CC[5]HH)(CHH)(H)	113.5010	0.000	1	113.5010	0.000	1	114.7810	1.346	3	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5a,6]N[5,6]C)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>}	C(CC[5]HH)(CCC)(H)	115.0790	0.000	1	115.0790	0.000	1	114.7810	1.346	3	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,1|O<2>}	C(CC[5]HH)(CCC)(H)	115.2170	0.000	1	115.2170	0.000	1	115.6278	8.384	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]C)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(CC[5]C)(H)	117.0700	0.000	1	117.0700	0.000	1	115.6278	8.384	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCH)(H)	113.4425	1.462	2	113.4425	2.136	2	115.6278	8.384	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCHH)(H){1|Si<4>,1|C<4>,1|H<1>}	C(CC[5]HH)(CCH)(H)	119.7950	0.559	2	119.7950	0.312	2	115.6278	8.384	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C(CC[5]HH)(CC[5]C)(H)	116.2340	0.000	1	116.2340	0.000	1	115.6278	8.384	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(H){1|H<1>,1|S<4>}	C(CC[5]HH)(CCH)(H)	111.8180	0.000	1	111.8180	0.000	1	115.6278	8.384	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCC)(H)	113.8360	0.000	1	113.8360	0.000	1	115.6278	8.384	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CCHH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CHH)(H)	112.1860	0.527	3	112.1860	0.277	3	112.6639	2.374	7	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	C(CC[5]HH)(CC[6a]2)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CC[6a]2)(H)	112.5625	0.460	2	112.5625	0.212	2	112.6639	2.374	7	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(CCH)(H)	115.8730	0.000	1	115.8730	0.000	1	112.6639	2.374	7	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]H)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CHH)(H)	111.0910	0.000	1	111.0910	0.000	1	112.6639	2.374	7	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(CC[5]HH)(CBrC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CBrC)(O)	115.4160	0.626	2	115.4160	0.392	2	113.8353	1.653	11	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCC)(O)	114.7247	0.777	3	114.7247	0.603	3	113.8353	1.653	11	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCH)(O)	112.5330	0.135	3	112.5330	0.018	3	113.8353	1.653	11	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H)	C(CC[5]HH)(CCO)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]C)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCO)(O)	112.8025	0.531	2	112.8025	0.282	2	113.8353	1.653	11	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5,6a]HN)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(CC[5]HH)(CCH)(O)	113.9780	0.000	1	113.9780	0.000	1	113.8353	1.653	11	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CCHH)(H){2|C<3>}	C(CC[5]HH)(NCH)(O)	112.2075	1.063	2	112.2075	1.130	2	113.6726	7.396	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]HH)(NCH)(O)	120.5170	0.000	1	116.0790	39.392	2	113.6726	7.396	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(NCH)(O)	111.6410	0.000	1	116.0790	39.392	2	113.6726	7.396	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[6a]2O[5])(N[5]C[5]C)(CCHH)(H){1|O<1>,4|C<3>}	C(CC[5]HH)(NCH)(O)	113.5507	0.504	4	113.5507	0.254	4	113.6726	7.396	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(H)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]N[5]H)(CNO)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(H){5|C<3>}	C(CC[5]HH)(NCH)(O)	112.2770	0.000	1	112.2770	0.000	1	113.6726	7.396	9	113.7021	4.656	50	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:2:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:O-2:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCH)(OSi)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H){2|C<4>,3|C<3>}	C(CC[5]HH)(CCH)(OSi)	115.6090	0.000	1	115.6090	0.000	1	115.6090	0.000	1	115.6090	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:C-3:	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CC[6]H)(CHO)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]HH)(CC[6]H)(CHO)	112.6930	0.000	1	112.6930	0.000	1	112.6930	0.000	1	112.6930	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]HH)(CC[6]H)(CH3)	114.1150	0.000	1	114.1150	0.000	1	113.5085	0.736	2	113.5085	0.736	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CC[6]H)(CHHO)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]O)(CCHH)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]HH)(CC[6]H)(CHHO)	112.9020	0.000	1	112.9020	0.000	1	113.5085	0.736	2	113.5085	0.736	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:H-1:	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CHHN)(H)	C(C[5]C[5,6]C[5]H)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]HH)(CHHN)(H)	117.6100	0.000	1	117.6100	0.000	1	117.6100	0.000	1	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6]C[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]O)(CCHH)(H){1|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CH3)(O)	114.3980	0.000	1	114.3980	0.000	1	114.3980	0.000	1	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6]-4:C-4:O-1:	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H)	C(C[6]C[6]2H)(CC[5]HH)(O)	C(C[5]C[5,6]N[5]H)(CC[6]O)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C(C[6]C[6]2H)(CC[5]HH)(O)	114.9430	0.000	1	114.9430	0.000	1	114.9430	0.000	1	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHH)(O)	113.9990	0.000	1	113.9990	0.000	1	113.6248	0.119	5	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CH3)(O)	113.5280	0.000	1	113.5280	0.000	1	113.6248	0.119	5	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHH)(H){1|C<3>,1|O<1>}	C(CC[5]HH)(CH3)(O)	113.3990	0.000	1	113.3990	0.000	1	113.6248	0.119	5	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H){1|N<3>,3|C<3>}	C(CC[5]HH)(CH3)(O)	113.9680	0.000	1	113.9680	0.000	1	113.6248	0.119	5	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCCH)(O)	113.2300	0.000	1	113.2300	0.000	1	113.6248	0.119	5	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5,6]-4:C-4:O-1:	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(H){1|C<4>,1|O<2>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	117.3520	0.000	1	117.3520	0.000	1	117.3520	0.000	1	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	N[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](N[5]C[5]HH)(C[5]C[5]C)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](N[5]C[5]HH)(C[5]C[5]C)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CH3)(O)	114.8340	0.000	1	114.8340	0.000	1	114.8340	0.000	1	114.7261	2.435	10	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(H){2|H<1>}	C(CC[5]HH)(CH3)(CHH)	112.8090	0.000	1	112.8090	0.000	1	115.9805	20.117	2	115.9805	20.117	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:1:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H)	C(CC[5]HH)(CH3)(CCC)	C(C[5]C[5]2H)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(H){2|C<4>,3|C<3>}	C(CC[5]HH)(CH3)(CCC)	119.1520	0.000	1	119.1520	0.000	1	115.9805	20.117	2	115.9805	20.117	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5,6a]-3:C-4:C-2:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,6a]C[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]C)(C[5,6a]C[5,6a]C[6a])(CCHH)(CN){1|H<1>,5|C<3>}	C(CC[5]HH)(OC)(O)	112.8090	0.000	1	112.8090	0.000	1	112.8090	0.000	1	114.1680	1.932	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]O)(COO)(H)2	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCHH)(OH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]O)(COO)(H)2	C[5](C[5,5]C[5,5]S[5]H)(N[5]C[5]C)(CCHH)(OH){1|O<1>,1|O<2>,2|C<3>}	C(CC[5]HH)(OC)(O)	115.5870	0.000	1	115.5870	0.000	1	115.5870	0.000	1	114.1680	1.932	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5]2O)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2O)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(OH){1|C<2>,1|C<3>,1|C<4>}	C(CC[5]HH)(OC)(O)	114.1080	0.000	1	114.1080	0.000	1	114.1080	0.000	1	114.1680	1.932	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(OH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CCHH)(OH){1|O<1>,2|C<4>,3|H<1>}	C(CC[5]HH)(CHH)(H)	113.0180	0.000	1	113.0180	0.000	1	113.0180	0.000	1	113.5328	1.530	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]N)(CCHH)(CN){2|H<1>,3|C<3>}	C(CC[5]HH)(CHH)(H)	114.1305	1.774	2	114.1305	3.148	2	114.1305	3.148	2	113.5328	1.530	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)(OH)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5,6a]CO)(C[5]C[5,6a]O)(CCHH)(OH){2|C<3>}	C(CC[5]HH)(CCC)(H)	112.8520	0.000	1	112.8520	0.000	1	112.8520	0.000	1	113.5328	1.530	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5,6]C[5]O)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(OH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,6]C[5]O)(CCO)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCHH)(OH){2|C<4>,3|H<1>}	C(CC[5]HH)(CH3)(O)	115.6500	0.000	1	115.6500	0.000	1	115.6500	0.000	1	114.3403	4.711	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]O)(CCHH)(OH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5,5]C[6a]O)(C[5]N[5,5]O)(CCHH)(OH){1|H<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(CH3)(O)	111.8350	0.000	1	111.8350	0.000	1	113.6855	6.849	2	114.3403	4.711	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]2O)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CCHH)(OH){1|C<4>,1|H<1>}	C(CC[5]HH)(CH3)(O)	115.5360	0.000	1	115.5360	0.000	1	113.6855	6.849	2	114.3403	4.711	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C-4:C-4:C-3:	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCHH)(CN){2|C<3>}	C(CC[5]HH)(CH3)(CHH)	114.8600	0.000	1	114.8600	0.000	1	114.8600	0.000	1	115.6527	0.479	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(OH)	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(OH){2|C<4>,2|H<1>}	C(CC[5]HH)(CC[5]HO)(CHH)	116.0490	0.126	2	116.0490	0.016	2	116.0490	0.016	2	115.6527	0.479	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:1:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:H-1:O-1:	C(C[5]C[5]N[5]C)(CHO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH)	C(CC[5]HH)(H)(O)	C(C[5]C[5]N[5]C)(CHO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCH){1|O<1>,2|H<1>}	C(CC[5]HH)(H)(O)	116.7830	0.000	1	116.7830	0.000	1	116.7830	0.000	1	116.7830	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|S<2>,4|H<1>}	C(CC[5]HH)(OC)(O)	112.5467	1.013	3	112.9382	0.656	6	113.3920	1.989	7	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C(CC[5]HH)(OC)(O)	113.3297	0.393	3	112.9382	0.656	6	113.3920	1.989	7	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5,5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5,5]C[5,5]C[5])(CCHH)(COO){1|C<4>,1|N<3>,1|O<1>,1|S<2>,3|C<3>,4|H<1>}	C(CC[5]HH)(OC)(O)	116.1150	0.000	1	116.1150	0.000	1	113.3920	1.989	7	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5,6]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5,6]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5,6]C[5,6]C[6])(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,2|C<4>,4|H<1>}	C(CC[5]HH)(OC)(O)	114.1290	0.000	1	114.1290	0.000	1	114.1290	0.000	1	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C(CC[5]HH)(OC)(O)	114.5293	2.050	4	113.8244	3.097	7	114.0288	2.597	14	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CCHH)(COO){1|C<3>,1|N<3>,1|O<1>,3|H<1>}	C(CC[5]HH)(OC)(O)	112.8847	0.818	3	113.8244	3.097	7	114.0288	2.597	14	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]C)(CCHH)(COO){1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C(CC[5]HH)(OC)(O)	115.7327	1.003	3	115.7327	1.006	3	114.0288	2.597	14	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C(CC[5]HH)(OC)(O)	112.9840	0.000	1	112.9840	0.000	1	114.0288	2.597	14	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]N[5]C)(COO)(H)2	C[5](C[5,5]C[5]3)(N[5]C[5]H)(CCHH)(COO){2|H<1>,2|O<1>,4|C<3>}	C(CC[5]HH)(OC)(O)	113.1500	0.614	3	113.1500	0.377	3	114.0288	2.597	14	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]N[5]C)(COO)(H)2	C[5](C[5]C[5]CC)(N[5]C[5]H)(CCHH)(COO){2|C<3>,2|H<1>}	C(CC[5]HH)(OC)(O)	111.6857	1.371	7	111.6857	1.880	7	111.6857	1.880	7	113.3130	2.978	29	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]N[5]C)(CCH)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]H)(CCHH)(COO){1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]HH)(CHH)(H)	112.8860	0.000	2	112.8860	0.000	2	112.8860	0.000	2	114.6033	3.340	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]N[5]O)(CCHH)(COO){1|C<3>,2|C<4>,2|H<1>}	C(CC[5]HH)(CHH)(H)	116.5620	0.000	1	116.5620	0.000	1	116.5620	0.000	1	114.6033	3.340	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5,5]O)(CCHH)(COS){1|C<3>,3|C<4>}	C(CC[5]HH)(CCC)(H)	113.9680	0.000	1	113.9680	0.000	1	115.0535	2.357	2	114.6033	3.340	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5,5a]CH)(C[5]C[5,5a]O)(CCHH)(COO){1|C<3>,1|N<3>}	C(CC[5]HH)(CCH)(H)	116.1390	0.000	1	116.1390	0.000	1	115.0535	2.357	2	114.6033	3.340	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:O-1:	C(C[5]C[5]2C)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]2C)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(COO){4|H<1>}	C(CC[5]HH)(CCH)(O)	116.6180	0.011	2	116.6180	0.000	2	116.6180	0.000	2	114.6033	3.340	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCHH)(COO){1|O<1>,2|H<1>}	C(CC[5]HH)(CHH)(H)	112.6100	0.000	1	112.6100	0.000	1	112.8765	0.142	2	114.6033	3.340	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCH)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){4|H<1>}	C(CC[5]HH)(CCH)(H)	113.1430	0.000	1	113.1430	0.000	1	112.8765	0.142	2	114.6033	3.340	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:C-3:	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO)	C(CC[5]HH)(CHH)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHH)(COO){1|H<1>,2|C<3>}	C(CC[5]HH)(CHH)(COO)	113.2240	0.000	1	113.2240	0.000	1	113.2240	0.000	1	113.2240	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:3:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-4:C-3:	C(C[5]C[5]N[5]C)(CCC)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CCHH)(COO){1|C<4>,3|H<1>}	C(CC[5]HH)(CH3)(CHH)	117.0670	0.000	1	117.0670	0.000	1	117.0670	0.000	1	117.0670	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6]-3:C-4:H-1:	C(C[5]C[5]2C)(CC[6]H)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHH)(CH3)	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	C(C[5]C[5]2C)(CC[6]H)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CCHH)(CH3){4|H<1>}	C(C[6]C[6,6a]C[6])(CC[5]HH)(H)	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<5>,1|C<3>}	C(CC[5]HH)(OC)(O)	113.6930	0.000	1	113.6930	0.000	1	114.0197	0.131	3	114.0197	0.131	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	113.9570	0.000	1	113.9570	0.000	1	114.0197	0.131	3	114.0197	0.131	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|C<4>,1|H<1>,1|S<4>}	C(CC[5]HH)(OC)(O)	114.4090	0.000	1	114.4090	0.000	1	114.0197	0.131	3	114.0197	0.131	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5,6a]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6a]C[5,6]C)(CCH)(H)2	C[5](C[5,6]N[5,6]C[6a]C[6])(C[5,6a]C[5,6a]C[6a])(CCHH)(CH3){2|C<4>,3|H<1>,4|C<3>}	C(CC[5]HH)(CHH)(H)	114.2120	0.000	1	114.2120	0.000	1	114.2120	0.000	1	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<3>,3|H<1>}	C(CC[5]HH)(CCC)(H)	111.2910	0.000	1	112.4280	1.258	3	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|H<1>}	C(CC[5]HH)(CCC)(H)	113.5340	0.000	1	112.4280	1.258	3	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,1|O<2>}	C(CC[5]HH)(CCC)(H)	112.4590	0.000	1	112.4280	1.258	3	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CCHH)(CH3){4|H<1>}	C(CC[5]HH)(CHH)(H)	114.6830	0.000	1	114.6830	0.000	1	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C(CC[5]HH)(CCC)(H)	116.6160	0.000	1	116.6160	0.000	1	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|C<4>,2|H<1>,3|C<3>}	C(CC[5]HH)(CHH)(H)	115.3730	0.000	1	115.3730	0.000	1	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]HH)(CHH)(H)	116.7380	0.000	1	116.7380	0.000	1	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)2{1|S<4>,2|H<1>}	C(CC[5]HH)(CCH)(H)	114.6608	0.840	5	114.6608	0.706	5	114.4998	2.603	12	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:N-3:O-1:	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3)	C(CC[5]HH)(NHH)(O)	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]C)(CCHH)(CH3){1|Co<6>,1|C<3>}	C(CC[5]HH)(NHH)(O)	115.4376	1.547	5	115.4376	2.394	5	115.4376	2.394	5	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:N-3:O-1:	C(C[5]C[5]N[5]C)(CNO)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(CH3)	C(CC[5]HH)(NC[6]H)(O)	C(C[5]C[5]N[5]C)(CNO)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[6a]N[5])(CCHH)(CH3){5|C<3>}	C(CC[5]HH)(NC[6]H)(O)	113.9420	0.430	2	113.9420	0.185	2	113.9420	0.185	2	114.6641	2.261	20	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:C-3:	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(CCO)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHH)(CH3){2|C<3>,2|H<1>}	C(CC[5]HH)(CCO)(COO)	112.9830	0.000	1	112.9830	0.000	1	112.2595	1.047	2	112.2595	1.047	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:3:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-3:C-3:	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3)	C(CC[5]HH)(CCO)(COO)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCHH)(CH3){1|S<4>,2|H<1>}	C(CC[5]HH)(CCO)(COO)	111.5360	0.000	1	111.5360	0.000	1	112.2595	1.047	2	112.2595	1.047	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C-4:O-1:	C(C[5]C[5]2C)(CC[5]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3)	C(C[5]C[5]2C)(CC[5]HH)(O)	C(C[5]C[5]2C)(CC[5]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]C)(CCHH)(CH3){3|H<1>}	C(C[5]C[5]2C)(CC[5]HH)(O)	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	112.4230	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C-4:C-4:C-3:	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3)	C(CC[5]HH)(CH3)(CCH)	C(C[5]C[5]2C)(CCC)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCHH)(CH3){1|H<1>,2|C<4>,3|C<3>}	C(CC[5]HH)(CH3)(CCH)	123.7680	0.000	1	123.7680	0.000	1	123.7680	0.000	1	121.0885	14.359	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:3:4:4:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C-4:C-3:	C(C[5]C[5]N[5]C)(CCC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO)	C(CC[5]HH)(CCHH)(CHH)	C(C[5]C[5]N[5]C)(CCC)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHH)(CCHO){1|C<2>,3|H<1>}	C(CC[5]HH)(CCHH)(CHH)	118.4090	0.000	1	118.4090	0.000	1	118.4090	0.000	1	121.0885	14.359	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[5]-3:C-4:H-1:	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H)	C(C[5]C[5]2)(CC[5]HH)(H)	C(C[5]C[5,5]C[5]H)(CC[5]H)(H)2	C[5](C[5,5]C[5,5]O[5]C)(C[5]O[5]CC)(CCHH)(H){1|C<3>,1|C<4>,1|O<2>}	C(C[5]C[5]2)(CC[5]HH)(H)	108.9380	0.000	1	108.9380	0.000	1	108.9380	0.000	1	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]O[5]HO)(CCHH)(H){1|N<3>,1|O<2>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.7130	0.000	1	112.7130	0.000	1	112.6615	0.005	2	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5,5]C[5]H)(CC[6a]O)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<2>,1|N<3>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	112.6100	0.000	1	112.6100	0.000	1	112.6615	0.005	2	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5a]-3:C-4:O-1:	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H)	C(C[5a]C[5a]2)(CC[5]HH)(O)	C(C[5]C[5,6]C[5]H)(CC[5a]O)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]CC)(CCHH)(H){1|O<2>,2|C<4>,4|H<1>}	C(C[5a]C[5a]2)(CC[5]HH)(O)	114.2595	1.532	2	114.2595	2.348	2	114.2595	2.348	2	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-3:C-4:H-1:	C(C[5]C[5]2H)(CC[6]H)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H)	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	C(C[5]C[5]2H)(CC[6]H)(H)2	C[5](C[5]C[5]CO)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[6]C[5,6]C[6])(CC[5]HH)(H)	112.5815	1.439	2	112.5815	2.071	2	112.5815	2.071	2	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	114.1315	1.064	2	114.1315	1.133	2	113.2464	1.242	5	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CC)(CCHH)(H){1|O<1>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	113.1080	0.000	2	113.1080	0.000	2	113.2464	1.242	5	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(C[6a]C[6a]2)(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[6a]O)(H)2	C[5](C[5]C[6a]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]HH)(O)	111.7530	0.000	1	111.7530	0.000	1	113.2464	1.242	5	112.8479	2.697	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[3,5]C[5]H)(COO)(H)2	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)(H)2	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCHH)(H){3|H<1>}	C(CC[5]HH)(OC)(O)	111.7480	0.000	1	111.7480	0.000	1	111.7480	0.000	1	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]C)(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C(CC[5]HH)(OC)(O)	110.4870	0.000	1	110.4870	0.000	1	113.3495	2.321	6	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]S[5]HH)(CCHH)(H){1|C<4>,1|N<3>,2|O<1>,3|H<1>}	C(CC[5]HH)(OC)(O)	113.1670	0.000	1	113.1670	0.000	1	113.3495	2.321	6	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHH)(H){2|C<4>,2|H<1>,2|O<2>}	C(CC[5]HH)(OC)(O)	113.7680	0.000	1	113.7680	0.000	1	113.3495	2.321	6	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|H<1>,1|N<3>,1|O<1>,5|C<3>}	C(CC[5]HH)(OC)(O)	114.9990	0.000	1	114.9990	0.000	1	113.3495	2.321	6	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]C[5,6a]N[5,5]O)(C[5]C[5]HH)(CCHH)(H){2|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	113.7910	0.000	1	113.7910	0.000	1	113.3495	2.321	6	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5,5]C[5]H)(COO)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]HH)(OH)(O)	113.8850	0.000	1	113.8850	0.000	1	113.3495	2.321	6	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-2:H-1:	C(C[5]C[5]2H)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2H)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(NN)(H)	113.1800	0.000	1	113.1800	0.000	1	113.1800	0.000	1	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,3x6]HH)(C[5]C[5,6,6]CC)(CCHH)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(CC[5]HH)(OC)(O)	112.7160	0.000	1	112.7160	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5,6]HH)(C[5]C[5,6]HO)(CCHH)(H){1|H<1>,3|C<4>}	C(CC[5]HH)(OC)(O)	113.4300	0.406	2	113.4300	0.165	2	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[5]HH)(OC)(O)	117.3815	0.046	2	115.6763	8.724	3	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(OC)(O)	112.2660	0.000	1	115.6763	8.724	3	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]S[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CC)(C[5]S[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[5]HH)(OC)(O)	113.6530	0.000	1	113.6530	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CS)(CCHH)(H){4|H<1>}	C(CC[5]HH)(OC)(O)	112.9180	0.680	2	112.9180	0.463	2	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|N<3>,3|H<1>}	C(CC[5]HH)(OC)(O)	115.1870	0.000	1	115.1870	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCHH)(H){1|O<2>,3|H<1>}	C(CC[5]HH)(OC)(O)	109.2840	0.000	1	109.2840	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){1|C<3>,2|H<1>}	C(CC[5]HH)(OC)(O)	112.1010	0.000	1	112.4815	0.290	2	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(OC)(O)	112.8620	0.000	1	112.4815	0.290	2	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(OH)(O)	116.7900	0.000	1	116.7900	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|C<3>,1|H<1>,1|S<4>}	C(CC[5]HH)(OC)(O)	111.9880	0.638	2	111.9880	0.407	2	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CH)(C[5]S[5]HH)(CCHH)(H){1|C<3>,1|H<1>}	C(CC[5]HH)(OC)(O)	111.4910	0.000	1	111.4910	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CN)(C[5]N[5]CH)(CCHH)(H){1|C<4>,2|H<1>}	C(CC[5]HH)(OC)(O)	116.7850	0.000	1	116.7850	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]CH)(CCHH)(H){1|C<4>,2|H<1>}	C(CC[5]HH)(OC)(O)	113.6610	0.000	1	113.6610	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CCHH)(H){1|H<1>,3|C<3>}	C(CC[5]HH)(OC)(O)	113.7260	0.000	1	113.7260	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<5>,1|C<3>,1|N<3>,2|C<4>}	C(CC[5]HH)(OC)(O)	111.7420	0.000	1	112.5495	1.304	2	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C(CC[5]HH)(OC)(O)	113.3570	0.000	1	112.5495	1.304	2	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]HO)(CCHH)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HH)(OC)(O)	113.5690	0.000	1	113.5690	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2H)(COO)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]HH)(CCHH)(H){2|C<3>}	C(CC[5]HH)(OC)(O)	114.4520	0.000	1	114.4520	0.000	1	113.5449	3.969	24	113.4407	3.423	32	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHH)(H){1|C<3>,1|O<1>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCC)(H)	110.7970	0.000	1	110.7970	0.000	1	110.7970	0.000	1	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5,6]-4:S[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5,6]S[5]H)(CCH)(H)2	C[5](C[5,5,6]C[5,5,6]2H)(S[5]C[5]OO)(CCHH)(H){1|C<3>,3|C<4>,3|H<1>}	C(CC[5]HH)(CHH)(H)	111.3335	0.735	2	111.3335	0.540	2	111.3335	0.540	2	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5,5]C[5]H)(CCH)(H)2	C[5](C[5,5]C[5]2O[5])(C[5]C[5]CC)(CCHH)(H){3|C<4>,5|H<1>}	C(CC[5]HH)(CC[5]C)(H)	115.1390	7.799	2	115.1390	60.830	2	115.1390	60.830	2	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,3x6]C[6,6]C)(C[5]C[5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCC)(H)	111.5960	0.000	1	111.5960	0.000	1	111.3023	1.291	3	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5,6,6]C[5]H)(CCH)(H)2	C[5](C[5,6,6]C[5,5,3x6]C[6,6]C)(C[5]C[5,5,6,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|H<1>,3|C<4>}	C(CC[5]HH)(CCC)(H)	111.1555	1.566	2	111.1555	2.453	2	111.3023	1.291	3	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:F-1:	C-4:C-3:Cl-1:	C(C[5]C[5]2F)(CClC)(H)2	C[5](C[5]C[5]HH)2(CCHH)(F)	C(CC[5]HH)(CHI)(Cl)	C(C[5]C[5]2F)(CClC)(H)2	C[5](C[5]C[5]HH)2(CCHH)(F){4|H<1>}	C(CC[5]HH)(CHI)(Cl)	115.1230	0.000	1	115.1230	0.000	1	115.1230	0.000	1	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]C[6a]H)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,5a]C[6a]2)(C[5]C[5,5a]C[6a]H)(CCHH)(H){1|N<3>,7|C<3>}	C(CC[5]HH)(CCH)(H)	111.4750	0.000	1	111.4750	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5,6]CC)(C[5]C[5,6]HH)(CCHH)(H){1|C<3>,1|O<2>,2|C<4>}	C(CC[5]HH)(CCC)(H)	110.8620	0.000	1	110.8620	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CC[5]C)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]CH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CC[5]C)(H)	114.8810	6.198	3	114.8810	38.414	3	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CC)(C[5]N[5]CH)(CCHH)(H){1|C<3>,1|H<1>,1|S<4>}	C(CC[5]HH)(CCH)(H)	115.0670	0.000	1	115.0670	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(CCH)(H)	112.0670	0.000	1	112.0670	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C(CC[5]HH)(CCH)(H)	110.5460	0.000	1	110.5460	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]HH)(CCHH)(H){3|C<3>}	C(CC[5]HH)(CHH)(H)	111.9610	0.000	1	111.9610	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]HP)(CCHH)(H){1|H<1>,2|C<3>}	C(CC[5]HH)(CHH)(H)	112.0720	0.670	2	112.0720	0.449	2	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]HO)(CCHH)(H){1|C<4>,1|H<1>}	C(CC[5]HH)(CHH)(H)	113.4730	0.000	1	113.4730	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2H)(CCH)(H)2	C[5](C[5]C[5]O[5]H)(C[5]C[5]CH)(CCHH)(H){1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HH)(CHH)(H)	112.4360	0.000	1	112.4360	0.000	1	112.8211	9.073	13	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)2(CCHH)(H)	C(CC[5]HH)(CCC)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)2(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(CCC)(O)	112.6910	0.000	1	112.6910	0.000	1	112.6910	0.000	1	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){1|O<1>,2|H<1>}	C(CC[5]HH)(NCH)(O)	114.1750	1.281	2	114.1750	1.642	2	113.1800	2.903	7	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(NHH)(O)	C(C[5]C[5]2H)(CNO)(H)2	C[5](C[5]C[5]N[5]H)(C[5]C[5]CC)(CCHH)(H){1|Co<6>,1|C<3>,1|N<3>,2|C<4>}	C(CC[5]HH)(NHH)(O)	112.7820	1.803	5	112.7820	3.252	5	113.1800	2.903	7	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C-3:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCH)(O)	111.5860	0.000	1	111.5860	0.000	1	111.5860	0.000	1	112.7736	7.471	31	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:3:2:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-3:O-2:	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H)	C(CC[5]HH)(CCO)(OH)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,5]C[5]H)(C[5]C[5]CC)(CCHH)(H){1|H<1>,1|O<1>,1|O<2>,3|C<4>}	C(CC[5]HH)(CCO)(OH)	116.0150	0.000	1	116.0150	0.000	1	116.0150	0.000	1	116.0150	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H)	C(CC[5]BrH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]BrC)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	C(CC[5]BrH)(CCHH)(O)	118.5750	0.000	1	118.5750	0.000	1	116.0665	12.585	2	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H)	C(CC[5]BrH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(Br)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CBrCH)(H){4|H<1>}	C(CC[5]BrH)(CCHH)(O)	113.5580	0.000	1	113.5580	0.000	1	116.0665	12.585	2	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CCO)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]HH)(CCHH)(H){1|N<2>,2|H<1>,5|C<3>}	C(CC[5]HH)(CH3)(O)	114.1950	0.550	2	114.1950	0.303	2	114.1950	0.303	2	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]HH)(CCHH)(H){2|H<1>}	C(CC[5]HH)(CCHH)(O)	119.8780	0.000	1	119.8780	0.000	1	113.6517	10.400	9	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CBrCH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CBrCH)(O)	110.6675	1.112	2	110.6675	1.237	2	113.6517	10.400	9	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){2|C<3>,2|H<1>}	C(CC[5]HH)(CCHH)(O)	113.7950	0.000	1	113.3118	3.631	4	113.6517	10.400	9	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(H){4|H<1>}	C(CC[5]HH)(CCHH)(O)	113.1507	2.300	3	113.3118	3.631	4	113.6517	10.400	9	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(H){1|S<4>,2|H<1>}	C(CC[5]HH)(CCHH)(O)	111.6120	0.000	1	111.6120	0.000	1	113.6517	10.400	9	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]2H)(CCO)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]CH)(CCHH)(H){1|O<1>}	C(CC[5]HH)(CCHH)(O)	116.7930	0.000	1	116.7930	0.000	1	113.6517	10.400	9	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5,6]-4:C-4:O-1:	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H)	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	C(C[5]C[5]2H)(CC[5,6]O)(H)2	C[5](C[5]C[5]CH)2(CCHH)(H){1|C<4>,3|H<1>}	C(C[5,6]C[5,6]C[5]C[6])(CC[5]HH)(O)	107.0170	0.000	1	107.0170	0.000	1	107.0170	0.000	1	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CCHH)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(CCHH)(O)	113.3080	0.000	1	113.3080	0.000	1	114.4694	1.123	5	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:1:	4:4:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H)	C(CC[5]HH)(CH3)(O)	C(C[5]C[5]N[5]H)(CCO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CCHH)(H){1|C<3>,3|H<1>}	C(CC[5]HH)(CH3)(O)	114.7597	0.967	4	114.7597	0.936	4	114.4694	1.123	5	113.8291	8.867	19	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C[5](C[5,5]C[5,5,6]O[5]O)(C[5]C[5,6]HH)(CCHH)(OSi)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,5]C[5]O)(CCH)(H)2	C[5](C[5,5]C[5,5,6]O[5]O)(C[5]C[5,6]HH)(CCHH)(OSi){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C(CC[5]HH)(CHH)(H)	114.3060	0.311	2	114.3060	0.097	2	114.3060	0.097	2	114.7827	2.166	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,6]C[5]O)(CCH)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]HH)(CCH)(H)	113.8460	0.000	1	113.8460	0.000	1	113.8460	0.000	1	114.7827	2.166	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-2:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CN){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HH)(CHH)(H)	114.0350	0.000	1	114.0350	0.000	1	114.0350	0.000	1	114.7827	2.166	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]CC)(CCHH)(OH){1|C<3>,2|H<1>}	C(CC[5]HH)(CHH)(H)	117.0270	0.000	1	117.0270	0.000	1	115.4423	3.810	4	114.7827	2.166	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]CC)(CCHH)(OC){1|H<1>,1|N<3>}	C(CC[5]HH)(CHH)(H)	116.0670	0.325	2	116.0670	0.106	2	115.4423	3.810	4	114.7827	2.166	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5]2O)(CCH)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]CH)(CCHH)(OH){1|H<1>,1|N<3>}	C(CC[5]HH)(CHH)(H)	112.6080	0.000	1	112.6080	0.000	1	115.4423	3.810	4	114.7827	2.166	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:3:4:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-3:C-4:	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C(CC[5]HH)(CC[6]H)(CH3)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]HH)(CC[6]H)(CH3)	116.2800	0.000	1	116.2800	0.000	1	116.2800	0.000	1	116.2800	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C[6]H)(CCHH)(OH)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[5]C[6]H)(CCHH)(OH){1|O<2>,3|H<1>,4|C<4>}	C(CC[5]HH)(CH3)(CHH)	115.9365	1.319	2	115.9365	1.739	2	115.6210	1.168	3	115.7715	1.118	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[6a]C[5]H)(CCHH)(OH)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5,6]C[5]O)(CCC)(H)2	C[5](C[5,6]C[5,6]O[6]H)(C[5]C[6a]C[5]H)(CCHH)(OH){2|C<3>,2|C<4>,3|H<1>}	C(CC[5]HH)(CH3)(CHH)	114.9900	0.000	1	114.9900	0.000	1	115.6210	1.168	3	115.7715	1.118	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH)	C(CC[5]HH)(CH3)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCHH)(OH){4|H<1>}	C(CC[5]HH)(CH3)(CHH)	115.8760	0.000	1	115.8760	0.000	1	115.8618	1.346	5	115.7715	1.118	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH)	C(CC[5]HH)(CCHO)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(OH){1|C<4>,3|H<1>}	C(CC[5]HH)(CCHO)(CHH)	114.8975	1.133	2	114.8975	1.285	2	115.8618	1.346	5	115.7715	1.118	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:2:	4:4:3:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH)	C(CC[5]HH)(CC[6]HH)(CHH)	C(C[5]C[5]2O)(CCC)(H)2	C[5](C[5]C[5]C[6]H)(C[5]C[5]HO)(CCHH)(OH){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HH)(CC[6]HH)(CHH)	116.8190	0.638	2	116.8190	0.407	2	115.8618	1.346	5	115.7715	1.118	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:3:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CCHH)(CCH)	C(CC[5]HH)(OC)(O)	C(C[5]C[5,5]C[5]C)(COO)(H)2	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]HH)(CCHH)(CCH){1|C<3>,2|C<4>,3|H<1>}	C(CC[5]HH)(OC)(O)	115.8380	0.000	1	115.8380	0.000	1	115.8380	0.000	1	115.8380	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHH)(CCO){1|C<3>,3|H<1>}	C(CC[5]HH)(CCH)(H)	116.6420	0.386	4	116.6420	0.149	4	116.7830	0.211	5	116.7830	0.211	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:3:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(COO){1|C<3>,1|H<1>}	C(CC[5]HH)(CCC)(H)	117.3470	0.000	1	117.3470	0.000	1	116.7830	0.211	5	116.7830	0.211	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:N-2:H-1:	C(C[5]C[5]2C)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3)	C(CC[5]HH)(NN)(H)	C(C[5]C[5]2C)(CHN)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCHH)(CH3){1|S<4>,2|H<1>}	C(CC[5]HH)(NN)(H)	114.6590	0.000	1	114.6590	0.000	1	114.6590	0.000	1	115.7112	8.664	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]HH)2(CCHH)(CHHN)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]HH)2(CCHH)(CHHN){4|H<1>}	C(CC[5]HH)(OH)(O)	114.7240	0.000	1	114.7240	0.000	1	115.9216	10.497	5	115.7112	8.664	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<5>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(CC[5]HH)(OC)(O)	111.8070	0.000	1	113.2430	4.124	2	115.9216	10.497	5	115.7112	8.664	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(CC[5]HH)(OC)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|H<1>,1|N<3>,2|C<4>}	C(CC[5]HH)(OC)(O)	114.6790	0.000	1	113.2430	4.124	2	115.9216	10.497	5	115.7112	8.664	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:2:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3)	C(CC[5]HH)(OH)(O)	C(C[5]C[5]2C)(COO)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CCHH)(CH3){1|C<4>,2|C<3>,3|H<1>}	C(CC[5]HH)(OH)(O)	119.1990	0.774	2	119.1990	0.598	2	115.9216	10.497	5	115.7112	8.664	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5,5]C[5]C)(CCH)(H)2	C[5](C[5,5]C[5]O[5]2)(C[5]C[5]HH)(CCHH)(CCHO){2|C<4>,4|H<1>}	C(CC[5]HH)(CCH)(H)	115.9830	0.000	1	115.9830	0.000	1	115.9830	0.000	1	114.9631	0.947	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3)	C(CC[5]HH)(CHH)(H)	C(C[5]C[5,6]C[5]C)(CCH)(H)2	C[5](C[5,6]O[5,6]C[6]O)(C[5]C[5,6,6]HH)(CCHH)(CH3){2|H<1>,3|C<4>}	C(CC[5]HH)(CHH)(H)	113.8110	0.576	2	113.8110	0.331	2	113.8110	0.331	2	114.9631	0.947	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO)	C(CC[5]HH)(CCC)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCHH)(CHHO){1|C<4>,3|H<1>}	C(CC[5]HH)(CCC)(H)	116.0220	0.000	1	116.0220	0.000	1	116.1975	0.062	2	114.9631	0.947	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH)	C(CC[5]HH)(CCH)(H)	C(C[5]C[5]2C)(CCH)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH){4|H<1>}	C(CC[5]HH)(CCH)(H)	116.3730	0.000	1	116.3730	0.000	1	116.1975	0.062	2	114.9631	0.947	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:N-3:O-1:	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]HH)2(CCHH)(CHHN)	C(CC[5]HH)(NCH)(O)	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]HH)2(CCHH)(CHHN){4|H<1>}	C(CC[5]HH)(NCH)(O)	114.1515	0.056	2	114.1515	0.003	2	114.7939	0.514	7	114.9631	0.947	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:1:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:N-3:O-1:	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3)	C(CC[5]HH)(NHH)(O)	C(C[5]C[5]2C)(CNO)(H)2	C[5](C[5]C[5]N[5]C)(C[5]C[5]CH)(CCHH)(CH3){1|Co<6>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	C(CC[5]HH)(NHH)(O)	115.0508	0.694	5	115.0508	0.481	5	114.7939	0.514	7	114.9631	0.947	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:2:4:1:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(CHI)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(H){1|Br<1>,1|O<1>}	C(CC[5]HO)(CH3)(CHI)	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	110.9080	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:2:4:4:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:N-3:O-1:	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(CC3)	C(CC[5]HO)(NCH)(O)	C(C[5]C[5]O[5]C)(CNO)(OH)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CCHO)(CC3){1|C<4>,1|O<1>}	C(CC[5]HO)(NCH)(O)	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	110.5280	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:3:4:	3:4:1:	C[5]-4:C-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(ON[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHO)	C(C[6a]C[6a]2)(CC[5]HO)(O)	C(C[5]C[5,6a]C[6a]C[5])(CC[6a]O)(ON[6])(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHO){1|C<4>,3|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5]HO)(O)	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	112.8420	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:3:4:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHO)	C(CC[5]HO)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CCH)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CCHO){1|C<4>,3|H<1>,4|C<3>}	C(CC[5]HO)(CHH)(H)	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	111.1190	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:3:4:	4:4:1:	C[5]-4:C-3:O-2:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO)	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)(OS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HO)(CH3)(O)	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	114.5370	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	N[5,6,6]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6,6]C[5]H)(CCH)(OC)(H)	C[5](N[5,6,6]C[5,3x6]C[6,6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>,1|O<2>,1|S<2>}	C(CC[5]HO)(CHO)(H)	111.7680	0.000	1	111.7680	0.000	1	111.7680	0.000	1	110.9580	1.847	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	N[5,6]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,2|H<1>}	C(CC[5]HO)(CHO)(H)	110.1555	0.050	2	110.8230	2.064	6	110.8230	2.064	6	110.9580	1.847	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	N[5,6]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,1|S<2>,2|H<1>}	C(CC[5]HO)(CHO)(H)	110.2265	2.307	2	110.8230	2.064	6	110.8230	2.064	6	110.9580	1.847	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	N[5,6]-3:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CHO)(H)	C(C[5]N[5,6]C[5]H)(CCH)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]C)(CCHO)(H){1|C<3>,1|C<4>,1|O<1>,3|H<1>}	C(CC[5]HO)(CHO)(H)	112.0870	0.440	2	110.8230	2.064	6	110.8230	2.064	6	110.9580	1.847	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:4:1:	4:4:1:	C[5]-4:C-3:O-2:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHO)(H)	C(CC[5]HO)(CH3)(O)	C(C[5]C[5,6a]N[5]H)(CCO)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[6a]C[5])(CCHO)(H){1|H<1>,1|O<1>,4|C<3>}	C(CC[5]HO)(CH3)(O)	113.2775	3.464	2	113.2775	12.000	2	113.2775	12.000	2	113.2775	12.000	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:4:3:	4:2:1:	C[5]-4:C-3:N-2:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]HN)(OC)(O)	111.3490	0.923	2	111.3490	0.853	2	111.3490	0.853	2	111.3490	0.853	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:C-2:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCCH)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)(CN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(OC)(O)	112.7100	0.000	1	112.7100	0.000	1	112.7100	0.000	1	112.7100	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(OC)(O)	C(C[5]N[5,6]C[5]H)(COO)(OH)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]C[5]HH)(CCHO)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]HO)(OC)(O)	108.1470	0.000	1	108.1470	0.000	1	108.1470	0.000	1	108.1470	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	3:4:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(C[6a]C[6a]2)(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CC[6a]O)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(C[6a]C[6a]2)(CC[5]HO)(O)	109.3283	1.738	6	109.3283	3.020	6	109.3283	3.020	6	109.7519	4.037	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	3:4:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C-4:O-1:	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CN[5]O)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(N[5]C[5,5,6]S[5])(CC[5]HO)(O)	108.9190	0.000	1	108.9190	0.000	1	111.0225	8.849	2	109.7519	4.037	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	3:4:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	N[5]-3:C-4:O-1:	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(N[5]C[5]2)(CC[5]HO)(O)	C(C[5]C[5]O[5]H)(CN[5]O)(OS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(N[5]C[5]2)(CC[5]HO)(O)	113.1260	0.000	1	113.1260	0.000	1	111.0225	8.849	2	109.7519	4.037	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OC[6a])(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(OC[6a])(O)	109.2620	0.482	2	109.2620	0.233	2	110.1160	0.744	6	110.1160	0.744	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OH)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(OH)(O)	109.8750	0.000	1	109.8750	0.000	1	110.1160	0.744	6	110.1160	0.744	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(OC)(O)	110.7657	0.594	3	110.7657	0.353	3	110.1160	0.744	6	110.1160	0.744	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(NCC)(O)	C(C[5]C[5,5]O[5]H)(CNO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]C)(O[5]C[5])(CCHO)(H){1|O<2>,2|C<4>,2|H<1>}	C(CC[5]HO)(NCC)(O)	111.9160	0.000	1	111.9160	0.000	1	111.9160	0.000	1	112.5689	15.927	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(OC)(H)	C[5](C[5]C[5]HO)(O[5]C[5])(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CHH)(H)	113.2820	0.000	1	113.2820	0.000	1	112.6505	18.134	8	112.5689	15.927	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]C[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>,2|H<1>}	C(CC[5]HO)(CCC)(H)	108.9140	0.000	1	108.9140	0.000	1	112.6505	18.134	8	112.5689	15.927	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCH)(H)	113.7178	5.047	5	113.7178	25.476	5	112.6505	18.134	8	112.5689	15.927	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5]O[5]H)(CCH)(OH)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCHO)(H){1|C<4>,1|N<3>}	C(CC[5]HO)(CCC)(H)	110.4190	0.000	1	110.4190	0.000	1	112.6505	18.134	8	112.5689	15.927	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:3:3:	C[5]-4:C-3:C-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:C-3:	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CHH)(COO)	C(C[5]C[5]O[5]H)(CCC)(CC)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(CHH)(COO)	111.2070	0.000	1	111.2070	0.000	1	111.2070	0.000	1	111.2070	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H)	C(CC[5]HO)(CCHH)(O)	C(C[5]C[5]O[5]H)(CCO)(OC)(H)	C[5](C[5]O[5]HH)(O[5]C[5,6])(CCHO)(H){2|C<4>}	C(CC[5]HO)(CCHH)(O)	107.3670	0.000	1	107.3670	0.000	1	107.3670	0.000	1	107.3670	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:1:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H)	C(CC[5]HO)(CHHO)(CCH)	C(C[5]C[5]O[5]H)(CCC)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHO)(H){2|H<1>,2|O<2>}	C(CC[5]HO)(CHHO)(CCH)	111.7430	0.000	1	111.7430	0.000	1	111.7430	0.000	1	111.7430	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:2:4:4:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5]O[5]C)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]O[5]C)(COO)(OH)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCHO)(CH3){1|C<4>,3|H<1>}	C(CC[5]HO)(OC)(O)	112.1443	0.307	3	112.1443	0.094	3	112.1443	0.094	3	112.1443	0.094	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	3:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6a]C)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	110.7740	0.000	1	110.7740	0.000	1	110.9595	0.069	2	110.9595	0.069	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	3:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:C-3:	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6a]C)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C(C[6a]C[6a]2)(CC[5]HO)(CCH)	111.1450	0.000	1	111.1450	0.000	1	110.9595	0.069	2	110.9595	0.069	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:N-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHN)(H)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHN)(H){1|C<3>,3|H<1>}	C(CC[5]HN)(OC)(O)	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CC[5]H)(H)	C(C[5]C[5,5]C[5]H)(CCH)(OC)(H)	C[5](C[5,5]C[3,5,5]C[5]H)(C[5]C[5]C)(CCHO)(H){1|O<2>,3|C<4>,3|H<1>}	C(CC[5]HO)(CC[5]H)(H)	118.5720	0.000	1	118.5720	0.000	1	118.5720	0.000	1	114.4802	21.384	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCH)(H)	118.3970	0.000	1	118.3970	0.000	1	118.3970	0.000	1	114.4802	21.384	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]N[5]H)(CCH)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHO)(H){1|O<1>}	C(CC[5]HO)(CCH)(H)	110.4760	0.033	2	110.4760	0.001	2	110.4760	0.001	2	114.4802	21.384	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	4:4:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCO)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H)	C(CC[5]HO)(CCCH)(O)	C(C[5]C[5]2H)(CCO)(OC)(H)	C[5](C[5]O[5]CH)(C[5]C[5]C)(CCHO)(H){1|O<1>}	C(CC[5]HO)(CCCH)(O)	115.2980	0.171	2	115.2980	0.029	2	115.2980	0.029	2	115.2980	0.029	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:1:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-4:C-4:C-3:	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H)	C(C[6]C[6]2H)(CC[5]HO)(CCH)	C(C[5]C[5]N[5]H)(CC[6]C)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CCHO)(H){2|C<4>}	C(C[6]C[6]2H)(CC[5]HO)(CCH)	112.6980	0.000	1	112.6980	0.000	1	112.6980	0.000	1	112.6980	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:3:4:2:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5]2O)(COO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(OH)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2O)(COO)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCHO)(OH){1|C<4>,1|O<1>}	C(CC[5]HO)(OC)(O)	112.8390	1.484	2	112.8390	2.201	2	112.8390	2.201	2	112.8390	2.201	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5,5]-4:N[5,5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]C)(CCHO)(H)	C(CC[5]HO)(OC)(O)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]C)(CCHO)(H){1|O<2>,3|C<4>,4|H<1>}	C(CC[5]HO)(OC)(O)	109.8950	0.000	1	109.8950	0.000	1	109.3280	0.643	2	109.7700	6.247	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5,5]-4:N[5,5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]H)(CCHO)(H)	C(CC[5]HO)(OC)(O)	C(C[5]C[5,5]N[5,5]H)(COO)(OH)(H)	C[5](C[5,5]C[5,5]O[5]H)(N[5,5]C[5,5]C[5]H)(CCHO)(H){1|O<2>,3|C<4>,4|H<1>}	C(CC[5]HO)(OC)(O)	108.7610	0.000	1	108.7610	0.000	1	109.3280	0.643	2	109.7700	6.247	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H)	C(CC[5]HO)(OC)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5,6]C[6]C)(CCHO)(H){1|C<3>,2|C<4>,2|O<2>,5|H<1>}	C(CC[5]HO)(OC)(O)	107.9975	0.466	2	107.9975	0.217	2	110.2050	14.728	3	109.7700	6.247	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(OH)(O)	C(C[5]C[5,6]C[5]H)(COO)(OH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCHO)(H){2|C<4>,5|H<1>}	C(CC[5]HO)(OH)(O)	114.6200	0.000	1	114.6200	0.000	1	110.2050	14.728	3	109.7700	6.247	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(OSi)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(OC)(O)	C(C[5]C[5]2H)(COO)(OSi)(H)	C[5](C[5]C[5]2H)(C[5]C[5]HH)(CCHO)(H){1|Br<1>,1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C(CC[5]HO)(OC)(O)	109.3490	0.000	1	109.3490	0.000	1	109.3490	0.000	1	109.7700	6.247	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H)	C(CC[5]HO)(CCC)(H)	C(C[5]C[5,5,6]C[5]H)(CCH)(OC)(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]O[5]CH)(CCHO)(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C(CC[5]HO)(CCC)(H)	115.0627	0.600	3	115.0627	0.360	3	115.0627	0.360	3	114.4161	9.126	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[3,5]N[5a]H)(C[5]C[3,5]HH)(CCHO)(H)	C(CC[5]HO)(CC[3]H)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[3,5]N[5a]H)(C[5]C[3,5]HH)(CCHO)(H){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[5]HO)(CC[3]H)(H)	115.0340	0.000	1	115.0340	0.000	1	114.0282	15.289	5	114.4161	9.126	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(CHH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H){4|H<1>}	C(CC[5]HO)(CHH)(H)	113.1915	0.267	2	113.1915	0.071	2	114.0282	15.289	5	114.4161	9.126	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]HH)2(CCHO)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OC)(H)	C[5](C[5]C[5]HH)2(CCHO)(H){1|C<3>,1|C<4>,1|H<1>}	C(CC[5]HO)(CCH)(H)	119.7680	0.000	1	119.7680	0.000	1	114.0282	15.289	5	114.4161	9.126	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H)	C(CC[5]HO)(CCH)(H)	C(C[5]C[5]2H)(CCH)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCHO)(H){1|O<2>,3|H<1>}	C(CC[5]HO)(CCH)(H)	108.9560	0.000	1	108.9560	0.000	1	114.0282	15.289	5	114.4161	9.126	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HH)(CC[5]HO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HH)(CC[5]HO)(CHH)	118.0060	0.096	2	118.0060	0.009	2	114.6851	6.998	17	114.6851	6.998	17	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]HO)(CCHO)(CHH)	112.4898	1.012	4	113.2931	4.919	11	114.6851	6.998	17	114.6851	6.998	17	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(CCHO)(CHH)	C(C[5]C[5]2H)(CCC)(OC)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCHO)(CHH)	113.7521	2.648	7	113.2931	4.919	11	114.6851	6.998	17	114.6851	6.998	17	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:1:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]2H)(CCC)(OH)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H)	C(CC[5]HO)(CCHH)(CHH)	C(C[5]C[5]2H)(CCC)(OH)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HO)(CCHO)(H){1|C<4>,3|H<1>}	C(CC[5]HO)(CCHH)(CHH)	116.8525	0.448	4	116.8525	0.201	4	114.6851	6.998	17	114.6851	6.998	17	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:1:	4:4:4:2:	4:4:3:	C[5]-4:C-3:O-2:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-4:C-3:	C(C[5]C[5]2O)(CCC)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH)	C(CC[5]HO)(CH3)(CCH)	C(C[5]C[5]2O)(CCC)(OH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HO)(CCHO)(OH){1|C<4>,1|H<1>}	C(CC[5]HO)(CH3)(CCH)	125.2480	0.313	2	125.2480	0.098	2	125.2480	0.098	2	125.2480	0.098	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:2:2:	4:2:4:1:	4:2:1:	C[5]-4:C-3:O-2:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(OH)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCOO)(H)	C(CC[5]OO)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(OH)2	C[5](C[5]C[5]HH)(O[5]C[5])(CCOO)(H){1|O<1>,2|H<1>}	C(CC[5]OO)(OC)(O)	110.6680	0.000	1	110.6680	0.000	1	110.6680	0.000	1	110.6680	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:2:4:1:	3:4:1:	C[5]-4:C-3:C-3:H-1:	N[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	C[5](N[5]C[5]C)(O[5]C[5])(CCCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]N[5]O[5]H)(CC[6a]O)2(H)	C[5](N[5]C[5]C)(O[5]C[5])(CCCH)(H){1|O<1>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	110.1475	4.434	2	110.1475	19.663	2	110.1475	19.663	2	110.1475	19.663	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)2(H)	C[5](C[5]C[6a]N[5])(O[5]C[5,5])(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(COO)2(H)	C[5](C[5]C[6a]N[5])(O[5]C[5,5])(CCCH)(H){4|C<3>}	C(CC[5]CH)(OC)(O)	111.5885	4.594	2	111.5885	21.106	2	111.5885	21.106	2	111.2098	5.805	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:2:4:1:	4:2:1:	C[5]-4:C-3:N-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]O[5]H)(COO)(NCH)(H)	C[5](C[5]N[5]O)(O[5]C[5])(CCHN)(H){1|C<3>,1|O<1>}	C(CC[5]HN)(OC)(O)	110.5570	0.000	1	110.5570	0.000	1	110.5570	0.000	1	111.2098	5.805	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:2:4:1:	4:2:1:	C[5]-4:N-3:C-3:H-1:	C[5,6a]-3:N[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CCHN)(H)	C(CC[5]HN)(ONi)(O)	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5])(CCHN)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HN)(ONi)(O)	111.1575	1.182	2	111.1575	1.396	2	111.1575	1.396	2	111.2098	5.805	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:2:4:1:	4:3:1:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CC[5]CH)(H)	C(CC[5]2H)(CC[6a]H)(H)	C(C[5]C[5]O[5]H)(C[5]C[5]2)(CCH)(H)	C[5](C[5]C[5,5]O)(O[5]C[5,5])(CC[5]CH)(H){1|O<2>,3|C<4>}	C(CC[5]2H)(CC[6a]H)(H)	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	113.1040	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:2:4:1:	4:4:3:	C[5]-4:C[5]-3:C-3:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-4:C-3:	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[5]CH)(H)	C(CC[5]2H)(CH3)(CHH)	C(C[5]C[5]O[5]H)(C[5]C[5]O[5])(CCC)(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[5]CH)(H){1|C<4>,1|O<1>}	C(CC[5]2H)(CH3)(CHH)	114.0910	0.000	1	114.0910	0.000	1	114.0910	0.000	1	114.0910	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:2:4:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH){2|C<3>}	C(CC[6a]C[5]H)(CHH)(H)	109.8620	0.000	1	109.8620	0.000	1	109.8620	0.000	1	109.8620	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	115.5770	0.000	1	115.5770	0.000	1	112.5556	10.287	5	112.5556	10.287	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)2(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	111.8003	3.148	4	111.8003	9.912	4	112.5556	10.287	5	112.5556	10.287	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:N[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCCH)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]N[5])(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(N[5]C[5]C)(CCCH){1|O<1>,3|H<1>,4|C<3>}	C(CC[5]CH)(OC)(O)	112.4700	2.200	4	112.4700	4.839	4	112.4700	4.839	4	111.6346	5.189	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH)	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]C[5]N[5])(CC[6a]O)(COO)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5]C)(CCCH){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CH)(OC)(O)	107.9880	0.000	1	107.9880	0.000	1	107.9880	0.000	1	111.6346	5.189	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	4:2:1:	C[5]-4:N-3:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCHN)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,6a]C[5a]C[5])(NC[6a]H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCHN){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(CC[5]HN)(OC)(O)	111.2970	0.000	1	111.2970	0.000	1	111.2970	0.000	1	111.6346	5.189	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	4:2:1:	C[5]-4:N[6]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(CN[6]CH)	C(CC[5]N[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]2)(N[6]C[6]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(C[5]N[5]O)(CN[6]CH){2|H<1>,2|O<1>,4|C<3>}	C(CC[5]N[6]H)(OC)(O)	112.2770	0.000	1	112.2770	0.000	1	112.2770	0.000	1	111.6346	5.189	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]N[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]S[5a])(C[5]N[5]O)(CC[6a]CH){1|H<1>,2|C<4>,4|C<3>}	C(CC[6a]C[5]H)(CHH)(H)	112.1640	0.000	1	112.1640	0.000	1	112.1640	0.000	1	112.1640	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH){1|S<4>,3|H<1>,4|C<3>}	C(CC[6a]C[5]H)(CHH)(COO)	111.4910	0.000	1	111.4910	0.000	1	110.7730	0.769	3	110.7730	0.769	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(CC[6a]CH){3|H<1>,4|C<3>}	C(CC[6a]C[5]H)(CHH)(COO)	110.4140	0.874	2	110.4140	0.764	2	110.7730	0.769	3	110.7730	0.769	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:1:	3:4:1:	C[5]-4:C[5]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]CH)(H)	C(C[6a]C[6a]2)(CC[5]2H)(O)	C(C[5]C[5,6a]C[5]H)(C[5]C[5]2)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5]CH)(H){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5]2H)(O)	111.2080	0.000	1	111.2080	0.000	1	111.2080	0.000	1	111.2080	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]2H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]2H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(H){1|C<4>,1|H<1>,4|C<3>}	C(CC[5]CH)(OC)(O)	112.1620	2.304	2	112.1620	5.307	2	112.1620	5.307	2	111.5777	2.185	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(H){2|C<3>,2|H<1>}	C(CC[5]CH)(OC)(O)	112.2320	0.000	1	112.2320	0.000	1	112.2320	0.000	1	111.5777	2.185	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]N[5]H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CCCH)(H){1|C<4>,2|C<3>,2|H<1>}	C(CC[5]CH)(OC)(O)	111.1650	1.780	2	111.1650	3.170	2	111.1650	3.170	2	111.5777	2.185	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:1:	4:2:1:	C[5]-4:N-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCHN)(H)	C(CC[5]HN)(ONi)(O)	C(C[5]C[5,6a]N[5]H)(NNiC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CCHN)(H){1|H<1>,1|O<1>,2|C<3>}	C(CC[5]HN)(ONi)(O)	110.5800	0.000	1	110.5800	0.000	1	110.5800	0.000	1	111.5777	2.185	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:1:	4:3:3:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(H)	C(CC[5]CH)(CHN)(COO)	C(C[5]C[5,6a]C[5]H)(CCC)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(H){2|C<3>,2|H<1>}	C(CC[5]CH)(CHN)(COO)	115.2990	0.000	1	115.2990	0.000	1	115.2990	0.000	1	115.2990	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OC)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	113.3620	0.000	1	113.3620	0.000	1	111.7839	1.814	7	111.7686	1.425	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(CCH)(H)	111.7870	2.278	2	111.7870	5.191	2	111.7839	1.814	7	111.7686	1.425	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(CHH)(H)	111.3877	0.927	4	111.3877	0.859	4	111.7839	1.814	7	111.7686	1.425	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:N-3:O-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C(CC[6a]C[5]H)(NHS)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(NHS)(O)	112.2190	0.000	1	112.2190	0.000	1	112.2190	0.000	1	111.7686	1.425	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C-4:C[6a]-3:O-1:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[6a]CH)(O[5]C[5])	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CC[6a]O)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[6a]CH)(O[5]C[5]){1|C<4>,1|O<1>,2|C<3>,2|H<1>}	C(CC[6a]C[5]H)(C[6a]C[6a]2)(O)	111.2110	0.000	1	111.2110	0.000	1	111.2110	0.000	1	111.7686	1.425	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:2:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C-4:C-3:C-3:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[6a]CH)(O[5]C[5])	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CCC)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[6a]CH)(O[5]C[5]){1|O<1>,2|C<3>,3|H<1>}	C(CC[6a]C[5]H)(CHH)(COO)	111.5970	0.000	1	111.5970	0.000	1	111.5970	0.000	1	111.5970	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:3:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	109.3050	1.452	2	109.3050	2.109	2	109.3050	2.109	2	110.7740	4.164	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:3:	3:4:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[6]-3:C-4:H-1:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(CCC)	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(CC[6]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(CCC){2|H<1>,4|C<3>}	C(C[6]C[6,6a]N[6])(CC[6a]C[5]H)(H)	108.7590	0.000	1	108.7590	0.000	1	108.7590	0.000	1	110.7740	4.164	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:3:	3:4:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	N[5a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH)	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CN[5a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(N[5a]C[5a]N[5a])(CC[6a]C[5]H)(O)	112.0122	1.670	4	112.0122	2.789	4	112.0122	2.789	4	110.7740	4.164	7	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:3:	4:3:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(CC[5]CH)(CHH)(H)	112.3500	1.319	2	112.3500	1.741	2	112.3500	1.741	2	112.7053	2.220	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:3:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	113.0605	2.101	2	113.0605	4.413	2	113.0605	4.413	2	112.7053	2.220	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:3:	4:4:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:C-4:O-1:	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6a]C[5]N)(CCO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(CH3)(O)	112.5775	0.241	2	112.5775	0.058	2	112.5775	0.058	2	112.5775	0.058	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:4:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]C)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(OC)(O)	110.1955	2.792	2	110.1955	7.797	2	110.1955	7.797	2	110.7620	4.861	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:4:	4:2:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3)	C(CC[6a]C[5]H)(OH)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(OH)(O)	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	110.7620	4.861	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:3:4:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:C-3:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]H)(CHH)(COO)	115.1870	0.621	2	115.1870	0.385	2	115.1870	0.385	2	115.1870	0.385	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:2:1:	4:2:1:	C[5]-4:C[6a]-3:C-3:H-1:	N[5]-3:C-4:O[5]-2:H-1:	C-4:O-2:O-1:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	C[5](N[5]C[5]S)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(COO)(H)	C[5](N[5]C[5]S)(CC[6a]CH)(O[5]C[5])(H){1|C<3>,3|H<1>}	C(CC[6a]C[5]H)(OC)(O)	110.0350	0.000	1	110.0350	0.000	1	110.0350	0.000	1	108.9610	2.307	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:2:1:	4:2:1:	C[5]-4:C[6a]-3:C-3:H-1:	N[5]-3:C-4:S[5]-2:H-1:	C-4:O-2:O-1:	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H)	C(CC[6a]C[5]H)(OC)(O)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(COO)(H)	C[5](N[5]C[5]S)(CC[6a]CH)(S[5]C[5])(H){4|H<1>}	C(CC[6a]C[5]H)(OC)(O)	107.8870	0.000	1	107.8870	0.000	1	107.8870	0.000	1	108.9610	2.307	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:2:1:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]C)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]C)(CC[6a]CH)(O[5]C[5])(H){1|C<3>,1|O<1>}	C(CC[6a]C[5]H)(CHH)(H)	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	110.7530	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:C-3:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]H)(CCO)(CHH)	113.7830	0.000	1	113.7830	0.000	1	113.7830	0.000	1	113.7830	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:2:3:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C-4:C-3:C-3:	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO)	C(CC[6a]C[5]H)(CHH)(COO)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	C(CC[6a]C[5]H)(CHH)(COO)	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	110.2250	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:2:4:	4:3:2:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C-3:C-2:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CH3)	C(CC[6a]C[5]H)(CHH)(CN)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CH3){1|C<3>}	C(CC[6a]C[5]H)(CHH)(CN)	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	112.4310	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:2:4:	4:3:3:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C-4:C-3:C-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(N[5]C[5])(CCCH)	C(CC[6a]C[5]H)(CCO)(CHH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCC)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(N[5]C[5])(CCCH){1|C<3>}	C(CC[6a]C[5]H)(CCO)(CHH)	115.4790	0.000	1	115.4790	0.000	1	115.4790	0.000	1	115.4790	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(CCH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH){1|C<4>,2|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CCH)(H)	110.9530	0.076	2	110.9530	0.006	2	111.0080	0.012	3	111.0080	0.012	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:3:4:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5a]C[5a]O[5a])(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH){2|C<3>,3|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	111.1180	0.000	1	111.1180	0.000	1	111.0080	0.012	3	111.0080	0.012	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5,6]H)(CC[6a]O)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CCCH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	110.4680	3.261	2	110.4680	10.635	2	110.4680	10.635	2	110.4680	10.635	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	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>}	C(CC[5]CH)(OC)(O)	112.5215	0.575	2	112.5215	0.330	2	112.6760	0.301	4	112.6760	0.301	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]H)(COO)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CCCH)(H){2|H<1>,5|C<3>}	C(CC[5]CH)(OC)(O)	112.8305	0.691	2	112.8305	0.477	2	112.6760	0.301	4	112.6760	0.301	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	3:4:4:1:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CC[6a]CH)(H)	C(CC[6a]C[5]H)(CC[6a]N)(H)	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6]H)(CC[6a]CH)(H){1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C(CC[6a]C[5]H)(CC[6a]N)(H)	109.1040	0.249	2	109.1040	0.062	2	109.1040	0.062	2	109.1040	0.062	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H)	C(CC[5]HN)(CHH)(H)	C(C[5]C[5]O[5]H)(CCH)(NHS)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCHN)(H){2|C<4>}	C(CC[5]HN)(CHH)(H)	111.8880	0.708	3	111.8880	0.501	3	111.8880	0.501	3	111.8880	0.501	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:2:4:1:	4:4:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]O[5]H)(CCO)2(H)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CCCH)(H)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]O[5]H)(CCO)2(H)	C[5](C[5]C[5,6a]C[6a]H)(O[5]C[5,6a])(CCCH)(H){4|C<3>}	C(CC[5]CH)(CH3)(O)	112.1695	2.607	2	112.1695	6.797	2	112.1695	6.797	2	112.1695	6.797	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[5]CH)(OC)(O)	111.1710	1.922	2	111.1710	3.694	2	111.5410	1.757	4	110.9692	4.056	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5]N[5]H)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[5]CH)(OH)(O)	111.9110	1.015	2	111.9110	1.031	2	111.5410	1.757	4	110.9692	4.056	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,3|H<1>}	C(CC[5]CH)(OC)(O)	111.4340	2.725	2	111.7018	2.203	6	111.7018	2.203	6	110.9692	4.056	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(COO)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(OC)(O)	111.8358	1.060	4	111.7018	2.203	6	111.7018	2.203	6	110.9692	4.056	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-3:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHN)(H)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]N[5]H)(COO)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]C)(CCHN)(H){1|H<1>,1|O<1>}	C(CC[5]HN)(OC)(O)	107.6275	1.213	2	107.6275	1.471	2	107.6275	1.471	2	110.9692	4.056	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:1:	4:3:4:	C[5]-4:C-3:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:C-4:	C(C[5]C[5]2H)(CCC)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHN)(H)	C(CC[5]HN)(CC[6a]H)(CH3)	C(C[5]C[5]2H)(CCC)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CCHN)(H){3|H<1>}	C(CC[5]HN)(CC[6a]H)(CH3)	110.6100	0.000	1	110.6100	0.000	1	110.6100	0.000	1	110.6100	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:3:	4:3:1:	C[5]-4:C-3:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO)	C(CC[5]HN)(CC[6a]H)(H)	C(C[5]C[5]2C)(CCH)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CCHN)(CCO){4|H<1>}	C(CC[5]HN)(CC[6a]H)(H)	112.0050	0.000	2	112.0050	0.000	2	112.0050	0.000	2	111.7166	0.332	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:3:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CH)(COO){4|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	111.7460	0.000	1	111.7460	0.000	1	111.5243	0.526	3	111.7166	0.332	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:3:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){1|O<1>,2|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	112.1130	0.000	1	111.4135	0.979	2	111.5243	0.526	3	111.7166	0.332	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:3:4:3:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO)	C(CC[6a]C[5]H)(CHH)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]CH)(COO){4|H<1>}	C(CC[6a]C[5]H)(CHH)(H)	110.7140	0.000	1	111.4135	0.979	2	111.5243	0.526	3	111.7166	0.332	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:2:1:	4:4:3:	C[5]-4:C[5a]-3:C-3:H-1:	C[5,5]-4:C-4:O[5]-2:H-1:	C-4:C-4:C-3:	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C[5](C[5,5]C[5,5]C[5]H)(CC[5a]CH)(O[5]C[5])(H)	C(CC[5a]C[5]H)(CH3)(CHH)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C[5](C[5,5]C[5,5]C[5]H)(CC[5a]CH)(O[5]C[5])(H){1|C<4>,1|O<1>,2|H<1>,2|N<2>}	C(CC[5a]C[5]H)(CH3)(CHH)	111.8760	0.000	1	111.8760	0.000	1	111.8760	0.000	1	111.8760	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:2:3:	4:3:1:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:C-4:N[5]-2:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	C(CC[6a]C[5]H)(CC[6a]H)(H)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C(CC[6a]C[5]H)(CC[6a]H)(H)	110.3540	0.888	2	110.3540	0.789	2	110.3540	0.789	2	110.3540	0.789	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	N[5]-3:C-4:O-1:	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C(N[5]C[5]2)(CC[5]CH)(O)	115.7640	0.000	1	115.7640	0.000	1	115.7640	0.000	1	115.7640	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[3,5]C[5]H)(COO)2(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[3,5]C[5]H)(COO)2(H)	C[5](C[3,5]C[3,5]C[3]S)(C[5]O[5]HO)(CCCH)(H){3|H<1>}	C(CC[5]CH)(OC)(O)	111.4375	1.067	2	111.4375	1.139	2	111.4375	1.139	2	111.6309	2.069	18	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,5,6]-4:C[5]-4:C-4:H-1:	C-4:S-2:O-1:	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(SC[3x6])(O)	C(C[5]C[5,5,6]C[5]H)(COS)2(H)	C[5](C[5,5,6]C[5,5,6]C[5,6]C[5])(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|O<1>,2|C<4>,5|H<1>}	C(CC[5]CH)(SC[3x6])(O)	112.0720	1.940	2	112.0720	3.765	2	112.0720	3.765	2	111.6309	2.069	18	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]CH)(OH)(O)	108.8000	0.000	1	108.8000	0.000	1	108.8000	0.000	1	111.6309	2.069	18	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CN[5]O)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C(CC[5]CH)(OC)(O)	110.9330	0.000	1	110.9330	0.000	1	111.6238	4.223	5	111.6309	2.069	18	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(COO)2(H)	C[5](C[5]C[5,6a]C[6a]H)(C[5]C[5,6a]CH)(CCCH)(H){4|C<3>}	C(CC[5]CH)(OC)(O)	111.7965	2.331	4	111.7965	5.432	4	111.6238	4.223	5	111.6309	2.069	18	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:S-2:O-1:	C(C[5]C[5]2H)(COS)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(SC)(O)	C(C[5]C[5]2H)(COS)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(SC)(O)	111.6028	0.573	6	111.6028	0.329	6	111.6028	0.329	6	111.6309	2.069	18	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-3:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(COO)(NOO)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHN)(H)	C(CC[5]HN)(OC)(O)	C(C[5]C[5]2H)(COO)(NOO)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CCHN)(H){2|C<3>}	C(CC[5]HN)(OC)(O)	112.9005	0.168	2	112.9005	0.028	2	112.9005	0.028	2	111.6309	2.069	18	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-3:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CCH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]CH)(CCH)(H)	109.5940	0.000	1	109.5940	0.000	1	109.5940	0.000	1	109.5940	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:2:	4:2:1:	C[5]-4:C-3:N-3:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHN)(OH)	C(CC[5]HN)(OC)(O)	C(C[5]C[5,5]C[5]O)(COO)(NCC)(H)	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCHN)(OH){2|C<4>,2|H<1>,2|O<2>}	C(CC[5]HN)(OC)(O)	112.3320	0.000	1	112.3320	0.000	1	112.3320	0.000	1	112.3320	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:2:	4:3:1:	C[5]-4:C[6]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH)	C(CC[5]C[6]H)(CHH)(H)	C(C[5]C[5]2O)(C[6]C[6]2)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(CC[6]CH)(OH){2|C<3>}	C(CC[5]C[6]H)(CHH)(H)	111.0850	0.000	1	111.0850	0.000	1	111.0850	0.000	1	111.0850	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCH)(CNO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3)	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3){2|C<3>}	C(CC[5]CH)(CCO)(H)	113.1190	0.000	1	113.1190	0.000	1	113.1190	0.000	1	112.0920	2.109	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:1:	4:4:4:4:	4:3:1:	C[5]-4:C-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:N-3:O-1:	C(C[5]C[5]2C)(CCH)(CNO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3)	C(CC[5]CH)(NC[6]H)(O)	C(C[5]C[5]2C)(CCH)(CNO)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CCCH)(CH3){2|C<3>}	C(CC[5]CH)(NC[6]H)(O)	111.0650	0.000	1	111.0650	0.000	1	111.0650	0.000	1	112.0920	2.109	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:2:	3:3:4:1:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(H)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(COO)(OH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]O)(OC)(O)	110.7275	1.404	2	110.7275	1.970	2	110.7275	1.970	2	110.7275	1.970	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:2:	3:3:4:2:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(OH)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(COO)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(OH){2|C<3>,2|H<1>}	C(CC[6a]C[5]O)(OC)(O)	106.6670	0.000	1	106.6670	0.000	1	106.6670	0.000	1	106.6670	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:2:	3:3:4:3:	4:2:1:	C[5]-4:C[6a]-3:C-3:N-2:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]N)(OC)(O)	108.4900	0.000	1	108.4900	0.000	1	108.4900	0.000	1	110.8750	3.135	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:2:	3:3:4:3:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(OC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CO)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]O)(OC)(O)	111.3520	1.488	5	111.3520	2.213	5	111.3520	2.213	5	110.8750	3.135	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:2:	3:4:2:1:	4:2:1:	C[5]-4:C[6a]-3:C-3:O-2:	C[5]-3:C-4:O[5]-2:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	C[5](C[5]C[5]H)(CC[6a]CO)(O[5]C[5])(H)	C(CC[6a]C[5]O)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(COO)(OH)	C[5](C[5]C[5]H)(CC[6a]CO)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]O)(OC)(O)	109.3066	0.687	8	109.3066	0.471	8	109.3066	0.471	8	109.3066	0.471	8	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:2:	4:4:4:4:	3:4:1:	C[5]-4:C-3:C-3:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C[5]-3:C-4:H-1:	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3)	C(C[5]C[5]2)(CC[5]CO)(H)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3){1|O<1>}	C(C[5]C[5]2)(CC[5]CO)(H)	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	117.1770	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:2:	4:4:4:4:	4:4:3:	C[5]-4:C-3:C-3:O-2:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-4:C-3:	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3)	C(CC[5]CO)(CHHO)(CHH)	C(C[5]C[5]2C)(CC[5]H)(CCC)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]CH)(CCCO)(CH3){1|O<1>}	C(CC[5]CO)(CHHO)(CHH)	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	112.1650	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:3:3:	3:4:2:1:	4:2:1:	C[5]-4:C[6a]-3:N-3:C-3:	C[5]-3:C-4:O[5]-2:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[5](C[5]C[5]H)(CC[6a]CN)(O[5]C[5])(H)	C(CC[6a]C[5]N)(OC)(O)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]H)(COO)	C[5](C[5]C[5]H)(CC[6a]CN)(O[5]C[5])(H){1|H<1>,1|O<1>}	C(CC[6a]C[5]N)(OC)(O)	105.2290	0.000	1	105.2290	0.000	1	105.2290	0.000	1	105.2290	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	3:3:4:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	108.8365	0.047	2	108.8365	0.002	2	108.8365	0.002	2	108.8365	0.002	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	3:3:4:2:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]C[5]O)(CC[6a]O)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	110.1620	0.000	1	110.1620	0.000	1	110.1620	0.000	1	110.1620	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	3:3:4:3:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5,6a]N[5]C)(CC[6a]O)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]C)(CCCH)(COO){1|H<1>,2|C<3>,2|O<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	113.0100	0.000	1	113.0100	0.000	1	113.0100	0.000	1	113.0100	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	3:3:4:4:	4:4:3:	C[5]-4:C-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:C-4:	Si-4:C-4:C-3:	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2	C(SiC[6a]CC)(CC[5]CH)(CHH)	C(C[5]C[5]N[5]C)(CSiC)(CH3)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CCCH)2{1|C<3>,1|O<1>}	C(SiC[6a]CC)(CC[5]CH)(CHH)	113.2220	0.000	1	113.2220	0.000	1	113.2220	0.000	1	113.2220	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	3:4:4:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C(C[6a]C[6a]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CC[6a]O)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5]CH)(O)	109.2830	0.000	1	109.2830	0.000	1	109.2830	0.000	1	109.2830	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	4:2:4:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	B[5]-4:O[5]-2:C-4:H-1:	N[6]-3:C-4:H-1:	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C[5](B[5]C[6a]2O[5])(O[5]C[5])(CCCH)(H)	C(N[6]C[6]2)(CC[5]CH)(H)	C(C[5]B[5]O[5]H)(CN[6]H)(CH3)(H)	C[5](B[5]C[6a]2O[5])(O[5]C[5])(CCCH)(H){1|B<4>,4|C<3>}	C(N[6]C[6]2)(CC[5]CH)(H)	109.8510	0.000	1	109.8510	0.000	1	109.8510	0.000	1	109.8510	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C-4:H-1:	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H)	C(C[5]C[5]O[5])(CC[5]CH)(H)	C(C[5]C[5]2H)(CC[5]H)(CH3)(H)	C[5](C[5]C[5]CC)(C[5]C[5]H)(CCCH)(H){1|O<1>}	C(C[5]C[5]O[5])(CC[5]CH)(H)	108.2350	0.000	1	108.2350	0.000	1	108.2350	0.000	1	115.2937	37.571	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	4:3:4:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	N[5]-3:C-4:O-1:	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H)	C(N[5]C[5]2)(CC[5]CH)(O)	C(C[5]C[5]N[5]H)(CN[5]O)(CH3)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>}	C(N[5]C[5]2)(CC[5]CH)(O)	118.8230	0.636	2	118.8230	0.405	2	118.8230	0.405	2	115.2937	37.571	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:1:	4:4:4:1:	3:4:1:	C[5]-4:C-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-3:C-4:O-1:	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H)	C(C[6]C[6]2)(CC[5]CH)(O)	C(C[5]C[5,6]C[5]H)(CC[6]O)(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CCCH)(H){2|C<4>,5|H<1>}	C(C[6]C[6]2)(CC[5]CH)(O)	109.6830	0.000	1	109.6830	0.000	1	109.6830	0.000	1	109.6830	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:2:	4:4:4:1:	4:4:1:	C[5]-4:C-3:C-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-4:C-4:O-1:	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H)	C(C[5]C[5]2O)(CC[5]CO)(O)	C(C[5]C[5]2H)(CC[5]O)(CH3)(OH)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CCCO)(H){1|O<1>,2|C<4>}	C(C[5]C[5]2O)(CC[5]CO)(O)	111.0305	0.449	2	111.0305	0.202	2	111.0305	0.202	2	111.0305	0.202	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:3:	3:2:4:1:	4:2:1:	C[5]-4:N-3:C-4:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCCN)(H)	C(CC[5]CN)(OC)(O)	C(C[5]C[5]O[5]H)(NC[6a]H)(CH3)(COO)	C[5](C[5]C[5]H)(O[5]C[5])(CCCN)(H){1|H<1>,1|O<1>}	C(CC[5]CN)(OC)(O)	107.5960	0.000	1	107.5960	0.000	1	107.5960	0.000	1	107.5960	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:3:	3:3:4:4:	4:2:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]C)(OC)(O)	108.7110	0.000	2	108.7110	0.000	2	108.7110	0.000	2	108.7110	0.000	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:3:	3:3:4:4:	4:4:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:N-4:O-1:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH)	C(CC[6a]C[5]C)(NH3)(O)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CCHH)(CNO)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]C)(NH3)(O)	112.5350	0.000	1	112.5350	0.000	1	112.5350	0.000	1	112.5350	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:3:4:3:	3:4:2:1:	4:2:1:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C-4:O[5]-2:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CC)(O[5]N[5])(H)	C(CC[6a]C[5]C)(OC)(O)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(CCHH)(COO)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]CC)(O[5]N[5])(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[6a]C[5]C)(OC)(O)	106.9550	0.000	1	106.9550	0.000	1	106.9550	0.000	1	106.9550	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]O[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]O)(O[5]C[5])(CCCH)(COO){1|C<4>,3|H<1>}	C(CC[5]CH)(CC[6a]H)(H)	111.8190	0.000	1	111.8190	0.000	1	110.0534	0.795	12	110.0534	0.795	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]CH)(CHH)(H)	109.2268	0.759	4	109.2268	0.576	4	110.0534	0.795	12	110.0534	0.795	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[6]O[5])(O[5]B[5])(CCCH)(CCO){2|C<4>,2|F<1>}	C(CC[5]CH)(CHH)(H)	110.2023	0.490	3	110.2023	0.240	3	110.0534	0.795	12	110.0534	0.795	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:2:4:3:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]O[5]N)(O[5]B[5])(CCCH)(CCO){2|F<1>}	C(CC[5]CH)(CHH)(H)	110.3270	0.330	4	110.3270	0.109	4	110.0534	0.795	12	110.0534	0.795	12	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:2:4:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(CH3)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]C)(CH3)(CCH)(H)	C[5](C[5]N[5]C)(O[5]C[5])(CCCH)(CH3){1|C<3>,1|O<1>}	C(CC[5]CH)(CHH)(H)	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	111.1260	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:2:4:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:N[5]-3:N[5]-2:C-4:	C-4:O-2:O-1:	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH)	C(CC[5]CH)(OC)(O)	C(C[5]C[6a]N[5]2)(CH3)(COO)(H)	C[5](C[6a]C[6a]2)(N[5]C[5]S)(N[5]C[5])(CCCH){3|C<3>,4|H<1>}	C(CC[5]CH)(OC)(O)	110.3850	0.069	2	110.3850	0.005	2	110.3850	0.005	2	110.3850	0.005	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:2:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C[5]-3:N[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5])(CCCH)	C(CC[5]CH)(CCH)(H)	C(C[5]C[6a]C[5]N[5])(CCHH)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(N[5]C[5])(CCCH){1|N<3>,2|H<1>,3|C<3>}	C(CC[5]CH)(CCH)(H)	111.8655	1.060	2	111.8655	1.124	2	111.8655	1.124	2	111.6850	0.659	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:2:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[6a]-3:C[5]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCCH)	C(CC[5]CH)(CHH)(H)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(O[5]C[5])(CCCH){1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C(CC[5]CH)(CHH)(H)	111.3240	0.000	1	111.3240	0.000	1	111.3240	0.000	1	111.6850	0.659	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:N-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CHHN)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(NC[6a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(OC)(O)	112.2880	0.000	1	112.2880	0.000	1	112.2880	0.000	1	112.3113	0.283	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(CCCH)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]O[5]O)(CCCH){3|H<1>,4|C<3>}	C(CC[5]CH)(OC)(O)	112.3400	0.000	1	112.3400	0.000	1	112.3190	0.425	3	112.3113	0.283	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(C[5]N[5]O)(CCCH)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[6a]C[5])(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]N[6a])(C[5]N[5]O)(CCCH){1|Br<1>,2|H<1>,4|C<3>}	C(CC[5]CH)(OC)(O)	112.3085	0.921	2	112.3085	0.849	2	112.3190	0.425	3	112.3113	0.283	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:3:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C-4:N-3:O-1:	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCCH)	C(CC[5]CH)(NC[6a]H)(O)	C(C[5]C[5,6a]C[5a]C[5])(CH3)(CNO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CCCH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C(CC[5]CH)(NC[6a]H)(O)	118.8115	0.671	2	118.8115	0.450	2	118.8115	0.450	2	118.8115	0.450	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	3:4:1:	C[5]-4:C[6]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:O-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H)	C(C[6a]C[6a]2)(CC[5]C[6]H)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6,6a]2H)(CC[6a]O)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H){1|Cl<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5]C[6]H)(O)	109.6960	0.000	1	109.6960	0.000	1	109.6960	0.000	1	109.6960	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6a]2H)(CCHH)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CCCH)(H){2|H<1>,4|C<3>}	C(CC[5]CH)(OH)(O)	111.0250	0.000	1	111.0250	0.000	1	111.0250	0.000	1	109.7592	1.965	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(OC)(O)	108.5395	1.610	2	108.5395	2.592	2	109.1283	2.336	3	109.7592	1.965	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]N[5]H)(CF3)(COO)(H)	C[5](C[5]N[5]O)(N[5]C[5]C)(CCCH)(H){1|C<4>,1|O<1>}	C(CC[5]CH)(OC)(O)	110.3060	0.000	1	110.3060	0.000	1	109.1283	2.336	3	109.7592	1.965	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:1:	4:2:1:	C[5]-4:C[6]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H)	C(CC[5]C[6]H)(OC)(O)	C(C[5]C[5,6a]C[5]H)(C[6]C[6]2H)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]CH)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]C[6]H)(OC)(O)	110.3860	0.000	1	110.3860	0.000	1	110.3860	0.000	1	109.7592	1.965	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(OC)(O)	110.0030	0.000	1	110.0030	0.000	1	110.0030	0.000	1	110.0030	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5,6a]C[5]O)(CC[6a]HH)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(CCC)(H)	110.1600	0.000	1	110.1600	0.000	1	113.4526	6.148	5	113.4526	6.148	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|Br<1>,1|C<4>,2|C<3>}	C(CC[5]CH)(CCH)(H)	115.2315	0.361	2	114.2758	3.681	4	113.4526	6.148	5	113.4526	6.148	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6a]C[5]O)(CH3)(CCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCH)(OC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CH)(CCH)(H)	113.3200	2.694	2	114.2758	3.681	4	113.4526	6.148	5	113.4526	6.148	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH)	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2O)(CCHH)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH){2|C<3>}	C(CC[5]CH)(CCHH)(O)	109.3630	0.000	1	109.3630	0.000	1	109.9635	0.721	2	109.9635	0.721	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:2:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:O-2:	C-4:C-4:O-1:	C(C[5]C[5]2O)(CH3)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5]2O)(CH3)(CCO)(H)	C[5](C[5]C[5,6a]O)2(CCCH)(OH){2|C<3>}	C(CC[5]CH)(CH3)(O)	110.5640	0.000	1	110.5640	0.000	1	109.9635	0.721	2	109.9635	0.721	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2C)(CC[6a]HH)(CCH)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH){1|C<3>}	C(CC[5]CH)(CCH)(H)	113.8730	1.031	4	113.8730	1.064	4	114.2780	1.626	6	114.2780	1.626	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CF3)(CCH)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2C)(CF3)(CCH)(H)	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CCCH)(CH3){3|C<3>}	C(CC[5]CH)(CC[6a]H)(H)	113.8690	0.000	1	113.8690	0.000	1	114.2780	1.626	6	114.2780	1.626	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:3:4:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CH3)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)(CH3)	C(CC[5]CH)(CCO)(H)	C(C[5]C[5]2C)(CH3)(CCH)(H)	C[5](C[5]C[5]C)(C[5]C[5]O)(CCCH)(CH3){1|C<3>,1|C<4>,2|H<1>}	C(CC[5]CH)(CCO)(H)	116.3070	0.000	1	116.3070	0.000	1	114.2780	1.626	6	114.2780	1.626	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:4:2:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(CCCH)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(CCCH){1|C<4>}	C(CC[5]CH)(CCH)(H)	111.2215	2.435	2	111.2215	5.927	2	111.2215	5.927	2	111.2215	5.927	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|C<3>,2|H<1>}	C(CC[5]CH)(CCH)(H)	109.0880	0.000	1	109.0880	0.000	1	109.0880	0.000	1	108.3937	0.904	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	3:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(NCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CNO)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CCCH)(H){2|C<3>,4|H<1>}	C(CC[5]CH)(NCH)(O)	108.0465	1.042	2	108.0465	1.085	2	108.0465	1.085	2	108.3937	0.904	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-1:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(C)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(C)(H)	111.0870	0.000	2	111.0870	0.000	2	111.0870	0.000	2	111.0870	0.000	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(OC)(O)	107.6170	0.597	4	107.6170	0.357	4	108.0726	1.305	5	108.0726	1.305	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCH)(H){1|C<4>,3|H<1>}	C(CC[5]CH)(OH)(O)	109.8950	0.000	1	109.8950	0.000	1	108.0726	1.305	5	108.0726	1.305	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|H<1>,1|O<1>}	C(CC[5]CH)(CHH)(H)	111.9733	0.453	6	111.6550	0.880	7	111.1956	2.099	9	111.1956	2.099	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCCH)(H){1|O<1>,1|S<4>}	C(CC[5]CH)(CHH)(H)	109.7450	0.000	1	111.6550	0.880	7	111.1956	2.099	9	111.1956	2.099	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(H)	C[5](C[5]O[5]CC)(O[5]C[5])(CCCH)(H){1|O<1>}	C(CC[5]CH)(CCC)(H)	108.0280	0.000	1	108.0280	0.000	1	111.1956	2.099	9	111.1956	2.099	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:2:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]O[5]H)(CHHO)(CCH)(H)	C[5](C[5]O[5]CH)(O[5]C[5])(CCCH)(H){2|C<4>}	C(CC[5]CH)(CCH)(H)	111.1470	0.000	1	111.1470	0.000	1	111.1956	2.099	9	111.1956	2.099	9	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:2:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[6a]-3:O[5]-2:C-4:	C-4:C-3:H-1:	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[5]C[6a]N[5]O)(C[6a]C[6a]2)(O[5]C[5])(CCCH)	C(CC[5]CH)(CHH)(H)	C(C[5]C[6a]C[5]O[5])(CH3)(CCH)(H)	C[5](C[5]C[6a]N[5]O)(C[6a]C[6a]2)(O[5]C[5])(CCCH){1|O<1>,2|H<1>,5|C<3>}	C(CC[5]CH)(CHH)(H)	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	113.3880	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:1:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-1:O-1:	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(O)2	C(C[5]C[5]N[5]H)(CCHH)(COO)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CCCH)(H){1|H<1>,1|N<3>}	C(CC[5]CH)(O)2	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	110.0830	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,5]C[5]H)(CCHH)(COO)(H)	C[5](C[5,5]C[5,6a]C[5,5]H)(C[5]C[5]H)(CCCH)(H){1|N<3>,2|C<3>,2|H<1>}	C(CC[5]CH)(OC)(O)	109.9780	0.000	1	109.9780	0.000	1	109.9780	0.000	1	110.9600	5.099	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CCCH)(H){2|C<4>,3|H<1>}	C(CC[5]CH)(OH)(O)	111.7560	0.000	1	111.7560	0.000	1	111.7560	0.000	1	110.9600	5.099	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CCCH)(H){3|H<1>}	C(CC[5]CH)(OC)(O)	107.8250	0.000	1	107.8250	0.000	1	111.0065	7.963	4	110.9600	5.099	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5]2H)(CCCH)(COO)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCH)(H){1|C<3>,1|O<1>}	C(CC[5]CH)(OH)(O)	109.5760	0.000	1	109.5760	0.000	1	111.0065	7.963	4	110.9600	5.099	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(OC)(O)	113.3125	1.042	2	113.3125	1.085	2	111.0065	7.963	4	110.9600	5.099	6	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]N[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]S)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CHH)(H)	108.7210	0.000	1	108.7210	0.000	1	108.7210	0.000	1	112.7628	14.064	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]Si)(CCCH)(H){1|Si<4>,1|C<4>,1|H<1>}	C(CC[5]CH)(CCH)(H)	116.7200	0.382	2	116.7200	0.146	2	114.9860	9.093	3	112.7628	14.064	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CHHO)(CCH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]S)(CCCH)(H){1|C<4>,2|H<1>}	C(CC[5]CH)(CHH)(H)	111.5180	0.000	1	111.5180	0.000	1	114.9860	9.093	3	112.7628	14.064	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]H)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CCCH)(H){4|H<1>}	C(CC[5]CH)(CHH)(H)	110.1350	0.000	1	110.1350	0.000	1	110.1350	0.000	1	112.7628	14.064	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:3:2:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-3:O-2:	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)(H)	C(CC[5]CH)(CCH)(OSi)	C(C[5]C[5]2H)(CCCH)(CCO)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]O)(CCCH)(H){2|C<4>,3|C<3>}	C(CC[5]CH)(CCH)(OSi)	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	111.7270	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H)	C(CC[5]CH)(CCCH)(O)	C(C[5]C[5]N[5]H)(CH3)(CCO)(H)	C[5](C[5]O[5]CC)(N[5]C[5]C)(CCCH)(H){1|O<1>}	C(CC[5]CH)(CCCH)(O)	113.2580	0.000	1	113.2580	0.000	1	113.2580	0.000	1	113.2580	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:2:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:N-2:	C-4:C-3:H-1:	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(NN)	C(CC[5]CH)(CC[6a]H)(H)	C(C[5]C[5]2N)(CHHN)(CCH)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CCCH)(NN){2|C<3>}	C(CC[5]CH)(CC[6a]H)(H)	113.1810	0.000	1	113.1810	0.000	1	113.1810	0.000	1	113.1810	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:3:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CH3)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CCCH)(COO){1|O<1>,2|H<1>}	C(CC[5]CH)(CHH)(H)	109.4420	0.000	1	109.4420	0.000	1	109.4420	0.000	1	109.4420	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:3:4:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]N[5]C)(CCHH)(CCH)(H)	C[5](C[5]C[5]HH)(N[5]N[5]S)(CCCH)(CH3){1|C<3>}	C(CC[5]CH)(CHH)(H)	111.8245	1.648	2	111.8245	2.717	2	111.8245	2.717	2	111.8245	2.717	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(OC)(O)	109.9600	0.000	1	109.9600	0.000	1	109.2830	2.602	12	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,2|C<4>,4|H<1>}	C(CC[5]CH)(OH)(O)	109.6820	0.835	4	109.6820	0.697	4	109.2830	2.602	12	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CCHH)(COO)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HO)(CCCH)(H){3|C<4>,4|H<1>}	C(CC[5]CH)(OH)(O)	109.1790	0.000	1	109.1790	0.000	1	109.2830	2.602	12	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCH)(H){3|H<1>,4|C<4>}	C(CC[5]CH)(OH)(O)	111.1680	1.302	2	111.1680	1.696	2	109.2830	2.602	12	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(OH)(O)	107.5695	2.607	2	107.7982	2.600	4	109.2830	2.602	12	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OH)(O)	C(C[5]C[5,6]C[5]H)(CH3)(COO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(OH)(O)	108.0270	0.891	2	107.7982	2.600	4	109.2830	2.602	12	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CCHH)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CCHH)(COO)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<2>,3|H<1>}	C(CC[5]CH)(OC)(O)	116.0050	0.000	2	116.0050	0.000	2	113.6193	17.074	3	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CHHO)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H)	C(CC[5]CH)(OC)(O)	C(C[5]C[5]2H)(CHHO)(COO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HO)(CCCH)(H){1|C<4>,1|O<2>,2|H<1>}	C(CC[5]CH)(OC)(O)	108.8480	0.000	1	108.8480	0.000	1	113.6193	17.074	3	110.1503	7.707	15	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	C(CC[5]CH)(CCH)(H)	108.6300	0.000	1	110.5383	1.575	26	110.5047	1.576	31	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,4|H<1>}	C(CC[5]CH)(CCH)(H)	110.5490	0.725	5	110.5383	1.575	26	110.5047	1.576	31	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CH)(CCH)(H)	109.6544	0.967	9	110.5383	1.575	26	110.5047	1.576	31	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(CCH)(H)	111.4300	1.018	11	110.5383	1.575	26	110.5047	1.576	31	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){1|O<2>,2|C<4>,4|H<1>}	C(CC[5]CH)(CHH)(H)	110.3302	1.391	5	110.3302	1.934	5	110.5047	1.576	31	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(NCO)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CNO)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCH)(H){2|C<4>,5|H<1>}	C(CC[5]CH)(NCO)(O)	109.4740	0.540	2	109.4740	0.292	2	109.4740	0.292	2	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CHP)(H)	C(C[5]C[5]2H)(CCHH)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|O<1>,2|H<1>}	C(CC[5]CH)(CHP)(H)	110.2640	0.000	1	110.2640	0.000	1	110.7993	0.362	4	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H)	C(CC[5]CH)(CHH)(H)	C(C[5]C[5]2H)(CC[6a]HO)(CCH)(H)	C[5](C[5]C[5]HO)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C(CC[5]CH)(CHH)(H)	111.6200	0.000	1	111.6200	0.000	1	110.7993	0.362	4	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCH)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CC)(C[5]C[5]HH)(CCCH)(H){1|C<3>,1|H<1>}	C(CC[5]CH)(CCH)(H)	110.4510	0.000	1	110.4510	0.000	1	110.7993	0.362	4	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H)	C(CC[5]CH)(CCC)(H)	C(C[5]C[5]2H)(CH3)(CCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CCCH)(H){1|S<4>,2|H<1>}	C(CC[5]CH)(CCC)(H)	110.8620	0.000	1	110.8620	0.000	1	110.7993	0.362	4	110.4808	1.420	37	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H)	C(CC[5]CH)(CH3)(O)	C(C[5]C[5,6]C[5]H)(CH3)(CCO)(H)	C[5](C[5,6]C[5,6]C[6]S)(C[5]C[5,6]HH)(CCCH)(H){1|C<3>,1|C<4>,2|H<1>,2|S<2>}	C(CC[5]CH)(CH3)(O)	108.7650	0.000	1	108.7650	0.000	1	108.7650	0.000	1	109.5783	1.227	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:1:	4:4:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H)	C(CC[5]CH)(CCHH)(O)	C(C[5]C[5]2H)(CCHH)(CCO)(H)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CCCH)(H){4|H<1>}	C(CC[5]CH)(CCHH)(O)	109.9850	1.209	2	109.9850	1.462	2	109.9850	1.462	2	109.5783	1.227	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:1:	4:4:4:4:	4:3:1:	C[5]-4:C-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C[5](C[5]C[5]HH)2(CCCH)(CH3)	C(CC[5]CH)(CHO)(H)	C(C[5]C[5]2C)(CCCH)(CCH)(H)	C[5](C[5]C[5]HH)2(CCCH)(CH3){1|C<4>,3|H<1>}	C(CC[5]CH)(CHO)(H)	112.0290	0.904	2	112.0290	0.817	2	112.0290	0.817	2	112.0290	0.817	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	3:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCO)(H)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CBrCH)(COO)(OH)	C[5](C[5]C[5]H)(C[5]O[5]O)(CCCO)(H){1|C<4>}	C(CC[5]CO)(OC)(O)	108.9640	0.000	1	108.9640	0.000	1	108.9640	0.000	1	108.9640	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:1:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-1:O-1:	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(O)2	C(C[5]C[5]O[5]H)(CHHN)(COO)(OH)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCCO)(H){1|H<1>,1|O<2>,3|C<4>}	C(CC[5]CO)(O)2	107.4000	0.245	2	107.4000	0.060	2	107.4000	0.060	2	107.4140	0.031	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:1:1:	C[5]-4:C-4:C-3:S-2:	N[5]-4:S[5]-2:C-4:H-1:	C-4:H-1:H-1:	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H)	C(CC[5]CS)(H)2	C(C[5]N[5]S[5]H)(CH3)(CHH)(SRe)	C[5](N[5]C[5]ReC)(S[5]C[5])(CCCS)(H){2|C<4>,2|H<1>}	C(CC[5]CS)(H)2	107.4420	0.000	1	107.4420	0.000	1	107.4420	0.000	1	107.4140	0.031	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:2:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]O[5]H)(CH3)(COO)(OH)	C[5](C[5]C[5]HH)(O[5]C[5])(CCCO)(H){1|C<4>,3|H<1>}	C(CC[5]CO)(OC)(O)	109.5280	0.000	1	109.5280	0.000	1	109.5280	0.000	1	109.5280	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:3:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CCHH)(CCH)(OH)	C[5](C[5]C[5]O[5]C)(O[5]C[5])(CCCO)(H){1|C<3>,3|C<4>}	C(CC[5]CO)(CHH)(H)	109.1630	0.000	1	109.1630	0.000	1	110.7625	5.117	2	110.7625	5.117	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:2:4:1:	4:3:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCCO)(H)	C(CC[5]CO)(CHH)(H)	C(C[5]C[5]O[5]H)(CH3)(CCH)(OC)	C[5](C[5]C[6]O[5]H)(O[5]C[5])(CCCO)(H){1|H<1>,4|C<4>}	C(CC[5]CO)(CHH)(H)	112.3620	0.000	1	112.3620	0.000	1	110.7625	5.117	2	110.7625	5.117	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:3:4:1:	4:3:1:	C[5]-4:C-4:C-3:C-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H)	C(CC[5]CC)(NCC)(O)	C(C[5]C[5]2H)(CH3)(CNO)(CC)	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC3)(H){2|H<1>}	C(CC[5]CC)(NCC)(O)	105.6130	0.000	1	105.6130	0.000	1	105.6130	0.000	1	105.6130	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:3:4:2:	4:4:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:S[5]-3:C-4:S-2:	C-4:C-4:O-1:	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC)	C(CC[5]CO)(CH3)(O)	C(C[5]C[5]S[5]S)(CH3)(CCO)(OH)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CCCO)(SC){4|H<1>}	C(CC[5]CO)(CH3)(O)	108.7700	0.000	1	108.7700	0.000	1	108.7700	0.000	1	108.7700	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:4:4:1:	4:2:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CH3)(COO)(OH)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(OC)(O)	C(C[5]C[5]2H)(CH3)(COO)(OH)	C[5](C[5]N[6a]O[5]H)(C[5]C[5]HH)(CCCO)(H){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CO)(OC)(O)	107.9020	0.000	1	107.9020	0.000	1	107.9020	0.000	1	107.9020	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:O-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H)	C(CC[5]CO)(CCH)(H)	C(C[5]C[5,6]C[5]H)(CH3)(CCH)(OH)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CCCO)(H){1|C<3>,1|C<4>,5|H<1>}	C(CC[5]CO)(CCH)(H)	107.7885	0.777	2	107.7885	0.604	2	107.7885	0.604	2	107.7885	0.604	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:2:	4:4:4:1:	4:4:1:	C[5]-4:C-4:C-3:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C[5](C[5]C[5]HH)2(CCCO)(H)	C(CC[5]CO)(CCCH)(O)	C(C[5]C[5]2H)(CHHO)(CCO)(OH)	C[5](C[5]C[5]HH)2(CCCO)(H){2|C<4>,2|H<1>}	C(CC[5]CO)(CCCH)(O)	113.5765	0.141	2	113.5765	0.020	2	113.5765	0.020	2	113.5765	0.020	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	3:2:4:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CC3)(H)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5,5])(CC3)(H){1|H<1>,4|C<3>}	C(CC[5]CC)(OC)(O)	108.7065	0.926	2	108.7065	0.857	2	108.4188	0.566	4	108.4188	0.566	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	3:2:4:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]O[5]H)(CCHH)(COO)2	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CC3)(H){1|H<1>,1|O<2>,3|C<3>}	C(CC[5]CC)(OC)(O)	108.1310	0.714	2	108.1310	0.510	2	108.4188	0.566	4	108.4188	0.566	4	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	3:3:4:2:	4:2:1:	C[5]-4:C-4:C-3:N-3:	C[5,6a]-3:C[5]-3:C-4:O-2:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(OH)	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]O)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(OH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CN)(OC)(O)	109.3850	0.000	1	109.3850	0.000	1	109.3850	0.000	1	109.3850	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	3:3:4:3:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH)	C(CC[5]CC)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CC)(OC)(O)	111.9835	0.176	2	111.9835	0.031	2	111.9835	0.031	2	110.4590	2.616	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	3:3:4:3:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:S-2:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH)	C(CC[5]CC)(SC[6a])(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(COS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC3)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CC)(SC[6a])(O)	110.0820	0.485	2	110.0820	0.235	2	110.0820	0.235	2	110.4590	2.616	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	3:3:4:3:	4:2:1:	C[5]-4:C-4:C-3:N-3:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:O-2:O-1:	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH)	C(CC[5]CN)(OC)(O)	C(C[5]C[5,6a]C[5]N)(CH3)(COO)(NHS)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCCN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CN)(OC)(O)	108.1640	0.000	1	108.1640	0.000	1	108.1640	0.000	1	110.4590	2.616	5	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	4:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:C-3:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]N[5]H)(CH3)(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H)	C(CC[5]CC)(OC)(O)	C(C[5]C[5]N[5]H)(CH3)(COO)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC3)(H){1|C<3>,3|H<1>}	C(CC[5]CC)(OC)(O)	108.6635	0.400	2	108.6635	0.160	2	108.6635	0.160	2	110.4947	10.139	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	4:3:4:1:	4:2:1:	C[5]-4:C-4:C-3:N-3:	C[5]-4:C[5]-3:C-4:H-1:	C-4:O-2:O-1:	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCN)(H)	C(CC[5]CN)(OC)(O)	C(C[5]C[5]2H)(CC[6a]HH)(COO)(NOO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CCCN)(H){1|C<4>,1|O<1>}	C(CC[5]CN)(OC)(O)	114.1570	0.000	1	114.1570	0.000	1	114.1570	0.000	1	110.4947	10.139	3	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:3:3:	4:4:4:1:	4:3:1:	C[5]-4:C-4:C-3:N-3:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-3:O-1:	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C[5](C[5]C[5]HH)2(CCCN)(H)	C(CC[5]CN)(NCH)(O)	C(C[5]C[5]2H)(CH3)(CNO)(NCH)	C[5](C[5]C[5]HH)2(CCCN)(H){4|H<1>}	C(CC[5]CN)(NCH)(O)	105.9210	0.000	1	105.9210	0.000	1	105.9210	0.000	1	105.9210	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:4:3:	3:2:4:1:	4:3:1:	C[5]-4:C-4:C-4:C-3:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C-3:H-1:	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H)	C(CC[5]CC)(CCH)(H)	C(C[5]C[5]O[5]H)(CH3)2(CCH)	C[5](C[5]C[5]H)(O[5]C[5])(CC3)(H){1|C<4>,1|O<1>}	C(CC[5]CC)(CCH)(H)	108.3290	0.000	1	108.3290	0.000	1	108.3290	0.000	1	108.3290	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:4:3:	3:3:3:4:	4:3:1:	C[5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC3)	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[6a]C[5])(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC3){1|O<2>,3|H<1>,4|C<3>}	C(CC[5]CC)(CHH)(H)	110.6645	0.790	2	110.6645	0.624	2	110.6645	0.624	2	110.6645	0.624	2	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:4:3:	3:3:4:4:	4:3:1:	C[5]-4:C-4:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C-4:C-3:H-1:	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC3)	C(CC[5]CC)(CHH)(H)	C(C[5]C[5,6a]C[5]C)(CH3)2(CCH)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHH)(CC3){1|C<4>,1|H<1>,2|C<3>}	C(CC[5]CC)(CHH)(H)	109.0450	0.000	1	109.0450	0.000	1	109.0450	0.000	1	109.0450	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:4:3:	4:3:4:1:	4:1:1:	C[5]-4:C-4:C-4:C-3:	C[5]-4:C[5]-3:C-4:H-1:	C-4:H-1:O-1:	C(C[5]C[5]2H)(CH3)2(CHO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)(H)	C(CC[5]CC)(H)(O)	C(C[5]C[5]2H)(CH3)2(CHO)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC3)(H){1|C<3>,1|O<1>}	C(CC[5]CC)(H)(O)	111.6640	0.000	1	111.6640	0.000	1	111.6640	0.000	1	111.6640	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	930	0:SP3_SP2_SP3	C	C[5]	C	4:4:4:3:	4:4:4:1:	4:4:1:	C[5]-4:C-4:C-4:C-3:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:C-4:O-1:	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H)	C(CC[5]CC)(CH3)(O)	C(C[5]C[5,5]C[5]H)(CH3)2(CCO)	C[5](C[5,5]C[5]3)(C[5]C[5]HH)(CC3)(H){1|C<3>,1|C<4>,1|O<1>,1|O<2>,5|H<1>}	C(CC[5]CC)(CH3)(O)	108.7920	0.000	1	108.7920	0.000	1	108.7920	0.000	1	108.7920	0.000	1	112.8268	6.760	1183	112.9679	6.686	1348
490	474	941	0:SP3_SP2_SP3	C	C[5,5,6]	N	4:2:1:1:	4:4:4:4:	4:4:	C[5,5,6]-4:N-2:H-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C-4:C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN)	N(CC[5,5,6]HH)(CC[6a]CH)	C(C[5,5,6]C[5,5]C[5,6]2)(NC)(H)2	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]HO)(CHHN){5|H<1>}	N(CC[5,5,6]HH)(CC[6a]CH)	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	111.7840	0.000	1	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5,6]	N	4:4:4:2:	4:4:4:1:	4:2:	C[5,6]-4:C-4:C-4:N-2:	C[5,6]-4:C[5,6]-4:C-4:H-1:	C-4:N-2:	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H)	N(CC[5,6]CC)(NN)	C(C[5,6]C[5,6]2H)(CCHH)(CH3)(NN)	C[5,6](C[5,6]C[5,6]C[5]H)(C[5,6]C[5,6]O[5]H)(CCCN)(H){1|H<1>,1|O<1>,2|C<4>,2|O<2>}	N(CC[5,6]CC)(NN)	107.7270	0.000	1	107.7270	0.000	1	107.7270	0.000	1	107.7270	0.000	1	107.7270	0.000	1	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	3:4:3:2:	4:3:4:1:	4:1:	C[6a]-3:C[5]-4:C-3:N-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:C-1:	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CN)(H)	N(CC[6a]C[5]C)(C)	C(C[6a]C[6a]2)(C[5]C[5]2H)(COO)(NC)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CN)(H){1|C<3>,1|O<1>}	N(CC[6a]C[5]C)(C)	109.5640	0.000	1	109.5640	0.000	1	109.5640	0.000	1	109.5640	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	3:3:3:4:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5,6a]-3:N[5,5a]-3:C[6a]-3:C-4:	C-4:N-2:	C(C[5]C[5,6a]N[5,5a]C[6a])(NN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(CHHN)	N(CC[5]HH)(NN)	C(C[5]C[5,6a]N[5,5a]C[6a])(NN)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5,5a]C[5,5a]N[5a])(C[6a]C[6a]2)(CHHN){1|N<2>,3|H<1>,5|C<3>}	N(CC[5]HH)(NN)	110.1675	2.418	2	110.1675	5.845	2	110.1675	5.845	2	110.1675	5.845	2	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:2:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5,5]O[5]H)(NN)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5,5]O[5]H)(NN)(H)2	C[5](C[5,5]C[5,5]O[5]H)(O[5]C[5])(CHHN)(H){1|H<1>,1|O<2>,3|C<4>}	N(CC[5]HH)(NN)	112.1570	0.000	1	112.1570	0.000	1	112.1570	0.000	1	110.7191	3.650	9	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:2:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CHHN)(H){2|H<1>,2|O<2>}	N(CC[5]HH)(NN)	112.2520	0.000	1	112.2520	0.000	1	110.5394	3.839	8	110.7191	3.650	9	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:2:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<3>,1|O<2>,2|H<1>}	N(CC[5]HH)(NN)	112.0130	0.000	1	110.2947	3.920	7	110.5394	3.839	8	110.7191	3.650	9	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:2:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|C<3>,3|H<1>}	N(CC[5]HH)(NN)	109.4588	2.006	4	110.2947	3.920	7	110.5394	3.839	8	110.7191	3.650	9	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:2:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]O[5]H)(NN)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CHHN)(H){1|N<3>,3|H<1>}	N(CC[5]HH)(NN)	111.1075	2.092	2	110.2947	3.920	7	110.5394	3.839	8	110.7191	3.650	9	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:2:4:1:	4:3:	C[5]-4:N-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:	C(C[5]C[5]O[5]H)(NC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHN)(H)	N(CC[5]HH)(CC[6a]H)	C(C[5]C[5]O[5]H)(NC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5,6])(CHHN)(H){2|C<4>}	N(CC[5]HH)(CC[6a]H)	111.8425	0.496	2	111.8425	0.246	2	112.0255	1.860	4	112.0255	1.860	4	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:2:4:1:	4:3:	C[5]-4:N-2:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C-3:	C(C[5]C[5]O[5]H)(NC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H)	N(CC[5]HH)(CC[5a]H)	C(C[5]C[5]O[5]H)(NC)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CHHN)(H){2|C<4>}	N(CC[5]HH)(CC[5a]H)	112.2085	2.280	2	112.2085	5.200	2	112.0255	1.860	4	112.0255	1.860	4	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:3:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:C[5]-3:C-4:Cl-1:	C-4:N-2:	C(C[5]C[5]2Cl)(NN)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHHN)(Cl)	N(CC[5]HH)(NN)	C(C[5]C[5]2Cl)(NN)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CHHN)(Cl){1|C<4>,2|H<1>}	N(CC[5]HH)(NN)	105.8140	0.000	1	105.8140	0.000	1	105.8140	0.000	1	105.8140	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:3:4:1:	4:4:	C[5]-4:N-2:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	S-4:C-4:	C(C[5]C[5]N[5]H)(NS)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H)	N(SC[6a]OO)(CC[5]HH)	C(C[5]C[5]N[5]H)(NS)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]S)(CHHN)(H){2|C<3>}	N(SC[6a]OO)(CC[5]HH)	109.6980	0.000	1	109.6980	0.000	1	109.6980	0.000	1	109.6980	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:4:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	N(CC[5]HH)(NN)	107.8070	0.000	1	108.3285	0.544	2	108.4680	0.336	5	108.4152	0.286	6	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:4:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]CH)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<4>,1|H<1>,1|N<3>}	N(CC[5]HH)(NN)	108.8500	0.000	1	108.3285	0.544	2	108.4680	0.336	5	108.4152	0.286	6	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:4:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]C[5]H)(C[5]C[5]CH)(CHHN)(H){1|Cl<1>,1|C<3>,1|C<4>,2|H<1>,2|N<3>}	N(CC[5]HH)(NN)	108.4120	0.000	1	108.4120	0.000	1	108.4680	0.336	5	108.4152	0.286	6	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:4:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	N(CC[5]HH)(NN)	109.2280	0.000	1	108.6355	0.702	2	108.4680	0.336	5	108.4152	0.286	6	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:4:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]2H)(NN)(H)2	C[5](C[5]C[5,5]ClH)(C[5]C[5]CH)(CHHN)(H){1|H<1>,1|N<3>,2|C<4>}	N(CC[5]HH)(NN)	108.0430	0.000	1	108.6355	0.702	2	108.4680	0.336	5	108.4152	0.286	6	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:2:1:1:	4:4:4:1:	4:2:	C[5]-4:N-2:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5]N[5]H)(NN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHN)(H)	N(CC[5]HH)(NN)	C(C[5]C[5]N[5]H)(NN)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CHHN)(H){1|O<2>,3|H<1>}	N(CC[5]HH)(NN)	108.1510	0.000	1	108.1510	0.000	1	108.1510	0.000	1	108.4152	0.286	6	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:2:1:	3:3:4:1:	4:3:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:S-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NS)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H)	N(CC[6a]C[5]H)(SCO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NS)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H){1|H<1>,1|O<1>}	N(CC[6a]C[5]H)(SCO)	109.6300	0.000	1	109.6300	0.000	1	109.6300	0.000	1	109.6300	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:2:1:	3:3:4:3:	4:3:	C[5]-4:C-3:N-2:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:C-3:	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH)	N(CC[5]CH)(CC[6a]2)	C(C[5]C[5,6a]C[5]N)(COO)(NC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CCHN)(NCH){1|C<4>,1|H<1>,2|C<3>}	N(CC[5]CH)(CC[6a]2)	107.8245	1.322	2	107.8245	1.747	2	107.8245	1.747	2	107.8245	1.747	2	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:2:1:	3:4:2:4:	4:4:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C-4:S-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NS)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CH3)	N(CC[6a]C[5]H)(SCOO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NS)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CH3){1|C<3>}	N(CC[6a]C[5]H)(SCOO)	108.0670	0.000	1	108.0670	0.000	1	108.0670	0.000	1	108.0670	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:2:1:	4:3:4:1:	4:2:	C[5]-4:C-3:N-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-2:	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHN)(H)	N(CC[5]CH)(NN)	C(C[5]C[5]N[5]H)(COO)(NN)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CCHN)(H){1|C<3>,3|H<1>}	N(CC[5]CH)(NN)	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	107.6580	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:2:1:	4:4:2:1:	4:2:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NN)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H)	N(CC[6a]C[5]H)(NN)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NN)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H){1|C<3>,1|P<4>}	N(CC[6a]C[5]H)(NN)	109.3655	0.622	2	109.3655	0.386	2	109.3655	0.386	2	109.3655	0.386	2	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:2:1:	4:4:2:1:	4:3:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H)	N(CC[6a]C[5]H)(CC[6a]2)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H){4|H<1>}	N(CC[6a]C[5]H)(CC[6a]2)	108.4720	0.000	1	108.4720	0.000	1	108.4720	0.000	1	108.4720	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:2:1:	4:4:4:1:	4:3:	C[5]-4:C[6a]-3:N-2:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C-4:S-3:	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NS)(H)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H)	N(CC[6a]C[5]H)(SCO)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NS)(H)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H){2|C<3>,4|H<1>}	N(CC[6a]C[5]H)(SCO)	107.2440	0.762	2	107.2440	0.581	2	107.2440	0.581	2	107.2440	0.581	2	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:3:2:	3:3:4:3:	4:1:	C[5]-4:C[6a]-3:C-3:N-2:	C[5,6a]-3:C[5]-3:C-4:N-3:	C-4:C-1:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH)	N(CC[6a]C[5]C)(C)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(COO)(NC)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CN)(NCH){1|C<4>,1|H<1>,2|C<3>}	N(CC[6a]C[5]C)(C)	105.0360	0.000	1	105.0360	0.000	1	105.0360	0.000	1	105.0360	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:3:3:2:	4:4:2:1:	4:4:	C[5]-4:C[6a]-3:C[6a]-3:N-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:P-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NP)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	N(CC[6a]2C[5])(PN3)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NP)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	N(CC[6a]2C[5])(PN3)	106.4590	0.000	1	106.4590	0.000	1	106.4590	0.000	1	106.4590	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	3:2:4:1:	4:3:	C[5]-4:C[6]-4:N-2:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C-4:C[6]-3:	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6])(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]HN)(H)	N(CC[5]C[6]H)(C[6]C[6]2)	C(C[5]C[5]O[5]H)(C[6]C[6]2H)(NC[6])(H)	C[5](C[5]C[5]H)(O[5]C[5])(CC[6]HN)(H){1|H<1>,1|O<1>}	N(CC[5]C[6]H)(C[6]C[6]2)	107.8800	0.000	1	107.8800	0.000	1	107.8800	0.000	1	107.8800	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	4:2:4:1:	4:2:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	N(CC[5]CH)(NN)	C(C[5]C[5]O[5]H)(CCHH)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	N(CC[5]CH)(NN)	110.3990	0.000	1	110.3990	0.000	1	109.2161	1.988	7	109.2161	1.988	7	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	4:2:4:1:	4:2:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H)	N(CC[5]CH)(NN)	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CCHN)(H){2|H<1>,2|O<2>}	N(CC[5]CH)(NN)	109.5656	0.578	5	109.5656	0.334	5	109.2161	1.988	7	109.2161	1.988	7	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	4:2:4:1:	4:2:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H)	N(CC[5]CH)(NN)	C(C[5]C[5]O[5]H)(CHHO)(NN)(H)	C[5](C[5]N[5]CH)(O[5]C[5])(CCHN)(H){1|C<4>,1|O<1>}	N(CC[5]CH)(NN)	106.2860	0.000	1	106.2860	0.000	1	109.2161	1.988	7	109.2161	1.988	7	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	4:2:4:1:	4:3:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:S-3:	C(C[5]C[5]O[5]H)(CCHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	N(CC[5]CH)(SCO)	C(C[5]C[5]O[5]H)(CCHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	N(CC[5]CH)(SCO)	108.8810	0.000	1	108.8810	0.000	1	109.4225	0.586	2	109.4225	0.586	2	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	4:2:4:1:	4:3:	C[5]-4:C-4:N-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:S-3:	C(C[5]C[5]O[5]H)(CHHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H)	N(CC[5]CH)(SCO)	C(C[5]C[5]O[5]H)(CHHN)(NS)(H)	C[5](C[5]C[5]O[5]H)(O[5]C[5])(CCHN)(H){1|H<1>,1|O<2>,3|C<4>}	N(CC[5]CH)(SCO)	109.9640	0.000	1	109.9640	0.000	1	109.4225	0.586	2	109.4225	0.586	2	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	4:3:4:1:	4:2:	C[5]-4:C-4:N-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:N-2:	C(C[5]C[5]N[5]H)(CCHH)(NN)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H)	N(CC[5]CH)(NN)	C(C[5]C[5]N[5]H)(CCHH)(NN)(H)	C[5](C[5]O[5]HH)(N[5]C[5]S)(CCHN)(H){1|O<1>}	N(CC[5]CH)(NN)	106.0178	1.190	4	106.0178	1.417	4	106.0178	1.417	4	106.0178	1.417	4	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:2:1:	4:4:4:1:	4:2:	C[5]-4:C-4:N-2:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H)	N(CC[5]CH)(NN)	C(C[5]C[5,5]C[5]H)(CHHO)(NN)(H)	C[5](C[5,5]C[5]2N[5])(C[5]C[5]CH)(CCHN)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,1|O<2>,3|H<1>}	N(CC[5]CH)(NN)	106.4200	0.000	1	106.4200	0.000	1	106.4200	0.000	1	106.4200	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:4:2:	4:2:4:1:	4:2:	C[5]-4:C-4:C-4:N-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:N-2:	C(C[5]C[5]O[5]H)(CHHO)2(NN)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H)	N(CC[5]CC)(NN)	C(C[5]C[5]O[5]H)(CHHO)2(NN)	C[5](C[5]C[5]HO)(O[5]C[5])(CCCN)(H){2|H<1>,2|O<2>}	N(CC[5]CC)(NN)	105.4800	0.000	1	105.4800	0.000	1	105.4800	0.000	1	105.4800	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:4:2:	4:3:4:1:	4:2:	C[5]-4:C-4:C-4:N-2:	C[5]-4:C[5]-3:C-4:H-1:	C-4:N-2:	C(C[5]C[5]2H)(CH3)2(NN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H)	N(CC[5]CC)(NC[6a])	C(C[5]C[5]2H)(CH3)2(NN)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CCCN)(H){1|S<4>,2|H<1>}	N(CC[5]CC)(NC[6a])	102.2650	0.000	1	102.2650	0.000	1	102.2650	0.000	1	102.2650	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:4:2:	4:4:4:1:	4:2:	C[5]-4:C-4:C-4:N-2:	C[5,6]-4:C[5]-4:C-4:H-1:	C-4:N-2:	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H)	N(CC[5]CC)(NN)	C(C[5]C[5,6]C[5]H)(CCHH)(CH3)(NN)	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]HH)(CCCN)(H){3|H<1>,4|C<4>}	N(CC[5]CC)(NN)	107.3030	0.000	1	107.3030	0.000	1	107.3030	0.000	1	107.3030	0.000	1	108.7729	5.070	56	108.8067	5.069	58
490	474	941	0:SP3_SP2_SP3	C	C[5]	N	4:4:4:2:	4:4:4:1:	4:3:	C[5]-4:C-4:C-4:N-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C-3:	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H)	N(CC[5]CC)(CC[6a]H)	C(C[5]C[5]2H)(CF3)(CH3)(NC)	C[5](C[5]C[5]HH)2(CCCN)(H){1|O<1>,2|H<1>}	N(CC[5]CC)(CC[6a]H)	109.9185	0.260	2	109.9185	0.067	2	109.9185	0.067	2	109.9185	0.067	2	108.7729	5.070	56	108.8067	5.069	58