490	474	542	0:SP3_SP2_SP3	C	C[5,5,6]	N[5]	4:3:1:1:	4:2:3:4:	4:3:4:	C[5,5,6]-4:N[5]-3:H-1:H-1:	C[5,6]-4:O[5,5]-2:C[5,6]-3:C-4:	C[5]-4:C[5]-3:C-4:	C(C[5,5,6]C[5,6]2O[5,5])(N[5]C[5]2)(H)2	C[5,5,6](C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CN[5]HH)	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[5,5,6]HH)	C(C[5,5,6]C[5,6]2O[5,5])(N[5]C[5]2)(H)2	C[5,5,6](C[5,6]C[5,5,6]HH)(O[5,5]C[3x5,6])(C[5,6]C[5,6]H)(CN[5]HH){2|C<4>,2|H<1>}	N[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[5,5,6]HH){2|C<3>}	113.4155	0.244	2	113.4155	0.060	2	113.4155	0.060	2	113.4155	0.060	2	113.4155	0.060	2	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	3:4:1:1:	2:2:4:1:	3:3:4:	N[5]-3:C[5]-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(N[5]C[5,6a]C[5])(C[5]O[5]2H)(H)2	C[5](O[5]C[5])2(CN[5]HH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]HH)	C(N[5]C[5,6a]C[5])(C[5]O[5]2H)(H)2	C[5](O[5]C[5])2(CN[5]HH)(H){4|H<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]H)(CC[5]HH){1|H<1>,1|O<1>,2|N<3>}	112.0570	0.000	1	112.0570	0.000	1	112.0570	0.000	1	112.0570	0.000	1	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	3:4:1:1:	4:2:4:1:	3:3:4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CN[5]HH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5]HH)	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(O[5]N[5])(CN[5]HH)(H){1|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]O)(CC[5]HH){1|H<1>,1|O<1>,2|C<3>}	112.3600	0.000	1	112.3600	0.000	1	113.2147	0.596	3	113.2147	0.596	3	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	3:4:1:1:	4:2:4:1:	3:3:4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CC[5]HH)	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H){2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]S)(CC[5]HH){1|C<4>,1|H<1>,2|C<3>}	113.6420	0.311	2	113.6420	0.097	2	113.2147	0.596	3	113.2147	0.596	3	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	3:2:2:4:	3:2:4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:O[5]-2:O[5]-2:C-4:	C[5]-3:N[5]-2:C-4:	C(C[5]C[6a]O[5]2)(N[5]C[5]N[5])(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CN[5]HH)	N[5](C[5]N[5]H)(N[5]C[5])(CC[5]HH)	C(C[5]C[6a]O[5]2)(N[5]C[5]N[5])(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CN[5]HH){1|Cl<1>,2|C<3>,5|H<1>}	N[5](C[5]N[5]H)(N[5]C[5])(CC[5]HH){1|Zn<4>,1|H<1>}	111.8030	0.000	1	111.8030	0.000	1	111.8030	0.000	1	111.8030	0.000	1	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	3:2:2:4:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[6a]-3:O[5]-2:O[5]-2:C-4:	C[5]-3:C[5]-3:C-4:	C(C[5]C[6a]O[5]2)(N[5]C[5]2)(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CN[5]HH)	N[5](C[5]C[5]H)(C[5]N[5]H)(CC[5]HH)	C(C[5]C[6a]O[5]2)(N[5]C[5]2)(H)2	C[5](C[6a]C[6a]2)(O[5]C[5])2(CN[5]HH){1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]H)(CC[5]HH){2|H<1>}	112.8240	0.000	1	112.8240	0.000	1	112.8240	0.000	1	112.8240	0.000	1	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[3,5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[3,5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CN[5]HH)(H)	N[5](C[5]C[5,6a]O)2(CC[5]HH)	C(C[5]C[3,5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[3,5]C[3,5]O[3]H)(O[5]C[5])(CN[5]HH)(H){1|S<2>,2|H<1>}	N[5](C[5]C[5,6a]O)2(CC[5]HH){2|C<3>}	114.2600	0.000	1	114.2600	0.000	1	114.2600	0.000	1	113.6680	2.765	7	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CN[5]HH)(H)	N[5](C[5]C[5,6a]O)2(CC[5]HH)	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HS)(O[5]C[5])(CN[5]HH)(H){1|N<3>,3|H<1>}	N[5](C[5]C[5,6a]O)2(CC[5]HH){2|C<3>}	116.8260	0.000	1	116.8260	0.000	1	113.5693	3.236	6	113.6680	2.765	7	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CN[5]HH)(H)	N[5](C[5]C[5,6a]O)2(CC[5]HH)	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CN[5]HH)(H){1|C<3>,1|O<1>}	N[5](C[5]C[5,6a]O)2(CC[5]HH){2|C<3>}	113.7340	0.000	1	113.7340	0.000	1	113.5693	3.236	6	113.6680	2.765	7	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H)	N[5](C[5]C[5]H)(C[5]N[5]S)(CC[5]HH)	C(C[5]C[5]O[5]H)(N[5]C[5]2)(H)2	C[5](C[5]O[5]CH)(O[5]C[5])(CN[5]HH)(H){2|C<4>}	N[5](C[5]C[5]H)(C[5]N[5]S)(CC[5]HH){1|C<4>,1|H<1>}	112.7140	0.935	4	112.7140	0.874	4	113.5693	3.236	6	113.6680	2.765	7	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(CN[5]HH)(H)	N[5](C[5]C[5,6a]O)2(CC[5]HH)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5,5a]C[6a]H)(C[5]N[5,5a]O)(CN[5]HH)(H){4|C<3>}	N[5](C[5]C[5,6a]O)2(CC[5]HH){2|C<3>}	114.3160	0.000	1	114.3160	0.000	1	114.3160	0.000	1	114.3160	0.000	1	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CN[5]HH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CC[5]HH)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CN[5]HH)(H){2|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]H)(CC[5]HH){1|C<4>,1|H<1>}	110.1820	0.000	1	110.1820	0.000	1	110.1820	0.000	1	110.2730	0.017	2	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5]N[5]H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[5]HH)(H)	N[5](C[5]C[5]H)(C[5]N[5]H)(CC[5]HH)	C(C[5]C[5]N[5]H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CN[5]HH)(H){4|H<1>}	N[5](C[5]C[5]H)(C[5]N[5]H)(CC[5]HH){2|H<1>}	110.3640	0.000	1	110.3640	0.000	1	110.3640	0.000	1	110.2730	0.017	2	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:3:1:	4:2:4:1:	4:3:4:	C[5]-4:N[5]-3:N[5]-3:H-1:	C[5]-4:S[5]-2:C-4:H-1:	C[5]-4:C[5]-3:C-4:	C(C[5]C[5]S[5]H)(N[5]C[5]2)2(H)	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H)	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]N[5]H)	C(C[5]C[5]S[5]H)(N[5]C[5]2)2(H)	C[5](C[5]C[5]HH)(S[5]C[5])(CN[5]2H)(H){4|H<1>}	N[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5]N[5]H){2|C<3>}	113.6015	0.459	2	113.6015	0.211	2	113.6015	0.211	2	113.6015	0.211	2	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP2_SP3	C	C[5]	N[5]	4:3:4:1:	3:3:3:4:	3:3:4:	C[5]-4:N[5]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C[5]-3:C[5]-3:C-4:	C(C[5]C[5,6a]N[5a]C[5])(N[5]C[5]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(CN[5]CH)	N[5](C[5]C[5,6a]O)2(CC[5]CH)	C(C[5]C[5,6a]N[5a]C[5])(N[5]C[5]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]2)(C[5]N[5]O)(CN[5]CH){1|Cl<1>,1|C<4>,2|H<1>,4|C<3>}	N[5](C[5]C[5,6a]O)2(CC[5]CH){2|C<3>}	113.6410	0.000	1	113.6410	0.000	1	113.6410	0.000	1	113.6410	0.000	1	113.0374	2.297	19	113.0734	2.083	21
490	474	542	0:SP3_SP3_SP3	C	C[5,5]	N[5]	4:3:4:1:	3:4:3:4:	4:4:4:	C[5,5]-4:N[5]-3:C-4:H-1:	N[5,5]-3:C[5]-4:C[5]-3:C-4:	C[5]-4:C[5]-4:C-4:	C(C[5,5]N[5,5]C[5]2)(N[5]C[5]2)(CC3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH)	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5,5]CH)	C(C[5,5]N[5,5]C[5]2)(N[5]C[5]2)(CC3)(H)	C[5,5](N[5,5]C[5]2)(C[5]C[5]HH)(C[5]O[5]O)(CN[5]CH){1|C<4>,5|H<1>}	N[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[5,5]CH){4|H<1>}	107.7530	0.000	1	107.7530	0.000	1	107.7530	0.000	1	107.7530	0.000	1	107.7530	0.000	1	113.2787	3.852	13
490	474	542	0:SP3_SP3_SP3	C	C[5]	N[5]	3:4:1:1:	2:2:4:1:	3:4:4:	N[5]-3:C[5]-4:H-1:H-1:	S[5]-2:S[5]-2:C-4:H-1:	C[5,6]-3:C[5]-4:C-4:	C(N[5]C[5,6]C[5])(C[5]S[5]2H)(H)2	C[5](S[5]C[5])2(CN[5]HH)(H)	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CC[5]HH)	C(N[5]C[5,6]C[5])(C[5]S[5]2H)(H)2	C[5](S[5]C[5])2(CN[5]HH)(H){4|H<1>}	N[5](C[5,6]N[5,6]C[6])(C[5]C[5]HH)(CC[5]HH){1|N<3>,2|C<4>,2|H<1>}	114.0745	0.367	2	114.0745	0.135	2	114.0745	0.135	2	114.0745	0.135	2	113.7392	1.195	12	113.2787	3.852	13
490	474	542	0:SP3_SP3_SP3	C	C[5]	N[5]	3:4:1:1:	3:3:4:4:	3:4:4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[5,6a]-3:C[5,5]-4:C-4:	C(N[5]C[5,6a]C[5,5])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CN[5]HH)(CH3)	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[5]HH)	C(N[5]C[5,6a]C[5,5])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CN[5]HH)(CH3){2|C<4>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,5]O[5]H)(CC[5]HH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	112.5010	0.000	1	112.5010	0.000	1	112.5010	0.000	1	112.5010	0.000	1	113.7392	1.195	12	113.2787	3.852	13
490	474	542	0:SP3_SP3_SP3	C	C[5]	N[5]	3:4:1:1:	4:2:4:1:	3:3:4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(O[5]C[5,5])(CN[5]HH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[5]HH)	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(O[5]C[5,5])(CN[5]HH)(H){2|C<3>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[5]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	113.6040	0.748	3	113.6040	0.560	3	114.2722	2.159	4	114.2722	2.159	4	113.7392	1.195	12	113.2787	3.852	13
490	474	542	0:SP3_SP3_SP3	C	C[5]	N[5]	3:4:1:1:	4:2:4:1:	3:3:4:	N[5]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CN[5]HH)(H)	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5])(CC[5]HH)	C(N[5]C[5,6a]C[5])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(O[5]C[5])(CN[5]HH)(H){1|O<1>}	N[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,5]C[5])(CC[5]HH){1|H<1>,1|N<3>,2|O<2>,3|C<3>}	116.2770	0.000	1	116.2770	0.000	1	114.2722	2.159	4	114.2722	2.159	4	113.7392	1.195	12	113.2787	3.852	13
490	474	542	0:SP3_SP3_SP3	C	C[5]	N[5]	4:3:1:1:	4:3:4:1:	4:4:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H)	N[5](C[5]C[5]HH)2(CC[5]HH)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5]HH)(H){1|C<4>,1|H<1>}	N[5](C[5]C[5]HH)2(CC[5]HH){4|H<1>}	113.7940	0.604	3	113.7940	0.364	3	113.7735	0.244	4	113.7735	0.244	4	113.7392	1.195	12	113.2787	3.852	13
490	474	542	0:SP3_SP3_SP3	C	C[5]	N[5]	4:3:1:1:	4:3:4:1:	4:4:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5]-4:C[5]-4:C-4:	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]H)(CN[5]HH)(H)	N[5](C[5]C[5]HH)2(CC[5]HH)	C(C[5]C[5]2H)(N[5]C[5]2)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]H)(CN[5]HH)(H){1|C<4>,1|O<1>}	N[5](C[5]C[5]HH)2(CC[5]HH){4|H<1>}	113.7120	0.000	1	113.7120	0.000	1	113.7735	0.244	4	113.7735	0.244	4	113.7392	1.195	12	113.2787	3.852	13
490	474	542	0:SP3_SP3_SP3	C	C[5]	N[5]	4:3:1:1:	4:3:4:4:	4:4:4:	C[5]-4:N[5]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5]-4:C[5]-4:C-4:	C(C[5]C[5]2C)(N[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(CN[5]HH)(CH3)	N[5](C[5]C[5]HH)2(CC[5]HH)	C(C[5]C[5]2C)(N[5]C[5]2)(H)2	C[5](C[5]C[6a]C[5]O)(C[5]C[5]H)(CN[5]HH)(CH3){1|O<1>,3|C<3>}	N[5](C[5]C[5]HH)2(CC[5]HH){4|H<1>}	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	112.0370	0.000	1	113.7392	1.195	12	113.2787	3.852	13
490	474	610	0:SP3_SP3_SP3	C	C[5]	B	4:4:1:1:	3:4:4:1:	3:3:3:4:	C[5]-4:B-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H)	B(C[6a]C[6a]2)3(CC[5]HH)	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H){1|H<1>,3|C<3>}	B(C[6a]C[6a]2)3(CC[5]HH)	116.7710	0.000	1	116.1475	0.778	2	116.1475	0.778	2	116.1475	0.778	2	117.1345	1.579	4	117.1345	1.579	4
490	474	610	0:SP3_SP3_SP3	C	C[5]	B	4:4:1:1:	3:4:4:1:	3:3:3:4:	C[5]-4:B-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H)	B(C[6a]C[6a]2)3(CC[5]HH)	C(C[5]C[5]N[5]H)(BC[6a]3)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CBHH)(H){1|Li<7>,3|C<3>}	B(C[6a]C[6a]2)3(CC[5]HH)	115.5240	0.000	1	116.1475	0.778	2	116.1475	0.778	2	116.1475	0.778	2	117.1345	1.579	4	117.1345	1.579	4
490	474	610	0:SP3_SP3_SP3	C	C[5]	B	4:4:1:1:	4:4:4:1:	3:3:3:4:	C[5]-4:B-4:H-1:H-1:	C[5,5]-4:N[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CBHH)(H)	B(C[6a]C[6a]2)3(CC[5]HH)	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CC)(CBHH)(H){2|H<1>,3|C<4>}	B(C[6a]C[6a]2)3(CC[5]HH)	117.9460	0.000	1	117.9460	0.000	1	118.1215	0.062	2	118.1215	0.062	2	117.1345	1.579	4	117.1345	1.579	4
490	474	610	0:SP3_SP3_SP3	C	C[5]	B	4:4:1:1:	4:4:4:1:	3:3:3:4:	C[5]-4:B-4:H-1:H-1:	C[5,5]-4:N[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CBHH)(H)	B(C[6a]C[6a]2)3(CC[5]HH)	C(C[5]C[5,5]N[5]H)(BC[6a]3)(H)2	C[5](C[5,5]C[5,5]C[5]Fe)(N[5]C[5]CH)(CBHH)(H){2|H<1>,3|C<4>}	B(C[6a]C[6a]2)3(CC[5]HH)	118.2970	0.000	1	118.2970	0.000	1	118.1215	0.062	2	118.1215	0.062	2	117.1345	1.579	4	117.1345	1.579	4
490	474	643	0:SP3_SP2_SP3	C	C[5,5,6]	C[6a]	4:3:1:1:	4:4:3:4:	4:3:3:	C[5,5,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6]-4:C[5,5]-4:C[5,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(C[6a]C[6a]2)(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)(CC[6a]HH)	C[6a](CC[5,5,6]HH)(C[6a]C[6a]H)2	C(C[5,5,6]C[5,6,6]C[5,5]C[5,6])(C[6a]C[6a]2)(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)(CC[6a]HH){1|O<1>,2|C<3>,3|H<1>}	C[6a](CC[5,5,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	114.4380	0.000	1	114.4380	0.000	1	114.4380	0.000	1	114.4380	0.000	1	113.1430	7.356	3	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5,6]	C[6a]	4:3:3:2:	4:4:3:4:	4:3:3:	C[5,5,6]-4:C[6a]-3:C[6a]-3:O-2:	C[5,5]-4:C[5,6]-4:C[5,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O)	C[6a](CC[5,5,6]C[6a]O)(C[6a]C[6a]H)2	C(C[5,5,6]C[5,5]C[5,6]2)(C[6a]C[6a]2)2(OH)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]HH)(C[5,6]C[5,6]O)(CC[6a]2O){5|H<1>}	C[6a](CC[5,5,6]C[6a]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.4955	3.492	2	112.4955	12.197	2	112.4955	12.197	2	112.4955	12.197	2	113.1430	7.356	3	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,5,6a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6a]C[5,6a]2)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5,6a]C[5,6a]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5,6a]C[5,6a]2)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	114.1570	0.122	2	114.1570	0.015	2	114.1570	0.015	2	114.1570	0.015	2	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	3:4:3:4:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]N[5]H)(C[5]C[5,5a]O)(CC[6a]HH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5,5]HH)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5,5a]N[5]H)(C[5]C[5,5a]O)(CC[6a]HH){1|C<4>,1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5,5]HH){1|C<3>,2|H<1>}	116.7150	0.000	1	116.7150	0.000	1	116.7150	0.000	1	116.7150	0.000	1	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	3:4:4:4:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]N[5]2H)(C[5]C[5]HH)(CC[6a]HH){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	115.0620	0.000	1	115.0620	0.000	1	115.0620	0.000	1	115.0620	0.000	1	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	4:2:3:4:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:O[5]-2:N[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(N[5]C[5]H)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5,6]C[5]H)(O[5]C[5,6])(N[5]C[5]H)(CC[6a]HH){1|C<4>,1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	109.3820	0.000	1	109.3820	0.000	1	109.3820	0.000	1	109.3820	0.000	1	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5]2H)(N[5]C[5]H)(CC[6a]HH)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5]2H)(N[5]C[5]H)(CC[6a]HH)(O[5]C[5]){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	111.1100	0.000	1	111.1100	0.000	1	111.1100	0.000	1	111.1100	0.000	1	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5]C[5]2O)(C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH){1|O<2>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	118.0850	0.000	1	118.0850	0.000	1	118.0850	0.000	1	117.1355	1.803	2	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5,5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5]C[5]2)(C[6a]C[6a]2)(H)2	C[5,5](C[5]C[6a]N[5]H)(C[5,5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|O<1>,1|S<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	116.1860	0.000	1	116.1860	0.000	1	116.1860	0.000	1	117.1355	1.803	2	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,5,6]C[5,6]C)(C[5,5,6]C[5,6]O[5,6]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|N<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	113.2790	0.000	1	113.2790	0.000	1	114.4750	2.861	2	114.4750	2.861	2	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]O[5,6]2C)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5,6]2H)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]O[5,6]2C)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,1|C<4>,1|H<1>}	115.6710	0.000	1	115.6710	0.000	1	114.4750	2.861	2	114.4750	2.861	2	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[5,5]-4:C[6a]-3:H-1:H-1:	C[5,5,6]-4:C[5,5,6]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5,5]HH)	C(C[5,5]C[5,5,6]2C)(C[6a]C[6a]2)(H)2	C[5,5](C[5,5,6]C[5,6]2C)2(CC[6a]HH)(CH3){1|N<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,5]HH){1|C<3>,2|H<1>}	119.1282	1.166	8	119.1282	1.361	8	119.1282	1.361	8	119.1282	1.361	8	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:3:1:	3:4:4:4:	3:3:4:	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[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5,5]CH)	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[6a](C[6a]C[6a]H)2(CC[5,5]CH){1|C<3>,2|H<1>}	113.6450	0.000	1	113.6450	0.000	1	113.6450	0.000	1	113.6450	0.000	1	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,5]	C[6a]	4:3:4:1:	3:3:3:4:	3:3:4:	C[5,5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5,5]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[6a]C[5])(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(CC[5,5]CH)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[6a]C[6a]2)(CHHO)(H)	C[5,5](C[5,6a]C[5,6a,6a]C[6a])(C[5,5]C[5,6a]C[5])(C[5]C[6a]C[5])(CC[6a]CH){2|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,5]CH){1|C<3>,2|H<1>}	112.6030	0.000	1	112.6030	0.000	1	112.6030	0.000	1	112.6030	0.000	1	116.1539	10.117	20	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	3:4:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6,6a]-3:C-4:	C[6a]-3:C-4:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[6,6,6a])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[6,6,6a]C[6,6a,6a]C[5,6,6a])(CC[6a]HH)	C[6a](C[6a]C[6a]Br)(CC[5,6,6]HH)(C[6a]C[6a]H)	C(C[5,6,6]C[5,6,6a]2C[6,6,6a])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[6,6,6a]C[6,6a,6a]C[5,6,6a])(CC[6a]HH){1|C<4>,7|C<3>}	C[6a](C[6a]C[6a]Br)(CC[5,6,6]HH)(C[6a]C[6a]H){1|C<3>,2|H<1>}	114.5375	1.166	2	114.5375	1.360	2	114.5375	1.360	2	114.5375	1.360	2	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6]-3:C[5,6,6]-3:C[5,6,6a]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]2)(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]C[5,6,6]2)(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6]C[5,5,6,6]C[5,6,6])(C[5,6,6]C[5,6,6a]C[5,6,6])(C[5,6,6a]C[5,6,6a]2)(CC[6a]HH){3|C<4>,6|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	116.4720	0.000	1	116.4720	0.000	1	116.4720	0.000	1	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)(C[6a]C[6a]O)	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|H<1>,1|O<2>}	114.3315	0.316	2	114.3315	0.100	2	113.7077	1.854	6	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.6060	0.000	1	112.0175	0.339	2	113.7077	1.854	6	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH){2|C<4>,6|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.4290	0.000	1	112.0175	0.339	2	113.7077	1.854	6	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	114.9530	0.000	1	114.9530	0.000	1	113.7077	1.854	6	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[6,6a,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]HH){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	114.5950	0.000	1	114.5950	0.000	1	113.7077	1.854	6	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5a,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6a]C[5a,6,6])(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5a,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5a,6,6]C[5a,6,6a]C[5a,6,6])(CC[6a]HH){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	115.5497	2.757	3	115.5497	7.600	3	115.5497	7.600	3	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:H-1:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[6,6,6a]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[6,6,6a])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[6,6,6a]C[6,6a,6a]C[5,6,6a])(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[6,6,6a])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[6,6,6a])(C[6,6,6a]C[6,6a,6a]C[5,6,6a])(CC[6a]HH){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|Br<1>,1|C<3>,1|H<1>}	114.4890	0.071	2	114.4890	0.005	2	114.4890	0.005	2	114.5288	3.220	12	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:4:4:	4:3:3:	C[5,6,6]-4:C[6a]-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[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]2H)(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(C[5,6,6]C[5,6,6a]2H)(CC[6a]HH){8|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	114.7400	0.000	1	114.7400	0.000	1	114.0574	0.317	5	114.0574	0.317	5	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:4:4:	4:3:3:	C[5,6,6]-4:C[6a]-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[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2O)(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(H)2	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]2O)(CC[6a]HH){8|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	114.2180	0.000	1	114.2180	0.000	1	114.0574	0.317	5	114.0574	0.317	5	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:1:1:	3:3:4:4:	4:3:3:	C[5,6,6]-4:C[6a]-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[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(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]2O)(CC[6a]HH)	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(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]2O)(CC[6a]HH){8|C<3>}	C[6a](CC[5,6,6]HH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.7763	0.520	3	113.7763	0.270	3	114.0574	0.317	5	114.0574	0.317	5	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:3:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:C[6a]-3:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(H)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]2H)	C[6a](CC[5,6,6]C[6a]H)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)2(H)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]2H){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]C[6a]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.0065	1.921	2	113.0065	3.691	2	113.0065	3.691	2	113.0065	3.691	2	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:3:1:	4:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:C[6a]-3:H-1:	C[5,5,6,6]-4:C[5,6,6a]-3:C[5,6,6a]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)2(H)	C[5,6,6](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(CC[6a]2H)	C[6a](CC[5,6,6]C[6a]H)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,5,6,6]C[5,6,6a]2)(C[6a]C[6a]2)2(H)	C[5,6,6](C[5,5,6,6]C[5,5,6,6]C[5,6,6a]N[5])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])2(CC[6a]2H){11|C<3>}	C[6a](CC[5,6,6]C[6a]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	115.6075	2.582	2	115.6075	6.665	2	115.6075	6.665	2	115.6075	6.665	2	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6,6]	C[6a]	4:3:4:1:	3:3:3:4:	4:3:3:	C[5,6,6]-4:C[6a]-3:C-4:H-1:	C[5,6,6a]-3:C[5,6,6a]-3:C[5,6,6]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(CSiHH)(H)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]CH)	C[6a](CC[5,6,6]CH)(C[6a]C[6a]H)2	C(C[5,6,6]C[5,6,6a]2C[5,6,6])(C[6a]C[6a]2)(CSiHH)(H)	C[5,6,6](C[5,6,6a]C[5,6a,6a]C[5a,6,6a])(C[5,6,6a]C[5,6a,6a]C[5,6,6a])(C[5,6,6]C[5,6,6a]C[5,6,6])(CC[6a]CH){1|C<4>,7|C<3>}	C[6a](CC[5,6,6]CH)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	112.9300	0.000	1	114.3277	2.525	24	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	2:4:2:4:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	O[5,6]-2:C[6]-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]O[5,6]C[6]O[5])(C[6a]C[6a]2)(H)2	C[5,6](O[5,6]C[5,5,6])(C[6]C[6]HH)(O[5]C[5,5])(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,6]HH)	C(C[5,6]O[5,6]C[6]O[5])(C[6a]C[6a]2)(H)2	C[5,6](O[5,6]C[5,5,6])(C[6]C[6]HH)(O[5]C[5,5])(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HH){1|C<3>,2|H<1>}	114.9485	0.414	2	114.9485	0.171	2	114.9485	0.171	2	114.9485	0.171	2	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5a,6]-3:N[5,6]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5a,6]N[5,6]C[5])(C[6a]C[6a]2)(H)2	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,6]HH)	C(C[5,6]C[5a,6]N[5,6]C[5])(C[6a]C[6a]2)(H)2	C[5,6](C[5a,6]C[5a,6]N[5a])(N[5,6]C[5]C[6])(C[5]C[5]C)(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HH){1|C<3>,2|H<1>}	114.2010	0.000	1	114.2010	0.000	1	114.2010	0.000	1	114.2010	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	3:3:4:4:	3:2:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C[6]-4:C-4:	C[6a]-3:O[6a]-2:C-4:	C(C[5,6]C[5,6a]C[5,6]C[6])(C[6a]C[6a]O[6a])(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CC[6a]HH)	C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CC[5,6]HH)	C(C[5,6]C[5,6a]C[5,6]C[6])(C[6a]C[6a]O[6a])(H)2	C[5,6](C[5,6a]C[5,6a]C[6a])(C[5,6]C[6]N[5])(C[6]C[6]HH)(CC[6a]HH){1|C<4>,2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]O)(O[6a]C[6a])(CC[5,6]HH){1|C<3>,1|H<1>,1|O<1>}	115.7700	0.000	1	115.7700	0.000	1	115.7700	0.000	1	115.7700	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	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[6a]-3:C[6a]-3: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])	C[6a](C[6a]C[6a]H)2(CC[5,6]BrH)	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>}	C[6a](C[6a]C[6a]H)2(CC[5,6]BrH){1|C<3>,2|H<1>}	116.6010	0.000	1	116.6010	0.000	1	116.6010	0.000	1	116.6010	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[5,6]HH)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|O<1>,6|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[5,6]HH){1|C<3>,1|H<1>}	114.2190	0.000	1	114.2190	0.000	1	115.0270	0.963	3	115.0270	0.963	3	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	4:4:3:4:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,6]HH)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[5]C[5]HH)(C[6]C[6]O)(CC[6a]HH){1|C<4>,1|O<1>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HH){1|C<3>,2|H<1>}	115.4310	0.973	2	115.4310	0.947	2	115.0270	0.963	3	115.0270	0.963	3	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]HH)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(H)2	C[5,6](C[5,5,6]C[5,6,6a]N[5,5]H)(C[5,6]C[5,5,6]HH)(CC[6a]HH)(H){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HH){1|C<3>,2|H<1>}	114.8490	0.000	1	114.8490	0.000	1	114.8490	0.000	1	114.8490	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,6]HH)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[5,6a]N[6]H)(C[5]C[5,6a]HH)(C[6]O[6]CH)(CC[6a]HH){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HH){1|C<3>,2|H<1>}	115.6587	0.492	3	115.6587	0.242	3	115.5885	0.181	4	115.8110	0.281	6	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,6]HH)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]O)(C[5]C[5]HH)(C[6]C[6]HH)(CC[6a]HH){2|C<3>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HH){1|C<3>,2|H<1>}	115.3780	0.000	1	115.3780	0.000	1	115.5885	0.181	4	115.8110	0.281	6	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:1:1:	4:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[6]-4:C[5]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5,6]HH)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5,6](C[5,6]C[6]O[5]H)(C[6]C[6,6a]HH)(C[5]C[5]HH)(CC[6a]HH){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HH){1|C<3>,2|H<1>}	116.2560	0.518	2	116.2560	0.268	2	116.2560	0.268	2	115.8110	0.281	6	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:2:1:	4:3:3:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6]-4:C[5]-3:C[6]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(OSi)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(C[6]C[6]C)(CC[6a]HO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[5,6]HO)	C(C[5,6]C[5,6]C[5]C[6])(C[6a]C[6a]2)(OSi)(H)	C[5,6](C[5,6]C[5]C[6]H)(C[5]N[5]O)(C[6]C[6]C)(CC[6a]HO){1|C<3>,1|O<2>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[5,6]HO){1|C<3>,2|H<1>}	115.8220	1.577	2	115.8220	2.486	2	115.8220	2.486	2	115.8220	2.486	2	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:2:1:	4:4:4:1:	3:3:4:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]HO)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HO){1|C<3>,2|H<1>}	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	111.4700	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:2:1:	4:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5,6]HO)	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5,6]HO){1|C<3>,1|H<1>,1|O<2>}	113.1520	0.000	1	113.1520	0.000	1	116.7760	6.261	4	116.7760	6.261	4	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:2:1:	4:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO)	C[6a](C[6a]C[6a]H)2(CC[5,6]HO)	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HO){1|C<3>,2|C<4>}	117.1950	0.000	1	117.9840	0.636	3	116.7760	6.261	4	116.7760	6.261	4	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:2:1:	4:4:4:4:	3:3:4:	C[5,6]-4:C[6a]-3:O-2:H-1:	C[5,6,6]-4:C[5]-4:C[6]-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO)	C[6a](C[6a]C[6a]H)2(CC[5,6]HO)	C(C[5,6]C[5,6,6]C[5]C[6])(C[6a]C[6a]2)(OC)(H)	C[5,6](C[5,6,6]O[5,6]C[6]2)(C[5]C[5,6]HH)(C[6]C[6]HH)(CC[6a]HO){1|C<3>,1|C<4>,1|O<2>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HO){1|C<3>,2|O<2>}	118.3785	0.582	2	117.9840	0.636	3	116.7760	6.261	4	116.7760	6.261	4	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:3:1:	3:4:4:2:	3:3:4:	C[5,6]-4:C[6a]-3:N-3:H-1:	C[5,6]-3:C[6]-4:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(CC[6a]HN)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5,6]HN)	C(C[5,6]C[5,6]C[6]O[5])(C[6a]C[6a]2)(NCH)(H)	C[5,6](C[5,6]C[5]C[6])(C[6]C[6]HH)(CC[6a]HN)(O[5]C[5]){1|C<4>,1|O<1>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]HN){1|C<3>,2|H<1>}	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	111.8040	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:3:1:	4:4:3:4:	3:3:4:	C[5,6]-4:C[6a]-3:C-3:H-1:	C[5,6]-4:C[6]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5,6]CH)	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[6a](C[6a]C[6a]H)2(CC[5,6]CH){1|C<3>,1|H<1>,1|O<2>}	114.3510	0.000	1	114.3510	0.000	1	114.3510	0.000	1	114.3510	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:3:1:	4:4:4:3:	3:3:4:	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[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5,6]CH)	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[6a](C[6a]C[6a]H)2(CC[5,6]CH){1|C<3>,2|H<1>}	116.6200	0.000	1	116.6200	0.000	1	116.6200	0.000	1	116.6200	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:4:1:	3:3:4:2:	3:3:4:	C[5,6]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5,6]-3:C-4:O[6]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,6a]N[5,6]O[6])(C[6a]C[6a]2)(CHHO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(CC[6a]CH)(O[6]C[6])	C[6a](C[6a]C[6a]H)2(CC[5,6]CH)	C(C[5,6]C[5,6a]N[5,6]O[6])(C[6a]C[6a]2)(CHHO)(H)	C[5,6](C[5,6a]C[5,6a]C[6a])(N[5,6]C[5]C[6])(CC[6a]CH)(O[6]C[6]){1|Cl<1>,1|C<4>,1|O<1>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]CH){1|C<3>,2|H<1>}	110.7050	0.000	1	110.7050	0.000	1	110.7050	0.000	1	110.7050	0.000	1	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5,6]	C[6a]	4:3:4:2:	4:4:4:1:	3:3:4:	C[5,6]-4:C[6a]-3:C-4:O-2:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)2(CC[5,6]CO)	C(C[5,6]C[5,5,6]C[5,6]H)(C[6a]C[6a]2)(CH3)(OC)	C[5,6](C[5,5,6]C[5,5]C[5,6]C)(C[5,6]C[5,5,6]HH)(CC[6a]CO)(H){1|C<4>,1|O<1>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5,6]CO){1|C<3>,2|H<1>}	110.9525	1.665	2	110.9525	2.773	2	110.9525	2.773	2	110.9525	2.773	2	114.8881	4.662	28	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	3:3:4:4:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]2H)(CC[6a]HH)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]2H)(CC[6a]HH){1|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|H<1>,1|O<2>}	116.1660	0.000	1	116.1660	0.000	1	114.8775	3.320	2	114.8775	3.320	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	3:3:4:4:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]2H)(CC[6a]HH)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]2H)(CC[6a]HH){1|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.5890	0.000	1	113.5890	0.000	1	114.8775	3.320	2	114.8775	3.320	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	4:2:2:1:	3:4:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C-4:O[5]-2:O[5]-2:H-1:	C[6a]-3:C-4:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]O[5]2H)(H)	C[5](CC[6a]2H)(O[5]C[5])2(H)	C[6a](C[6a]C[6a]Cl)(CC[6a]C[5]H)(C[6a]C[6a]H)	C(C[6a]C[6a]2)2(C[5]O[5]2H)(H)	C[5](CC[6a]2H)(O[5]C[5])2(H){4|H<1>}	C[6a](C[6a]C[6a]Cl)(CC[6a]C[5]H)(C[6a]C[6a]H){1|C<3>,2|H<1>}	113.8960	0.000	1	113.8960	0.000	1	113.8960	0.000	1	113.8960	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	4:2:2:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C-4:O[5]-2:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]O[5]2H)(H)	C[5](CC[6a]2H)(O[5]C[5])2(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C(C[6a]C[6a]2)2(C[5]O[5]2H)(H)	C[5](CC[6a]2H)(O[5]C[5])2(H){4|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,1|C<4>,1|H<1>}	112.5805	3.078	2	112.5805	9.474	2	112.4597	4.781	3	112.4597	4.781	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	4:2:2:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C-4:O[5]-2:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]O[5]2H)(H)	C[5](CC[6a]2H)(O[5]C[5])2(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]O[5]2H)(H)	C[5](CC[6a]2H)(O[5]C[5])2(H){4|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.2180	0.000	1	112.2180	0.000	1	112.4597	4.781	3	112.4597	4.781	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	4:3:4:3:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO){4|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>}	112.5250	0.000	1	113.1755	0.846	2	113.1755	0.846	2	113.1755	0.846	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	4:3:4:3:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(COO){4|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.8260	0.000	1	113.1755	0.846	2	113.1755	0.846	2	113.1755	0.846	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	4:3:4:4:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-3:C-4:P-4:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2P)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(PO3)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2P)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]2H)(PO3){4|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.8175	1.715	2	113.8175	2.940	2	113.8175	2.940	2	113.8175	2.940	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:1:	4:4:4:4:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]HO)2(CC[6a]2H)(CH3)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2C)(H)	C[5](C[5]C[5,6a]HO)2(CC[6a]2H)(CH3){2|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.9955	3.560	2	113.9955	12.676	2	113.9955	12.676	2	113.9955	12.676	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:2:	4:4:2:1:	3:3:4:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])2(C[5]C[5]O[5]H)(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CC[6a]C[5]O)	C(C[6a]C[6a,6a]C[6a])2(C[5]C[5]O[5]H)(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a,6a]H)(CC[6a]C[5]O){1|H<1>,4|C<3>}	111.1543	2.425	4	111.1543	5.880	4	111.1543	5.880	4	111.1543	5.880	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:2:	4:4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	C[5](C[5]C[5]HH)2(CC[6a]2C)(H)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2H)(CC)	C[5](C[5]C[5]HH)2(CC[6a]2C)(H){1|O<1>,2|H<1>}	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.1142	2.341	4	109.1142	5.479	4	109.1142	5.479	4	109.5518	4.804	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:2:	4:4:4:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]C[5]2H)(OH)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]2O)(H){1|C<4>,1|O<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.4270	2.300	2	110.4270	5.288	2	110.4270	5.288	2	109.5518	4.804	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:3:4:4:	4:2:2:1:	4:3:3:	C[6a]-3:C[6a]-3:C[5]-4:C-4:	C-4:O[5]-2:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[6a]C[6a]2)2(C[5]O[5]2H)(CH3)	C[5](CC[6a]2C)(O[5]C[5])2(H)	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2	C(C[6a]C[6a]2)2(C[5]O[5]2H)(CH3)	C[5](CC[6a]2C)(O[5]C[5])2(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](CC[6a]C[5]C)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.6390	0.288	2	110.6390	0.083	2	110.6390	0.083	2	110.6390	0.083	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:2:4:4:	3:2:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:O[5]-2:C-4:S-4:	C[6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a]N[6a])(C[5]C[5]O[5]S)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(SC[6a]OO)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH)	C(C[6a]C[6a]N[6a])(C[5]C[5]O[5]S)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(SC[6a]OO){2|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH){1|Br<1>,1|C<3>,1|H<1>}	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	111.3360	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2H)(H)2	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]N[5]2H)(H)2	C[5](N[5]C[5,5]C)(N[5]C[5,5]H)(CC[6a]HH)(H){4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.7760	0.000	1	113.7760	0.000	1	115.7020	2.828	3	115.7020	2.828	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2H)(H)2	C[5](N[5]C[5]C)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]N[5]2H)(H)2	C[5](N[5]C[5]C)2(CC[6a]HH)(H){2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.6650	0.303	2	116.6650	0.092	2	115.7020	2.828	3	115.7020	2.828	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6,6a]C[6a])(C[5]C[5,6a]C[5]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6,6a]C[6a])(C[5]C[5,6a]C[5]O)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6,6a]C[6,6a]2)(C[6a]C[6a]H)(CC[5]HH){1|C<4>,1|O<2>,3|C<3>}	112.4590	0.000	1	112.4590	0.000	1	112.4590	0.000	1	112.1054	7.525	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a]){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.9050	0.000	1	112.9050	0.000	1	111.9043	14.623	4	112.1054	7.525	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(SC[6a])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(SC[6a]){3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	109.2430	3.166	2	109.2430	10.026	2	111.9043	14.623	4	112.1054	7.525	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2S)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(SC[6a]){1|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	116.2260	0.000	1	116.2260	0.000	1	111.9043	14.623	4	112.1054	7.525	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	N[5]-3:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]N[5]2O)(H)2	C[5](N[5]C[5]C)2(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]N[5]2O)(H)2	C[5](N[5]C[5]C)2(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3310	0.945	2	112.3310	0.892	2	112.3310	0.892	2	112.1054	7.525	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]C)(C[5]N[5]H)(CC[6a]HH)(COO){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2100	0.000	1	113.2100	0.000	1	113.8540	0.829	2	113.8540	0.829	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(CC[6a]C){3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4980	0.000	1	114.4980	0.000	1	113.8540	0.829	2	113.8540	0.829	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]HH)(CHHN)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]HH)(CHHN){2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH){1|H<1>,1|N<3>,3|C<3>}	115.6910	0.000	1	115.6910	0.000	1	116.6100	0.644	3	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CHHN)	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CHHN){4|H<1>}	C[6a](C[6a,6a]C[5,6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH){1|H<1>,1|N<3>,3|C<3>}	117.0695	0.148	2	117.0695	0.022	2	116.6100	0.644	3	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,5]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,5]O)2(CC[6a]HH)(CH3){1|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.5265	0.424	2	114.7904	3.643	5	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,5]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,5]O)2(CC[6a]HH)(CH3){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|Br<1>,1|C<3>,1|H<1>}	111.9690	0.000	1	114.7904	3.643	5	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,5]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,5]O)2(CC[6a]HH)(CH3){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4650	0.440	2	114.7904	3.643	5	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6,6]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6,6]O)2(CC[6a]HH)(CH3){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.4615	0.955	2	115.4615	0.913	2	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]HH)2{2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|C<4>,1|H<1>}	116.1065	0.252	2	114.7987	3.457	6	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]O)2(CC[6a]HH)2{2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.1448	2.008	4	114.7987	3.457	6	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)2{1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.3645	0.385	2	114.3645	0.149	2	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	114.3790	0.000	1	114.3790	0.000	1	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.4490	0.000	1	114.6271	2.993	8	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.0967	1.411	3	114.6271	2.993	8	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]O)2(CC[6a]HH)(CH3){1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3195	1.253	4	114.6271	2.993	8	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]2H)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]2H)(CC[6a]HH){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.9540	0.000	1	114.9540	0.000	1	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCCH){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9065	1.074	10	113.9065	1.153	10	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)(CCHH){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.2703	1.250	4	116.2703	1.562	4	114.6895	2.284	39	114.8267	2.399	42	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:4:3:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	C[5](C[5]C[6a]N[5])(C[5]C[5]2C)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	C[5](C[5]C[6a]N[5])(C[5]C[5]2C)(C[5]N[5]O)(CC[6a]HH){1|N<2>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.0915	0.377	2	115.0915	0.142	2	115.0915	0.142	2	115.0915	0.142	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[4,5]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[4,5]O)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5100	0.000	1	113.5100	0.000	1	113.5100	0.000	1	113.5100	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]HH)(CH3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CC[5]HH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]HH)(CH3){1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]N[6a])(CC[5]HH){1|H<1>,5|C<3>}	114.8260	0.000	1	114.8260	0.000	1	114.8260	0.000	1	115.0135	0.070	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	3:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HH)(CH3){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH){2|H<1>,3|C<3>}	115.2010	0.000	1	115.2010	0.000	1	115.2010	0.000	1	115.0135	0.070	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:2:2:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C-4:O[5]-2:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]O[5]2C)(H)2	C[5](CC[6a]HH)(O[5]C[5])2(CH3)	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]O[5]2C)(H)2	C[5](CC[6a]HH)(O[5]C[5])2(CH3){4|H<1>}	C[6a](C[6a]C[6,6a]H)(C[6a]C[6a]H)(CC[5]HH){1|O<2>,2|C<3>}	113.8315	0.544	2	113.8315	0.296	2	112.2195	21.823	4	112.2195	21.823	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:2:2:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C-4:O[5]-2:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]O[5]2C)(H)2	C[5](CC[6a]HH)(O[5]C[5])2(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]O[5]2C)(H)2	C[5](CC[6a]HH)(O[5]C[5])2(CH3){4|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]O)(CC[5]HH){1|O<2>,2|C<3>}	110.6075	7.401	2	110.6075	54.779	2	112.2195	21.823	4	112.2195	21.823	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]HO)(C[5]N[5,5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]HO)(C[5]N[5,5]O)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.0470	0.000	1	115.0470	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H){1|C<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	116.2090	0.000	1	116.1125	0.019	2	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CC)(C[5]O[5]O)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	116.0160	0.000	1	116.1125	0.019	2	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	106.5097	1.036	3	106.5097	1.073	3	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH){1|H<1>,1|O<2>,3|C<3>}	110.1765	0.190	2	110.1765	0.036	2	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){1|H<1>,1|O<2>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,1|F<1>,1|H<1>}	108.4670	0.140	2	108.4670	0.020	2	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8760	0.610	2	112.7307	0.249	3	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	112.4400	0.000	1	112.7307	0.249	3	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CO)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.4890	0.000	1	115.4890	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH){1|C<3>,2|H<1>}	112.3660	0.000	1	112.3660	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.3960	0.000	1	113.3960	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.7500	0.000	1	114.1432	3.776	5	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3435	1.129	2	114.1432	3.776	5	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]N[5]O)(CC[6a]HH)(H){3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.6395	1.583	2	114.1432	3.776	5	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HN)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.1290	0.000	1	114.1290	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HO)(C[5]O[5]O)(CC[6a]HH)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.9850	0.000	1	111.9850	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.9770	0.000	1	115.9770	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.9220	0.000	1	114.9220	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5]CH)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.2530	0.000	1	116.2530	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HH)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){2|Cl<1>,1|C<3>}	112.4920	0.000	1	112.4920	0.000	1	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CO)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]O[5]CO)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8850	0.245	2	112.8850	0.060	2	112.6129	9.277	29	112.6129	9.277	29	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HH)(OH){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH){1|C<3>,2|H<1>}	115.3210	0.000	1	115.3210	0.000	1	115.1996	0.465	5	115.1996	0.465	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]C[5]C)(CC[6a]HH)(OH){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.0050	0.000	1	116.0050	0.000	1	115.1996	0.465	5	115.1996	0.465	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]O[5]HH)(C[5]C[5]C)(CC[6a]HH)(OH){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.5740	0.000	1	115.5740	0.000	1	115.1996	0.465	5	115.1996	0.465	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]O[5]HH)(C[5]N[5]O)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(H)2	C[5](C[5]O[5]HH)(C[5]N[5]O)(CC[6a]HH)(OH){1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.5490	0.457	2	114.5490	0.209	2	115.1996	0.465	5	115.1996	0.465	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[3,5]HH)(C[5]C[3,5]O)(CC[6a]HH)(COO){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.1060	0.000	1	117.1060	0.000	1	116.5102	0.170	4	116.1351	1.242	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)(C[5]N[5]O)(CC[6a]HH)(COO){3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.1530	0.000	1	116.1530	0.000	1	116.5102	0.170	4	116.1351	1.242	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.3910	0.000	2	116.3910	0.000	2	116.5102	0.170	4	116.1351	1.242	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,1|H<1>,1|S<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.7960	0.000	1	113.7960	0.000	1	115.9475	1.757	8	116.1351	1.242	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]C[6a]N[5]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.1455	1.141	6	116.1455	1.302	6	115.9475	1.757	8	116.1351	1.242	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2N)(H)2	C[5](C[5]N[5,5]C[6a]H)(C[5]N[5,5]O)(CC[6a]HH)(NCH){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.9110	0.000	1	116.9110	0.000	1	115.9475	1.757	8	116.1351	1.242	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5,6a]HO)(C[5]C[5,6a]O)(CC[6a]HH)(CH3){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.7630	0.000	1	115.7630	0.000	1	115.7557	6.657	7	115.7557	6.657	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HH)(CH3){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.4900	0.334	2	115.4900	0.111	2	115.7557	6.657	7	115.7557	6.657	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(CCFF){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4530	0.157	2	114.4530	0.025	2	115.7557	6.657	7	115.7557	6.657	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)(C[5]C[5]O)(CC[6a]HH)(CH3){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.3600	0.000	1	113.3600	0.000	1	115.7557	6.657	7	115.7557	6.657	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]Se)(CC[6a]CH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	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[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	121.2810	0.000	1	121.2810	0.000	1	115.7557	6.657	7	115.7557	6.657	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:2:1:	3:2:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CC[5]HH)	C(C[6a]C[6a,6a]N[6a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H){1|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a,6a])(CC[5]HH){1|H<1>,4|C<3>}	114.3680	0.000	1	114.3680	0.000	1	113.5635	1.294	2	113.5635	1.294	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:2:1:	3:2:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a,6a]-3:N[6a]-2:C-4:	C(C[6a]C[6a,6a]N[6a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CC[5]HH)	C(C[6a]C[6a,6a]N[6a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(CC[6a]HH)(O[5]N[5])(H){1|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(N[6a]C[6a])(CC[5]HH){1|H<1>,4|C<3>}	112.7590	0.000	1	112.7590	0.000	1	113.5635	1.294	2	113.5635	1.294	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:2:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[3,5]-4:C-4:O[5]-2:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5]C[3,5]O[5]H)(H)2	C[5](C[3,5]N[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[3,5]O[5]H)(H)2	C[5](C[3,5]N[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(H){1|C<3>,1|O<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH){2|H<1>,3|C<3>}	112.0700	0.000	1	112.0700	0.000	1	112.0700	0.000	1	112.0700	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:3:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(C[5]C[5]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]3)(H)2	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]HO)(C[5]C[5]2)(CC[6a]HH){3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	115.8570	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:Br-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3: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)	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	114.7650	0.000	1	114.7650	0.000	1	114.7650	0.000	1	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5,5]HH)(C[5]C[5]CH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH){1|C<3>,2|H<1>}	115.4370	0.000	1	115.4370	0.000	1	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]2H)(C[5]N[5]CH)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.5775	1.013	2	114.5775	1.027	2	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]O)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HH)(H){4|H<1>}	C[6a](C[6a]C[6a]O)2(CC[5]HH){1|H<1>,2|C<3>}	114.9760	3.166	2	114.9760	10.026	2	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.6350	0.000	1	115.2660	0.674	3	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]HH)(H){2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.5815	0.866	2	115.2660	0.674	3	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH){1|H<1>,1|O<2>,3|C<3>}	111.8360	0.472	2	111.8360	0.223	2	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC[5]HH){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	116.2500	0.000	1	116.2500	0.000	1	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	114.9850	0.000	1	113.5177	1.887	3	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.3060	0.000	1	113.5177	1.887	3	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HH)(CC[6a]HH)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.2620	0.000	1	113.5177	1.887	3	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]HO)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.3223	2.446	3	114.3223	5.985	3	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8420	0.000	1	112.8420	0.000	1	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CC[6a]HH)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.3110	0.000	1	111.3110	0.000	1	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]SiH)(C[5]N[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]SiH)(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1340	0.048	2	113.1340	0.002	2	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.1970	0.000	1	111.1970	0.000	1	113.8819	3.375	22	113.9203	3.256	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[5]-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]ClH)	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]ClH){1|C<3>,2|H<1>}	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	114.6430	0.000	1	114.6430	0.000	1	114.8920	0.124	2	114.8920	0.124	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1410	0.000	1	115.1410	0.000	1	114.8920	0.124	2	114.8920	0.124	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HN)(CC[6a]HH)(CCHH){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.2690	0.000	1	114.2690	0.000	1	115.8003	1.709	6	115.8003	1.709	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HH)2{4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.4375	1.306	2	115.4375	1.706	2	115.8003	1.709	6	115.8003	1.709	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HH)(CHHO){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.1480	0.636	2	117.1480	0.405	2	115.8003	1.709	6	115.8003	1.709	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:1:1:	4:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HO)2(CC[6a]HH)(CH3){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3620	0.000	1	115.3620	0.000	1	115.8003	1.709	6	115.8003	1.709	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	3:4:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-3:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HO)(CH3){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	117.6205	1.298	2	117.6205	1.684	2	117.6205	1.684	2	117.6205	1.684	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HO)(H){3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	115.7885	0.282	2	115.7885	0.080	2	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OC)(H)	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[6a]HO)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.2440	0.000	1	113.2440	0.000	1	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HO)(H){1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.5660	0.000	1	111.5660	0.000	1	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]O)(CC[6a]HO)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.2300	0.000	1	113.2300	0.000	1	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]O[5]O)(CC[6a]HO)(H){2|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]O)(CC[5]HO){1|C<3>,2|H<1>}	112.3265	0.312	2	112.3265	0.097	2	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	110.8505	0.547	2	110.8505	0.299	2	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	110.8630	0.000	1	110.8630	0.000	1	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.3710	0.000	1	111.3710	0.000	1	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]SiH)(C[5]N[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]SiH)(C[5]N[5]O)(CC[6a]HO)(H){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.4840	0.000	2	112.4840	0.000	2	112.5518	2.790	13	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HO)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HO){1|H<1>,1|N<2>,3|C<3>}	111.2660	0.000	1	111.2660	0.000	1	111.2660	0.000	1	112.4599	2.694	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2O)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(OC){3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.5280	0.238	2	113.5280	0.056	2	113.5280	0.056	2	113.5280	0.056	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-2:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.5380	0.000	1	112.5380	0.000	1	114.0455	4.545	2	114.0455	4.545	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-2:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]CH)(COO){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	115.5530	0.000	1	115.5530	0.000	1	114.0455	4.545	2	114.0455	4.545	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:C-2:H-1:	C[5]-4:C[5]-3:C-4:P-4:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(PO3)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]CH)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5]2P)(CC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(PO3){4|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]CH){2|H<1>,3|C<3>}	113.4470	0.000	1	113.4470	0.000	1	113.4470	0.000	1	114.5414	2.066	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)(CH3){3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	116.7610	0.000	1	116.7610	0.000	1	114.6782	2.169	8	114.5414	2.066	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)2	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HO)2{3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	114.9952	0.997	4	114.9952	0.993	4	114.6782	2.169	8	114.5414	2.066	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HO)(CH3){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.0810	0.000	1	113.0810	0.000	1	114.6782	2.169	8	114.5414	2.066	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]HO)(CH3){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	115.1000	0.000	1	115.1000	0.000	1	114.6782	2.169	8	114.5414	2.066	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HO)(CH3){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.5030	0.000	1	112.5030	0.000	1	114.6782	2.169	8	114.5414	2.066	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5,6a]CH)(C[5]C[5,6a]HH)(CC[6a]HO)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.1470	0.000	1	113.1470	0.000	1	112.1430	1.075	7	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6a]HO)(H){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HO){1|C<3>,1|H<1>,1|O<2>}	111.1010	0.000	1	111.1010	0.000	1	112.1430	1.075	7	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]HO)(H){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.3680	0.000	1	112.3680	0.000	1	112.1430	1.075	7	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,1|H<1>,1|N<3>}	110.7610	0.000	1	110.7610	0.000	1	112.1430	1.075	7	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[5]HH)(CC[6a]HO)(H){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.5070	0.000	1	113.5070	0.000	1	112.1430	1.075	7	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(OH)(H)	C[5](C[5]C[6a]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.5480	0.000	1	111.5480	0.000	1	112.1430	1.075	7	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(ON[5a])(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(ON[5a])(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HO)(H){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,1|H<1>,1|N<3>}	112.5690	0.000	1	112.5690	0.000	1	112.1430	1.075	7	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	S[5]-4:S[5]-4:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]S[5]2F)(OC)(H)	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]S[5]2F)(OC)(H)	C[5](S[5]C[5,6a]OO)2(CC[6a]HO)(F){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,1|H<1>,1|N<3>}	111.0550	0.000	1	111.0550	0.000	1	111.0550	0.000	1	112.0070	1.069	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HO)	C(C[6a]C[6a,6a]C[6a])(C[5]C[5,5]C[5]C)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HO){2|H<1>,3|C<3>}	116.5860	0.000	1	116.5860	0.000	1	116.5860	0.000	1	115.5230	2.260	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:2:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[6a]C[6a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5]HH)(C[5]O[5]HH)(CC[6a]HO)(COO){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	114.4600	0.000	1	114.4600	0.000	1	114.4600	0.000	1	115.5230	2.260	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	N[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.3710	0.000	1	114.3710	0.000	1	114.3710	0.000	1	114.3710	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	3:3:4:1:	3:4:2:	C[6a]-3:C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a,6a]-3:C-4:N[6a]-2:	C(C[6a]C[6a,6a]N[6a])(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]2H)(H)	C[6a](C[6a,6a]C[6a,6a]C[6a])(CC[6a]C[5]H)(N[6a]N[6a])	C(C[6a]C[6a,6a]N[6a])(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]2H)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(CC[6a]C[5]H)(N[6a]N[6a]){2|H<1>,3|C<3>}	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.7930	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	3:3:4:1:	3:4:3:	C[6a]-3:C[5]-4:C[6a]-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C-4:C[6a]-3:	C(C[6a]C[6a,6a]N[6a])(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]2H)(H)	C[6a](C[6a]C[6a]N[6a])(CC[6a]C[5]H)(C[6a]C[6a]H)	C(C[6a]C[6a,6a]N[6a])(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]2H)(H){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]N[6a])(CC[6a]C[5]H)(C[6a]C[6a]H){1|N<2>,3|C<3>}	110.6490	0.000	1	110.6490	0.000	1	110.6490	0.000	1	110.6490	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:2:4:	4:3:3:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-3:O[5]-2:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]H)(O[5]C[5])(CH3)	C[6a](CC[5a]C[5]H)(C[6a]C[6a]H)2	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]H)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[6a](CC[5a]C[5]H)(C[6a]C[6a]H)2{1|Cl<1>,1|C<3>,1|H<1>}	111.8310	0.000	1	111.8310	0.000	1	111.8310	0.000	1	111.8310	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]CH)	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[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	111.6185	2.321	2	111.6185	5.389	2	111.6185	5.389	2	111.6763	4.587	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]H)(CC[6a]HN)(H){3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.1080	0.000	1	110.1080	0.000	1	111.7053	5.845	4	111.6763	4.587	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NC[6a]H)(H)	C[5](C[5]C[5]HH)(C[5]C[5]C)(CC[6a]HN)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	109.7720	0.000	1	109.7720	0.000	1	111.7053	5.845	4	111.6763	4.587	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[6a]HN)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	115.0540	0.000	1	115.0540	0.000	1	111.7053	5.845	4	111.6763	4.587	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NHS)(H)	C[5](C[5]C[5]CH)(C[5]C[5]O)(CC[6a]HN)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	111.8870	0.000	1	111.8870	0.000	1	111.7053	5.845	4	111.6763	4.587	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.2290	0.938	2	112.2290	0.879	2	112.2290	0.879	2	112.8364	0.917	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN){4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HN){1|C<3>,2|H<1>}	113.5980	0.000	1	113.5980	0.000	1	113.0737	0.659	13	112.8364	0.917	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN){4|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HN){1|C<3>,2|H<1>}	113.0913	0.844	11	113.0913	0.712	11	113.0737	0.659	13	112.8364	0.917	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CN){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	112.3560	0.000	1	112.3560	0.000	1	113.0737	0.659	13	112.8364	0.917	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:2:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(SC)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2S)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(SC){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.9660	0.000	1	110.9660	0.000	1	110.9660	0.000	1	112.8364	0.917	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9630	0.000	1	111.9630	0.000	1	111.9630	0.000	1	113.4166	0.836	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(CCO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,1|F<1>,1|H<1>}	114.4870	0.000	1	114.4870	0.000	1	113.7800	0.234	4	113.4166	0.836	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,1|F<1>,1|H<1>}	113.5360	0.000	1	113.6080	0.010	2	113.7800	0.234	4	113.4166	0.836	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.6800	0.000	1	113.6080	0.010	2	113.7800	0.234	4	113.4166	0.836	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2C)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]HN)(CCO){2|H<1>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HN){1|C<3>,2|H<1>}	113.4170	0.000	1	113.4170	0.000	1	113.7800	0.234	4	113.4166	0.836	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.8990	0.000	1	113.8990	0.000	1	113.6885	0.089	2	114.1840	0.781	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.4780	0.000	1	113.4780	0.000	1	113.6885	0.089	2	114.1840	0.781	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:3:4:4:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-3:C-4:P-4:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(PO3)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2P)(NCH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]HN)(PO3){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	115.1750	0.000	1	115.1750	0.000	1	115.1750	0.000	1	114.1840	0.781	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:2:1:	4:3:3:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]HH)(O[5]C[5])(H)	C[6a](CC[5a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]HH)(O[5]C[5])(H){2|C<4>,2|H<1>}	C[6a](CC[5a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|C<3>,2|H<1>}	114.0820	0.000	1	114.0820	0.000	1	114.0820	0.000	1	114.0820	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.2850	0.156	2	110.2850	0.024	2	111.0857	1.275	4	112.5490	7.214	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,1|H<1>,1|N<3>}	111.1000	0.000	1	111.8865	1.237	2	111.0857	1.275	4	112.5490	7.214	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|H<1>,2|C<3>}	112.6730	0.000	1	111.8865	1.237	2	111.0857	1.275	4	112.5490	7.214	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5,6a]C[5]H)(C[5]C[5,6a]HH)(CC[6a]HN)(H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C[5])(C[6a]C[6a]H)(CC[5]HN){1|C<4>,1|O<2>,2|C<3>,2|H<1>}	117.0560	0.636	2	117.0560	0.405	2	113.5245	9.365	6	112.5490	7.214	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]CH)(C[5]N[5]HH)(CC[6a]HN)(H){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]HN){1|H<1>,2|C<3>}	110.6640	0.000	1	110.6640	0.000	1	113.5245	9.365	6	112.5490	7.214	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:N-3:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]HH)2(CC[6a]HN)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(NCH)(H)	C[5](C[5]C[5]HH)2(CC[6a]HN)(H){4|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HN){1|C<3>,2|H<1>}	112.1237	1.925	3	112.1237	3.704	3	113.5245	9.365	6	112.5490	7.214	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:1:	4:4:4:2:	3:3:4:	C[6a]-3:C[5]-4:C-3:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.1860	0.000	1	113.1860	0.000	1	113.1860	0.000	1	113.1860	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:2:	3:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-3:O-2:	C[5]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CO)	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[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	108.3840	0.000	1	108.3840	0.000	1	108.3840	0.000	1	108.3840	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:2:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:C-2:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CC)	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[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	110.6280	0.000	1	110.6280	0.000	1	110.6280	0.000	1	110.1927	0.150	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:2:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:N-2:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CN)	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[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	109.8880	0.000	1	109.8880	0.000	1	109.8880	0.000	1	110.1927	0.150	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:2:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CO)	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[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	110.0620	0.000	1	110.0620	0.000	1	110.0620	0.000	1	110.1927	0.150	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:2:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-3:O-2:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CO)	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[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	109.8235	0.045	2	109.8235	0.002	2	109.8235	0.002	2	109.8235	0.002	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:3:3:	4:4:3:1:	4:3:3:	N[5a]-3:C[5]-4:C[6a]-3:C[6a]-3:	C-4:C[5]-4:N[5]-3:H-1:	C-4:C[6a]-3:C[6a]-3:	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	C[6a](CC[6a]N[5a]C[5])(C[6a]C[6a]H)2	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){4|H<1>}	C[6a](CC[6a]N[5a]C[5])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.7270	1.950	2	109.7270	3.803	2	109.7270	3.803	2	109.7270	3.803	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CC[6a]CH)(F)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2F)(CHHN)(H)	C[5](C[5]C[6a]N[5])(C[5]O[5]O)(CC[6a]CH)(F){2|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	113.4050	0.000	1	113.4050	0.000	1	113.4050	0.000	1	112.8740	0.759	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9560	0.000	1	111.9980	0.004	2	112.7413	0.894	4	112.8740	0.759	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.0400	0.000	1	111.9980	0.004	2	112.7413	0.894	4	112.8740	0.759	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	3:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]CH)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.4845	0.685	2	113.4845	0.469	2	112.7413	0.894	4	112.8740	0.759	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	3:4:3:1:	3:3:4:	C[6a]-3:C[5]-4:C[6]-4:H-1:	C[5]-3:C-4:C[5]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[5](C[5]C[6a]N[5])(CC[6a]C[6]H)(C[5]O[5]O)(H)	C[6a](C[6a]C[6a]H)2(CC[5]C[6]H)	C(C[6a]C[6a]2)(C[5]C[5]2H)(C[6]C[6]2H)(H)	C[5](C[5]C[6a]N[5])(CC[6a]C[6]H)(C[5]O[5]O)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]C[6]H){1|C<3>,2|H<1>}	109.6080	0.000	1	109.6080	0.000	1	109.6080	0.000	1	109.6080	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.8575	0.221	2	111.8575	0.049	2	110.9555	1.394	4	110.9555	1.394	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6a]CH)(H){1|S<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.0535	0.937	2	110.0535	0.878	2	110.9555	1.394	4	110.9555	1.394	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CCHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.1290	0.000	1	110.1290	0.000	1	112.7715	1.033	15	112.7715	1.033	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH){1|C<3>,2|H<1>}	112.7293	1.212	3	112.7293	1.468	3	112.7715	1.033	15	112.7715	1.033	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Br<1>,1|C<3>,1|H<1>}	112.7710	0.000	1	112.9478	0.412	9	112.7715	1.033	15	112.7715	1.033	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.0723	0.668	7	112.9478	0.412	9	112.7715	1.033	15	112.7715	1.033	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Cl<1>,1|C<3>,1|H<1>}	112.2530	0.000	1	112.9478	0.412	9	112.7715	1.033	15	112.7715	1.033	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(CCO){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.0000	0.000	1	113.0000	0.000	1	112.7715	1.033	15	112.7715	1.033	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CH)(COO){2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CH){1|C<3>,2|H<1>}	113.7260	0.000	1	113.7260	0.000	1	112.7715	1.033	15	112.7715	1.033	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CCHH)(H)	C[5](C[5]C[6a]C[5]H)(C[5]C[6a]N[5]H)(CC[6a]CH)(H){1|S<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.2730	0.000	1	112.2730	0.000	1	112.2730	0.000	1	112.2730	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:1:	4:4:4:3:	3:3:4:	C[6a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[6a]C[6a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]C[5]HO)(CC[6a]CH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.7090	1.581	3	114.7090	2.500	3	114.7090	2.500	3	114.7090	2.500	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:2:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:O-2:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CC[6a]HO)(OH)	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[6a]CO)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	110.8660	0.492	2	110.8660	0.242	2	110.8660	0.242	2	110.8660	0.242	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]CH)(C[5]C[5]HH)(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC){1|C<3>,2|H<1>}	110.2205	0.934	4	110.2205	0.872	4	109.7518	1.753	5	109.7518	1.753	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:2:	4:4:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:C-2:	C[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]HH)2(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(CN)	C[5](C[5]C[5]HH)2(CC[6a]CC)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]S)(CC[5]CC){1|C<3>,2|H<1>}	107.8770	0.000	1	107.8770	0.000	1	109.7518	1.753	5	109.7518	1.753	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	3:4:4:3:	4:3:4:1:	3:3:4:	C[6a]-3:C[5]-4:C-4:N-3:	C[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CN)	C(C[6a]C[6a]2)(C[5]C[5]2H)(CH3)(NHS)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CN)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	109.9920	0.000	1	109.9920	0.000	1	109.9920	0.000	1	109.9920	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	2:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-2:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5])(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5])(C[5]O[5]O)(CC[6a]HH)(H){1|Cl<1>,1|N<3>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6760	0.000	1	113.6760	0.000	1	113.6760	0.000	1	111.6950	3.049	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	2:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	O[5]-2:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](O[5]B[5,5])(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](O[5]B[5,5])(C[5]O[5]O)(CC[6a]HH)(H){2|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.7045	0.460	2	110.7045	0.212	2	110.7045	0.212	2	111.6950	3.049	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:2:2:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[6a]-3:S[5]-2:S[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]S[5]2)(C[6a]C[6a]2)(H)2	C[5](C[6a]C[6a]2)(S[5]C[5,5])2(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[6a]S[5]2)(C[6a]C[6a]2)(H)2	C[5](C[6a]C[6a]2)(S[5]C[5,5])2(CC[6a]HH){2|C<3>,2|H<1>,2|S<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	115.0170	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[3,5]O)(O[5]C[3,5])(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[3,5]O)(O[5]C[3,5])(CC[6a]HH)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.5340	0.000	1	112.5340	0.000	1	112.8880	0.251	2	112.8880	0.251	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]HH)(H){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HH){1|Br<1>,1|C<3>,1|H<1>}	113.2420	0.000	1	113.2420	0.000	1	112.8880	0.251	2	112.8880	0.251	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C[6]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(C[6]C[6]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C[6])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(C[6]C[6]2)(CC[6a]HH){1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4870	0.253	3	114.4870	0.064	3	114.4870	0.064	3	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5])(C[6a]C[6a]2)(CC[6a]HH){1|Si<4>,3|H<1>,6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.0000	0.000	1	116.0000	0.000	1	116.2060	0.085	2	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]N[5])(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])(C[5]C[6a]N[5])(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,7|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.4120	0.000	1	116.4120	0.000	1	116.2060	0.085	2	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CC[6a]HH){1|N<3>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2795	0.361	2	113.2795	0.131	2	114.1807	2.502	3	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]HH){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.9830	0.000	1	115.9830	0.000	1	114.1807	2.502	3	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a,6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]C[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a,6a]C[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HH){3|H<1>,5|C<3>}	C[6a](C[6a,6a]C[6a,6a]C[6a])(C[6a]C[6a]H)(CC[5]HH){2|H<1>,3|C<3>}	113.9030	0.000	1	113.9030	0.000	1	113.9030	0.000	1	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]C[5]C)(CC[6a]HH){1|C<2>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.4380	0.000	1	116.4380	0.000	1	114.4675	2.330	4	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|O<1>,1|O<2>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.7200	0.000	1	113.8107	0.907	3	114.4675	2.330	4	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HH){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.3560	0.170	2	113.8107	0.907	3	114.4675	2.330	4	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5a]C[5a,6a]C[5a])(C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5a]C[5a,6a]C[5a])(C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|N<3>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9540	0.000	1	113.9540	0.000	1	114.0615	0.023	2	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5a]-3:C[5]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5a]C[5a]N[5a])(C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5a]C[5a]N[5a])(C[5]N[5]C)(C[5]N[5]O)(CC[6a]HH){1|C<3>,1|H<1>,1|N<2>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.1690	0.000	1	114.1690	0.000	1	114.0615	0.023	2	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]N)(N[5]C[5]C)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]N)(N[5]C[5]C)(CC[6a]HH){2|C<3>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.9500	0.000	1	115.9500	0.000	1	115.9500	0.000	1	114.6413	1.392	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:2:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:N[6a]-2:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]S)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH){1|C<3>,1|C<4>,1|H<1>}	113.1890	0.000	1	113.1890	0.000	1	113.1890	0.000	1	113.1890	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6])(N[5]C[5,5]H)(CC[6a]HH)(H){1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.9010	0.000	1	114.9010	0.000	1	114.9010	0.000	1	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[5]HH)	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CC[6a]HH)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]N[6a]H)(CC[5]HH){1|C<3>,1|H<1>}	113.0427	1.675	3	113.0427	2.806	3	114.5611	5.018	7	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	117.9200	0.000	1	117.9200	0.000	1	114.5611	5.018	7	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)2(CC[5]HH)	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C)2(CC[5]HH){1|C<3>,2|H<1>}	115.9170	0.000	1	115.9170	0.000	1	114.5611	5.018	7	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(H){2|O<2>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.9720	0.000	1	115.9720	0.000	1	114.5611	5.018	7	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[6a,6a]C[5,6a])2(CC[6a]HH)(H){6|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.9910	0.000	1	112.9910	0.000	1	114.5611	5.018	7	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.6890	0.000	1	114.6890	0.000	1	114.6890	0.000	1	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|F<1>}	113.5490	0.000	1	113.5490	0.000	1	113.8655	0.354	4	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.7050	0.000	1	113.5840	0.029	2	113.8655	0.354	4	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|Cl<1>,1|C<3>,1|H<1>}	113.4630	0.000	1	113.5840	0.029	2	113.8655	0.354	4	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.7450	0.000	1	114.7450	0.000	1	113.8655	0.354	4	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Cl)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(Cl)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]2Cl)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5])(C[5]N[5]O)(CC[6a]HH)(Cl){3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9830	0.000	1	113.9830	0.000	1	113.9830	0.000	1	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[3,5]O)(N[5]C[3,5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[3,5]O)(N[5]C[3,5]S)(CC[6a]HH)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.2080	0.000	1	114.2080	0.000	1	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4780	0.000	1	113.7780	0.980	2	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.0780	0.000	1	113.7780	0.980	2	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9075	1.344	2	114.5602	1.220	4	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.2130	0.385	2	114.5602	1.220	4	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.5370	0.262	2	114.3036	1.209	11	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1685	2.563	2	114.3036	1.209	11	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,1|S<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5530	0.000	1	114.3036	1.209	11	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|F<1>,1|H<1>}	112.9720	0.000	1	114.3036	1.209	11	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9945	0.938	2	114.3036	1.209	11	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.3790	0.552	2	114.3036	1.209	11	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(H){3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.6570	0.000	1	114.3036	1.209	11	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.9390	0.536	2	112.4228	0.425	4	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|C<4>,1|S<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.0680	0.000	1	112.4228	0.425	4	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.7450	0.000	1	112.4228	0.425	4	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]H)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]H)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5490	0.000	1	113.5490	0.000	1	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5670	0.000	1	113.3030	0.057	3	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1000	0.000	1	113.3030	0.057	3	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HH)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2420	0.000	1	113.3030	0.057	3	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.7005	0.029	2	113.7005	0.001	2	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]O)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]O)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1690	0.178	2	113.1690	0.032	2	113.8078	1.125	30	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|N<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3540	3.052	3	115.0793	6.513	4	115.0793	6.513	4	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5,5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,5]C[5,5,6]C[5])(C[5]N[5,6]O)(CC[6a]HH)(H){1|C<3>,1|N<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.2550	0.000	1	115.0793	6.513	4	115.0793	6.513	4	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,6]C[5,5,6]C[6])(C[5]N[5,5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6090	0.000	1	113.6090	0.000	1	113.6090	0.000	1	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,1|H<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.6730	0.000	1	116.6730	0.000	1	114.1357	1.075	16	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6a]C[5])(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,1|S<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0060	0.242	2	114.0060	0.058	2	114.1357	1.075	16	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|Cl<1>,1|N<2>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0170	0.000	1	113.9605	0.767	13	114.1357	1.075	16	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|Cl<1>,1|N<3>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9327	0.488	6	113.9605	0.767	13	114.1357	1.075	16	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.8312	1.146	4	113.9605	0.767	13	114.1357	1.075	16	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]P[5,5]H)(C[5]O[5]O)(CC[6a]HH)(H){1|N<3>,2|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.2740	1.949	2	113.9605	0.767	13	114.1357	1.075	16	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	S[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](S[5]C[5]Pd)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](S[5]C[5]Pd)(C[5]N[5]O)(CC[6a]HH)(H){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.7160	0.000	1	113.7160	0.000	1	113.7160	0.000	1	114.0759	1.676	66	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:2:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C[6a]-3:N[6a]-2:C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]N[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]O[5]O)(CC[6a]HH)(O[5]C[5])	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]N[6a])(H)2	C[5](C[6a]C[6a]2)(C[5]O[5]O)(CC[6a]HH)(O[5]C[5]){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH){1|C<3>,1|C<4>,1|H<1>}	113.8375	1.877	2	113.8375	3.525	2	113.8375	3.525	2	113.8375	3.525	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5a]-3:C[5,6a]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5a]C[5,6a]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5a]C[5,6a]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(OH){1|H<1>,1|N<2>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1635	0.359	2	113.1635	0.129	2	113.1635	0.129	2	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2)(CC[6a]HH)(OH){1|C<4>,1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.9870	0.000	1	114.9870	0.000	1	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]N[5])(CC[6a]HH)(OH){1|H<1>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4205	0.927	2	114.4205	0.859	2	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	113.9080	0.000	1	113.5960	0.195	2	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OC){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	113.2840	0.000	1	113.5960	0.195	2	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|N<2>,2|H<1>}	115.9560	0.000	1	115.0590	1.206	3	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|C<4>,1|H<1>}	113.8340	0.000	1	115.0590	1.206	3	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OH){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3870	0.000	1	115.0590	1.206	3	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9730	0.000	1	112.8415	2.561	2	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.7100	0.000	1	112.8415	2.561	2	114.1880	1.486	10	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(SC)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]S)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(SC){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9800	0.000	2	113.9800	0.000	2	113.9800	0.000	2	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){1|Cl<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0460	0.000	1	115.4652	1.265	5	115.4652	1.265	5	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HH)(OH){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.8200	0.920	4	115.4652	1.265	5	115.4652	1.265	5	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C[5]-3:C-4:Se-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Se)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SeC[6a])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]2Se)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(C[5]N[5]O)(CC[6a]HH)(SeC[6a]){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1100	0.000	1	113.1100	0.000	1	113.1100	0.000	1	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]N)(N[5]C[5]O)(CC[6a]HH)(CN){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.3650	0.000	1	113.3650	0.000	1	113.3650	0.000	1	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]H)(N[5]C[5]H)(CC[6a]HH)(OH){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	108.0200	0.000	1	108.0200	0.000	1	112.8813	18.168	3	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[6a]HH)(OH){1|C<4>,1|S<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3120	0.942	2	115.3120	0.887	2	112.8813	18.168	3	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[6a]-3:N[5]-3:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(CC[6a]HH)(O[5]C[5])	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(H)2	C[5](C[6a]C[6a]2)(N[5]C[5]C)(CC[6a]HH)(O[5]C[5]){3|C<3>,5|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	117.4880	0.000	1	117.4880	0.000	1	117.4880	0.000	1	114.2440	3.459	25	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:C[5]-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(Cl)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]ClH)(C[5]N[5]O)	C[6a](C[6a]C[6a]H)2(CC[5]ClH)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(Cl)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]ClH)(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]ClH){1|C<3>,2|H<1>}	115.5300	0.000	1	115.5300	0.000	1	115.5300	0.000	1	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.5110	0.000	1	114.5110	0.000	1	114.5110	0.000	1	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCC)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCC){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH){1|C<3>,2|H<1>}	111.5090	0.000	1	111.5090	0.000	1	113.4457	3.230	3	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCO){1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.0600	0.000	1	115.0600	0.000	1	113.4457	3.230	3	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(COO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.7680	0.000	1	113.7680	0.000	1	113.4457	3.230	3	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NCN){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.9630	0.327	2	116.9630	0.107	2	115.2370	2.585	5	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NHH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(NHH){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.2070	0.462	2	114.2070	0.214	2	115.2370	2.585	5	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.8450	0.000	1	113.8450	0.000	1	115.2370	2.585	5	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HH)(COO){1|H<1>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.5220	0.000	1	114.5220	0.000	1	114.5220	0.000	1	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(N[5]C[5]C)(CC[6a]HH)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.0490	0.000	1	113.0490	0.000	1	113.0490	0.000	1	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:N[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HH)(NCH){1|C<4>,1|S<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.5900	0.362	2	114.5900	0.131	2	114.5900	0.131	2	114.5224	2.012	14	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5,6]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5,6]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6]C[5,6]C[6])(CC[6a]HH)(CH3){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.1200	0.000	1	116.1200	0.000	1	116.1200	0.000	1	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CC[5]HH){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.2000	0.908	2	116.2000	0.824	2	115.8320	0.818	3	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]2C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]HH)(CH3){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.0960	0.000	1	115.0960	0.000	1	115.8320	0.818	3	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CC[6a]HH){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.0950	0.000	1	116.0950	0.000	1	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	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[6a](C[6a]C[6a]H)2(CC[5]HH){1|N<2>,2|H<1>}	114.6120	0.000	1	114.6120	0.000	1	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(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[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	113.9270	0.000	1	113.9270	0.000	1	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(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[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1075	0.645	6	115.1075	0.416	6	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CC[6a]HN)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CC[6a]HN){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4800	0.000	1	114.4800	0.000	1	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]F)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]F)2(CC[5]HH){1|C<3>,2|F<1>}	115.9190	0.000	1	115.9190	0.000	1	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.6910	0.000	1	115.6910	0.000	1	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)2{1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.9880	1.297	2	115.9880	1.682	2	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(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[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0377	0.862	6	114.0377	0.743	6	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]HH)2{1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1000	0.000	1	115.1000	0.000	1	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(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[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	114.7320	0.000	1	114.7773	0.002	3	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]S[5]O)(CC[6a]HH)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(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[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.8000	0.000	2	114.7773	0.002	3	114.8751	0.823	24	115.0221	0.899	28	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(N[5]C[5])(H){1|C<3>,1|S<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	111.4970	0.000	1	112.7370	3.075	2	112.5730	1.618	3	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(N[5]C[5])(H){1|C<4>,1|N<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9770	0.000	1	112.7370	3.075	2	112.5730	1.618	3	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.2450	0.000	1	112.2450	0.000	1	112.5730	1.618	3	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]Au)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]Au)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.6730	0.000	1	114.6730	0.000	1	114.8020	0.033	2	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.9310	0.000	1	114.9310	0.000	1	114.8020	0.033	2	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<3>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.8450	3.007	2	115.8450	9.040	2	113.9768	4.169	6	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<4>,1|N<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.7360	0.000	1	113.0427	0.446	4	113.9768	4.169	6	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5110	0.000	1	113.0427	0.446	4	113.9768	4.169	6	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	112.2510	0.000	1	113.0427	0.446	4	113.9768	4.169	6	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(S[5]C[5])(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6730	0.000	1	113.0427	0.446	4	113.9768	4.169	6	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]HH){1|H<1>,2|C<3>}	111.9025	0.233	2	111.9025	0.054	2	112.6508	1.131	4	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C)(CC[6a]HH)(O[5]C[5])(H){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.6580	0.000	1	112.6580	0.000	1	112.6508	1.131	4	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]S)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]N[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]S)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.1400	0.000	1	114.1400	0.000	1	112.6508	1.131	4	113.4525	2.692	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]O)(CC[6a]HH)(N[5]C[5])(CC){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1170	0.000	1	113.1170	0.000	1	113.1170	0.000	1	112.9135	0.083	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:S-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]S)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(SC)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]S)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(SC){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.7100	0.000	1	112.7100	0.000	1	112.7100	0.000	1	112.9135	0.083	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1720	0.000	1	115.1720	0.000	1	115.1720	0.000	1	113.4701	2.332	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.4630	0.000	1	115.4630	0.000	1	114.6520	1.315	2	113.4701	2.332	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(N[5]N[5])(COO){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.8410	0.000	1	113.8410	0.000	1	114.6520	1.315	2	113.4701	2.332	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]C)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.5300	0.000	1	111.5300	0.000	1	112.2163	1.090	3	113.4701	2.332	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5])(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.5595	1.214	2	112.5595	1.474	2	112.2163	1.090	3	113.4701	2.332	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:O[5]-2:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(O[5]C[5])(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(O[5]C[5])(NCH){1|C<3>,1|H<1>,1|S<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1660	0.000	1	113.1660	0.000	1	113.1660	0.000	1	113.4701	2.332	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(CCCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]HH)(N[5]C[5])(CCCH){1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.0745	0.087	2	113.0745	0.008	2	113.0745	0.008	2	113.0745	0.008	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(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)(CC[6a]HH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(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)(CC[6a]HH){1|N<2>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	116.1700	0.000	1	116.1700	0.000	1	113.8665	4.028	6	113.8665	4.028	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5,6a]C[5]N)(C[5]S[5]O)(CC[6a]HH){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.5990	0.000	1	111.5990	0.000	1	113.8665	4.028	6	113.8665	4.028	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|N<3>,1|O<1>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.2830	0.000	1	113.9317	4.814	3	113.8665	4.028	6	113.8665	4.028	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|C<4>,3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5730	0.000	1	113.9317	4.814	3	113.8665	4.028	6	113.8665	4.028	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2H)(C[5]N[5]O)(CC[6a]HH){1|N<3>,1|O<1>,3|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	111.9390	0.000	1	113.9317	4.814	3	113.8665	4.028	6	113.8665	4.028	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2O)(C[5]N[5]O)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]2O)(C[5]N[5]O)(CC[6a]HH){1|C<4>,1|H<1>,2|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6350	0.000	1	113.6350	0.000	1	113.8665	4.028	6	113.8665	4.028	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:F-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(F)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]FH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]FH)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(F)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6a]FH)(H){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]FH){1|C<3>,2|H<1>}	113.0300	0.000	1	113.0300	0.000	1	113.0300	0.000	1	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[6a]C[5]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6570	0.000	1	113.6570	0.000	1	113.6570	0.000	1	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]CH)(CC[6a]HH)(H){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0725	0.400	2	114.0725	0.160	2	113.5977	0.756	3	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.6480	0.000	1	112.6480	0.000	1	113.5977	0.756	3	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5,5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.7680	0.624	4	110.7680	0.390	4	110.7680	0.390	4	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5,6]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5,6]C[5,6]C[6])(C[5]O[5]HH)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	111.9215	0.503	2	111.9215	0.253	2	111.9215	0.253	2	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[3,5]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[3,5]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.3317	0.695	3	113.3317	0.483	3	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[4]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[4]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9840	0.000	1	113.9840	0.000	1	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5,5]H)(C[5]C[5]2H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5,5]H)(C[5]C[5]2H)(CC[6a]HH)(H){1|Fe<10>,1|H<1>,2|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.9450	0.000	1	110.9450	0.000	1	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3840	0.000	1	114.3205	7.500	2	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]C[6])(C[5]O[5]HH)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.2570	0.000	1	114.3205	7.500	2	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|N<2>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.0830	1.153	2	115.0830	1.328	2	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.7400	0.000	1	111.7400	0.000	1	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[6a]C[5])(C[5]O[5]HH)(CC[6a]HH)(H){1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2655	3.939	2	113.2655	15.518	2	113.5002	3.793	12	112.8868	3.233	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[6a]-3:C[6a]-3: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])	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	113.2840	0.000	1	115.3783	3.302	3	115.3783	3.302	3	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[6a]-3:C[6a]-3: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])	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	116.4255	0.156	2	115.3783	3.302	3	115.3783	3.302	3	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(CC[6a]HO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)(CC[6a]HO)(N[5]C[5]){1|C<4>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.4710	0.000	1	113.4710	0.000	1	114.3867	1.595	6	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)2(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)2(N[5]C[5]){1|C<3>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.8630	0.703	2	115.8630	0.494	2	114.3867	1.595	6	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0950	0.051	2	114.0950	0.003	2	114.3867	1.595	6	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.9330	0.000	1	112.9330	0.000	1	114.3867	1.595	6	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)2(O[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)2(O[5]C[5]){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|Br<1>,1|C<3>,1|H<1>}	114.7250	0.000	1	113.7915	1.743	2	113.7915	1.743	2	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-3:C-4:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)2(O[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]O)(CC[6a]HH)2(O[5]C[5]){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8580	0.000	1	113.7915	1.743	2	113.7915	1.743	2	114.5489	1.969	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	3:4:4:3:	3:3:4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[6a]-3:C[5]-4:C-4:N[5]-3:	C[6a]-3:C[6a]-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)	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	117.9270	0.000	1	117.9270	0.000	1	117.9270	0.000	1	117.9270	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]N[5]O[5])(O[5]C[5,6a])(CC[6a]HH)(H){1|C<4>,1|O<2>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	115.2728	7.149	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5,5])(CC[6a]HH)(H){1|C<2>,1|C<4>,1|N<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.7660	0.000	1	117.7660	0.000	1	115.7200	8.372	2	115.2728	7.149	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6])(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6])(CC[6a]HH)(H){1|C<2>,1|C<4>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6740	0.000	1	113.6740	0.000	1	115.7200	8.372	2	115.2728	7.149	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]HH)(H){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]C[6])(C[6a]C[6a]H)(CC[5]HH){1|C<3>,1|C<4>,1|O<2>,3|H<1>}	117.3030	0.000	1	117.3030	0.000	1	117.3030	0.000	1	115.2728	7.149	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-3:N[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(C[5]N[5]O)(N[5]C[5]2)(CC[6a]HH){1|C<3>,1|O<1>,1|O<2>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.2040	0.110	2	115.2040	0.012	2	115.2040	0.012	2	115.1423	0.022	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:B[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]B[5]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]B[5]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]CC)(N[5]C[5,6a]C)(B[5]O[5]2)(CC[6a]HH){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.2210	0.000	1	115.2210	0.000	1	115.2210	0.000	1	115.1423	0.022	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]HO)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]HH){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.9400	0.000	1	114.9400	0.000	1	114.9400	0.000	1	115.1423	0.022	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:F-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(F)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]FH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]FH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(F)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]FH)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]FH){1|C<3>,1|H<1>,1|N<3>}	113.4350	0.000	1	113.4350	0.000	1	113.4350	0.000	1	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]2)(C[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	118.0120	0.000	1	118.0120	0.000	1	115.9520	9.185	3	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2S[5])(C[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2S[5])(C[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.4720	0.000	1	112.4720	0.000	1	115.9520	9.185	3	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]N[5]2)(C[5]S[5]C)(CC[6a]HH)(H){1|N<2>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.3720	0.000	1	117.3720	0.000	1	115.9520	9.185	3	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H){1|H<1>,1|N<3>,1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.9750	0.000	1	110.9750	0.000	1	112.9705	4.126	6	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3960	0.000	1	115.3960	0.000	1	112.9705	4.126	6	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]N[5,5]H)(N[5]C[5]S)(CC[6a]HH)(H){3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.2180	0.000	1	115.2180	0.000	1	112.9705	4.126	6	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]N[5]H)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.3455	0.322	2	111.3455	0.104	2	112.9705	4.126	6	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]3)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]3)(N[5]C[5]S)(CC[6a]HH)(H){1|O<1>,2|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5430	0.000	1	113.5430	0.000	1	112.9705	4.126	6	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[6,6a]N[5,6]H)(C[5]N[5]O)(CC[6a]HH)(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.5240	0.000	2	116.5240	0.000	2	116.5240	0.000	2	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.8630	0.000	1	114.8630	0.000	1	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|N<3>,1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.5580	0.294	2	116.7443	0.147	3	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.1170	0.000	1	116.7443	0.147	3	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.8040	0.000	1	113.2040	3.410	4	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|O<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.4230	0.000	1	113.2040	3.410	4	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2840	0.000	1	113.2040	3.410	4	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[6a]HH)(H){1|H<1>,1|O<1>,4|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3050	0.000	1	113.2040	3.410	4	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]N[6]H)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.6108	3.395	5	111.6108	11.523	5	113.5358	9.019	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5,5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]C[5,5]O)(CC[6a]HH)(H){2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8990	0.000	1	112.8990	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]N[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(N[5]N[5]C)(CC[6a]HH)(H){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	114.2740	0.000	1	114.2740	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]CH)(N[5]N[5,6]C)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.8370	2.473	2	114.8370	6.118	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6]HO)(N[5]C[5,6]C)(CC[6a]HH)(H){1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1270	0.000	1	115.1270	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]CH)(N[5]N[5]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]N)(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	111.8260	0.000	1	111.8260	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.6850	0.000	1	112.6850	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]H)(CC[6a]HH)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.3030	0.006	2	113.3030	0.000	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]N[5]S)(CC[6a]HH)(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	108.8030	0.000	1	108.8030	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]O[5]C)(CC[6a]HH)(H){2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|Cl<1>,1|C<3>,1|H<1>}	113.1770	0.000	1	113.1770	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.1570	0.963	2	113.5154	5.693	5	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){1|H<1>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.2790	0.000	1	113.5154	5.693	5	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.4920	2.280	2	113.5154	5.693	5	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]H)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.2730	0.000	1	112.2730	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]S)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.7310	0.000	1	115.7310	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]N[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(N[5]N[5]C)(CC[6a]HH)(H){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.9670	0.000	1	111.9670	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]RhH)(N[5]C[5]P)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]RhH)(N[5]C[5]P)(CC[6a]HH)(H){1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.9470	0.000	1	115.9470	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5,5]H)(CC[6a]HH)(H){1|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.4770	0.000	1	115.4770	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]O)(N[5]C[5]S)(CC[6a]HH)(H){1|C<4>,1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.5600	0.000	1	114.5600	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.8965	0.169	2	110.8965	0.029	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]S[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(N[5]S[5]C)(CC[6a]HH)(H){1|H<1>,2|C<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	108.7360	0.573	2	108.7360	0.328	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|Pd<4>,1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2150	0.000	1	113.2150	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]Ni)(CC[6a]HH)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1135	0.366	2	115.1135	0.134	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.8267	1.339	3	113.8267	1.793	3	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	108.4430	0.000	2	110.4997	12.690	3	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.6130	0.000	1	110.4997	12.690	3	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.8313	0.422	3	113.2352	0.755	5	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CC)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3410	0.000	2	113.2352	0.755	5	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.7807	0.954	3	111.7807	0.911	3	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]2)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]2)(CC[6a]HH)(H){1|H<1>,1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.3440	0.000	1	110.3440	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	112.3150	0.000	1	112.3150	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5450	0.000	1	113.0765	3.503	65	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.3090	0.058	3	113.0765	3.503	65	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4155	1.081	2	113.0765	3.503	65	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1099	1.918	58	113.0765	3.503	65	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2920	0.000	1	113.0765	3.503	65	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Co)(CC[6a]HH)(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.6777	1.078	3	114.6777	1.161	3	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Fe)(CC[6a]HH)(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3710	0.000	1	112.3710	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]HH){1|H<1>,2|C<3>}	115.5120	0.000	1	115.5120	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[5a,6a]H)(C[6a]C[6a]H)(CC[5]HH){1|H<1>,2|C<3>}	115.2440	0.518	6	115.2440	0.268	6	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1190	0.000	1	115.1190	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Ir)(CC[6a]HH)(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.4055	2.003	2	110.4055	4.013	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]N)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]N)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.7060	0.000	1	110.7060	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9310	1.509	3	113.7898	1.176	5	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)(H){1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5780	0.006	2	113.7898	1.176	5	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]HH)(H){1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.7700	0.331	2	113.7700	0.110	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]S)(CC[6a]HH)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.9870	0.000	1	114.9870	0.000	1	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[6a]HH)(H){1|S<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.5055	1.001	2	111.5055	1.001	2	113.1329	3.935	135	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]B[5,6a]CC)(C[5]N[5,6a]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]B[5,6a]CC)(C[5]N[5,6a]O)(CC[6a]HH)(H){1|C<3>,1|N<2>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.2840	0.000	1	112.2840	0.000	1	114.6442	6.057	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]B[5,6a]HH)(C[5]N[5,6a]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]B[5,6a]HH)(C[5]N[5,6a]O)(CC[6a]HH)(H){1|C<3>,1|N<2>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.7600	0.000	1	112.7600	0.000	1	114.6442	6.057	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H){1|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.1240	0.000	1	115.0300	6.192	11	114.6442	6.057	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-4:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]HH)(C[5]N[5]O)(CC[6a]HH)(H){3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.8206	2.519	10	115.0300	6.192	11	114.6442	6.057	13	113.3609	4.751	173	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:2:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[6a]-3:N[6a]-2:C-4:	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]H)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(CC[5]HH)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6]C[5,6]C[6,6]H)(C[5]C[5]H)(CC[6a]HH)(OH){3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]Br)(N[6a]C[6a])(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	115.1690	0.000	1	115.1690	0.000	1	115.1690	0.000	1	115.1690	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]O)(CC[6a]HH)(OH){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.5440	0.000	1	117.5440	0.000	1	117.5440	0.000	1	114.9543	2.832	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]C[5]N)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]C[5]N)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5]){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.0950	0.000	1	112.0950	0.000	1	113.4925	3.906	2	114.9543	2.832	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]2H)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]2N[5])(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]2H)(C[5]O[5]O)(CC[6a]HH)(N[5]C[5]){1|C<4>,2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.8900	0.000	1	114.8900	0.000	1	113.4925	3.906	2	114.9543	2.832	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HO)(N[5]C[5]H)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HO)(N[5]C[5]H)(CC[6a]HH)(OH){1|C<3>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.1540	0.000	1	115.1540	0.000	1	114.9703	1.010	3	114.9543	2.832	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]O)(CC[6a]HH)(OH){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.8710	0.000	1	115.8710	0.000	1	114.9703	1.010	3	114.9543	2.832	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5]N[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]N[5]CH)(N[5]C[5]S)(CC[6a]HH)(OC){1|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	113.8860	0.000	1	113.8860	0.000	1	114.9703	1.010	3	114.9543	2.832	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[6]-4:C[5]-3:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]C[6]O[5])(C[6a]C[6a]2)(H)2	C[5](C[6]C[6,6a]N[6]H)(C[5]N[5]O)(CC[6a]HH)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]C[6]O[5])(C[6a]C[6a]2)(H)2	C[5](C[6]C[6,6a]N[6]H)(C[5]N[5]O)(CC[6a]HH)(O[5]C[5]){1|C<4>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.2400	0.000	1	115.2400	0.000	1	115.2400	0.000	1	114.9543	2.832	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[3]C[5])(C[5]O[5]O)(CC[6a]HH)(NCH){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4770	0.000	1	114.4770	0.000	1	114.4770	0.000	1	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(N[5]C[5]C)(CC[6a]HH)(COO){2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3010	0.000	1	112.3010	0.000	1	114.2205	7.369	2	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2N[5])(N[5]C[6a]N[5])(CC[6a]HH)(COO){1|N<2>,2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.1400	0.000	1	116.1400	0.000	1	114.2205	7.369	2	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CC[6a]HH)(NCH){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.7705	0.016	2	115.7705	0.000	2	115.7705	0.000	2	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,6a]HH)(N[5]C[5,6a]H)(CC[6a]HH)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]I)(CC[5]HH){1|Br<1>,1|C<3>,1|H<1>}	115.6000	0.000	1	115.6000	0.000	1	115.0384	2.300	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]CH)(N[5]C[5]H)(CC[6a]HH)(COO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.8570	0.000	2	116.8570	0.000	2	115.0384	2.300	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(COO){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.2770	0.000	1	114.2770	0.000	1	115.0384	2.300	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<2>,1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.9920	0.000	1	113.9920	0.000	1	115.0384	2.300	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HH)(CCH){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.6650	0.000	1	115.6650	0.000	1	115.0384	2.300	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.9800	0.000	1	111.9800	0.000	1	115.0384	2.300	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]S[5]H)(CC[6a]HH)(COO){2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.0590	0.225	2	115.0590	0.051	2	115.0384	2.300	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]N)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HH)(NCH){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.8539	1.243	9	113.8539	1.546	9	113.8539	1.546	9	114.5430	2.175	23	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)2	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]Pd)(CC[6a]HH)2{1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.3400	0.212	2	115.3400	0.045	2	115.3400	0.045	2	115.3400	0.045	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:Br-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3: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)	C[6a](C[6a]C[6a]H)2(CC[5]BrH)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]BrH){1|C<3>,2|H<1>}	113.5045	0.777	2	113.5045	0.604	2	113.5045	0.604	2	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]ClH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5])(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]ClH){1|C<3>,2|H<1>}	112.4610	0.000	1	112.4610	0.000	1	112.4610	0.000	1	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]N[5]2)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]N[5]2)(CC[6a]HH)(O[5]C[5])(H){1|C<3>,1|O<1>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8585	1.794	2	112.8585	3.218	2	112.8585	3.218	2	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[5]C[6])(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[5]C[6])(CC[6a]HH)(O[5]C[5])(H){1|C<3>,1|C<4>,3|O<2>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.5690	0.000	1	113.5690	0.000	1	113.5690	0.000	1	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(CC[6a]HH)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]CH)(CC[6a]HH)(N[5]C[5])(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.7820	0.000	1	114.7820	0.000	1	113.6200	2.292	9	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.9140	1.726	4	113.4748	2.403	8	113.6200	2.292	9	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]O[5]HH)(CC[6a]HH)(N[5]C[5])(H){1|C<6>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0355	1.337	4	113.4748	2.403	8	113.6200	2.292	9	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H){1|C<4>,3|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	112.1050	0.000	1	112.1050	0.000	1	114.0261	7.916	7	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H){1|H<1>,1|N<3>,1|O<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	118.8060	0.000	1	118.8060	0.000	1	114.0261	7.916	7	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	110.8060	0.000	1	110.8060	0.000	1	114.0261	7.916	7	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H){1|Cl<1>,1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.4000	0.000	1	113.2027	0.266	3	114.0261	7.916	7	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HO)(CC[6a]HH)(O[5]C[5])(H){1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.1040	0.689	2	113.2027	0.266	3	114.0261	7.916	7	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(CC[6a]HH)(O[5]S[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]N[5]H)(CC[6a]HH)(O[5]S[5])(H){2|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.8580	0.000	1	116.8580	0.000	1	114.0261	7.916	7	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:I-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)(I)	C[5](C[5]C[5]HH)(CC[6a]HI)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HI)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)(I)	C[5](C[5]C[5]HH)(CC[6a]HI)(O[5]C[5])(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HI){1|C<3>,2|H<1>}	113.8090	1.848	2	113.8090	3.416	2	113.8090	3.416	2	113.6307	3.340	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(OO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(OO){1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2440	0.000	1	113.2440	0.000	1	113.8375	0.704	2	113.8375	0.704	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]O[5])(OO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]O[5])(OO){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.4310	0.000	1	114.4310	0.000	1	113.8375	0.704	2	113.8375	0.704	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[3,5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[3,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[3,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[3,5]C[3,5]C[3]H)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.8010	0.000	1	116.8010	0.000	1	116.8010	0.000	1	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,5]C[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8880	0.000	1	112.8880	0.000	1	113.1765	0.166	2	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]2O[5])(CC[6a]HH)(O[5]N[5])(COO){1|N<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.4650	0.000	1	113.4650	0.000	1	113.1765	0.166	2	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[6,6a]C[6]O[5])(CC[6a]HH)(N[5]C[5])(COO){1|C<4>,1|N<3>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.5850	0.000	1	111.5850	0.000	1	111.5850	0.000	1	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]CH)(CC[6a]HH)(N[5]C[5])(COO){3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6260	0.888	2	113.6260	0.789	2	115.4340	10.201	3	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	119.0500	0.000	1	119.0500	0.000	1	115.4340	10.201	3	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(CNO){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.8350	0.000	1	116.8350	0.000	1	114.5168	2.732	5	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(CC[6a]HH)(O[5]C[5])(COO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.8430	0.000	1	114.8430	0.000	1	114.5168	2.732	5	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[6a]O[5]H)(CC[6a]HH)(O[5]C[5])(COO){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.6353	1.248	3	113.6353	1.559	3	114.5168	2.732	5	114.4688	4.673	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:3:1:	3:3:4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]ClH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]ClH){1|C<3>,2|H<1>}	113.1450	0.000	1	113.1450	0.000	1	114.9360	2.833	4	114.9360	2.833	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:3:1:	3:3:4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]ClH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]ClH){1|C<3>,2|H<1>}	113.8910	0.000	1	113.8910	0.000	1	114.9360	2.833	4	114.9360	2.833	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:3:1:	3:3:4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]ClH)(N[5]C[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]ClH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]ClH){1|C<3>,2|H<1>}	116.0560	0.000	1	116.0560	0.000	1	114.9360	2.833	4	114.9360	2.833	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:3:1:	3:3:4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H)	C[6a](C[6a]C[6a]H)2(CC[5]ClH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]ClH){1|C<3>,2|H<1>}	116.6520	0.000	1	116.6520	0.000	1	114.9360	2.833	4	114.9360	2.833	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	B[3,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]B[3,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](B[3,5]C[3,5]C[6a]B[3])(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]B[3,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](B[3,5]C[3,5]C[6a]B[3])(C[5]C[5]HH)(CC[6a]HH)(H){1|N<3>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3810	0.000	1	112.3810	0.000	1	112.3810	0.000	1	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[3,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[3,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[3,5]C[3,5]C[6a]O[3])(C[5]C[5]HH)(CC[6a]HH)(H){1|H<1>,4|C<3>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HH){2|H<1>,3|C<3>}	114.5710	0.000	1	114.5710	0.000	1	114.5710	0.000	1	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[4,5,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[4,5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5,5]C[4,5,5]C[5]O[4])(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[4,5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5,5]C[4,5,5]C[5]O[4])(C[5]C[5]HH)(CC[6a]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	112.3650	0.000	1	112.3650	0.000	1	112.2115	0.047	2	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[4,5,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[4,5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5,5]C[4,5,5]C[5]O[4])(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[4,5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5,5]C[4,5,5]C[5]O[4])(C[5]C[5]HH)(CC[6a]HH)(H){1|C<3>,3|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.0580	0.000	1	112.0580	0.000	1	112.2115	0.047	2	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[4,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5]N[4,5]C[4]H)(C[5]S[4,5,5]C[5]H)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[4,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[4,5]N[4,5]C[4]H)(C[5]S[4,5,5]C[5]H)(CC[6a]HH)(H){1|C<3>,1|C<4>,1|C<5>,1|C<6>,1|O<2>,2|H<1>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.2820	0.000	1	113.2820	0.000	1	113.2820	0.000	1	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5]3)(C[5]O[5]HH)(CC[6a]HH)(H){2|C<4>,2|H<1>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.8360	0.000	1	112.8360	0.000	1	112.8360	0.000	1	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6,6]C[5,6,6]C[6,6]H)(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|H<1>,3|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.2490	0.000	1	114.2490	0.000	1	114.2490	0.000	1	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){1|O<1>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	113.7670	0.011	2	113.7670	0.000	2	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.0630	0.000	1	112.2240	0.052	2	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]N[5]HH)(CC[6a]HH)(H){1|S<4>,2|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.3850	0.000	1	112.2240	0.052	2	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]C[6]O)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,2|H<1>}	111.6195	1.257	2	111.6195	1.579	2	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5,6]O[6]O)(C[5]C[5]HH)(CC[6a]HH)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.0880	0.000	1	113.0880	0.000	1	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]C[5]C[6]2)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<4>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.5880	0.000	1	112.5880	0.000	1	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]C)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	115.4170	0.000	1	115.4170	0.000	1	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,1|H<1>,1|O<2>}	113.5360	0.000	1	113.5360	0.000	1	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5,6]N[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.2590	0.000	1	112.2590	0.000	1	112.9190	1.461	11	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:S[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5,5]HH)(S[5]C[5,5]OO)(CC[6a]HH)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	112.0430	0.000	1	112.0430	0.000	1	112.0430	0.000	1	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	Ge[5]-4:Ge[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]Ge[5]2H)(C[6a]C[6a]2)(H)2	C[5](Ge[5]C[5x3,6x5,20x6]CC)2(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]Ge[5]2H)(C[6a]C[6a]2)(H)2	C[5](Ge[5]C[5x3,6x5,20x6]CC)2(CC[6a]HH)(H){6|B<6>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	111.7720	0.000	1	111.7720	0.000	1	111.7720	0.000	1	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(H)2	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(H)2	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HH)(H){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	116.1640	0.857	2	116.1640	0.734	2	116.1640	0.734	2	113.1815	2.045	22	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:2:	3:2:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[6a]-3:N[6a]-2:C-4:	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]N[6a])(H)2	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]HH)(OH){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)(N[6a]C[6a])(CC[5]HH){1|C<3>,2|H<1>}	112.7360	0.000	1	112.7360	0.000	1	112.7360	0.000	1	112.7360	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]CH)(CC[6a]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	117.0610	0.000	1	117.0610	0.000	1	115.0803	2.977	3	115.0803	2.977	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CC[6a]HH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]O)(C[6a]C[6a]2)(H)2	C[5](C[5,5]N[5,5]C[5]C)(C[5]C[5]HH)(CC[6a]HH)(OH){1|H<1>,1|O<1>,1|O<2>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0900	0.262	2	114.0900	0.068	2	115.0803	2.977	3	115.0803	2.977	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HH){1|C<3>,1|C<4>,1|H<1>}	117.9380	0.345	2	117.9380	0.119	2	118.5394	1.076	5	116.0829	7.500	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CC[6a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	118.9403	1.220	3	118.9403	1.489	3	118.5394	1.076	5	116.0829	7.500	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	C[5]-4:N[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	113.3450	0.951	3	113.3450	0.904	3	113.3450	0.904	3	116.0829	7.500	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:1:1:	4:4:4:3:	3:3:4:	C[5]-4:C[6a]-3:H-1:H-1:	N[5]-4:C[5]-4:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(H)2	C[5](N[5]C[5]PdH)(C[5]C[5]HH)(CC[6a]HH)(COO){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HH){1|C<3>,2|H<1>}	114.0485	0.670	2	114.0485	0.448	2	114.0485	0.448	2	116.0829	7.500	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	2:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	O[5]-2:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](O[5]C[5,5])(C[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](O[5]C[5,5])(C[5]C[5]H)(CC[6a]HO)(H){1|C<4>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]HO){1|C<4>,1|H<1>,3|C<3>}	116.1555	0.066	2	116.1555	0.004	2	115.3170	0.604	7	115.3170	0.604	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	2:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	O[5]-2:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](O[5]C[5,6])(C[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](O[5]C[5,6])(C[5]C[5]H)(CC[6a]HO)(H){1|C<3>,1|H<1>,1|N<3>}	C[6a](C[6a]C[6a]N[6])(C[6a]C[6a]H)(CC[5]HO){1|C<4>,2|C<3>,2|H<1>}	114.9816	0.643	5	114.9816	0.413	5	115.3170	0.604	7	115.3170	0.604	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	2:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	O[5]-2:C[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OC[6])(H)	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OC[6])(H)	C[5](O[5]C[5,5])(C[5]C[5]O)(CC[6a]HO)(COO){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.1890	0.000	1	112.1890	0.000	1	112.1890	0.000	1	112.1890	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:2:4:2:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5a]-3:O[5]-2:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5a]N[5]O[5])(C[6a]C[6a]2)(OH)(H)	C[5](C[5a]C[5a]O[5a])(O[5]C[5,5])(CC[6a]HO)(N[5]C[5])	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5a]N[5]O[5])(C[6a]C[6a]2)(OH)(H)	C[5](C[5a]C[5a]O[5a])(O[5]C[5,5])(CC[6a]HO)(N[5]C[5]){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]N[5])(C[6a]C[6a]H)(CC[5]HO){1|C<4>,2|C<3>,2|H<1>}	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	114.6730	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-2:H-1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(C[6a]C[6a]2)(CC[6a]CH){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.6650	0.000	1	113.6650	0.000	1	113.5985	0.009	2	113.5985	0.009	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-2:H-1:	C[5]-3:N[5]-3:C[6a]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(CN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]H)(C[6a]C[6a]2)(CC[6a]CH){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.5320	0.000	1	113.5320	0.000	1	113.5985	0.009	2	113.5985	0.009	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.8380	0.000	1	110.8380	0.000	1	110.8380	0.000	1	113.1232	2.193	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(F)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(F){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HO){1|C<3>,2|H<1>}	114.7300	0.730	4	114.7300	0.532	4	114.7300	0.532	4	113.1232	2.193	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]C)(CC[6a]HO)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HO){1|C<3>,2|H<1>}	113.3057	0.658	3	113.3057	0.433	3	112.8836	0.559	5	113.1232	2.193	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.1200	0.000	1	112.1200	0.000	1	112.8836	0.559	5	113.1232	2.193	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CC[6a]HO)(H){1|H<1>,2|C<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.3810	0.000	1	112.3810	0.000	1	112.8836	0.559	5	113.1232	2.193	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	N[5,6]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HO)	C(C[5]N[5,6]C[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](N[5,6]C[5,6]C[6])(C[5]N[5]O)(CC[6a]HO)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]HO){1|C<3>,2|H<1>}	111.4080	0.000	1	111.4080	0.000	1	111.4080	0.000	1	113.1232	2.193	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	N[5]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]C)(CC[6a]HO)(H){1|C<3>,1|H<1>,1|N<2>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.8950	0.000	1	111.8950	0.000	1	111.8950	0.000	1	113.1232	2.193	12	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-2:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CN)(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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.9857	1.171	4	113.9857	1.372	4	113.9857	1.372	4	114.9469	2.307	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OO)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OO){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.2830	0.000	1	113.2830	0.000	1	115.7158	1.921	5	114.9469	2.307	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OP)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(OP)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HO)(OH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	116.3240	0.309	4	116.3240	0.096	4	115.7158	1.921	5	114.9469	2.307	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-2:H-1:	C[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]CH)(COO){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.1380	0.000	1	111.1380	0.000	1	111.1380	0.000	1	111.1380	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){1|C<4>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.7340	0.000	1	112.7340	0.000	1	113.3870	3.802	6	113.3870	3.802	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){2|C<4>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HO){1|C<3>,2|H<1>}	116.2380	0.000	1	116.2380	0.000	1	113.3870	3.802	6	113.3870	3.802	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){2|C<4>}	C[6a](C[6a]C[6a]F)(C[6a]C[6a]H)(CC[5]HO){1|C<3>,2|H<1>}	115.4040	0.000	1	115.4040	0.000	1	113.3870	3.802	6	113.3870	3.802	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|Br<1>,1|C<3>,1|H<1>}	112.0630	0.653	2	111.9820	0.233	3	113.3870	3.802	6	113.3870	3.802	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[6a]HO)(CH3){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.8200	0.000	1	111.9820	0.233	3	113.3870	3.802	6	113.3870	3.802	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(N[5]S[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(N[5]S[5])(H){1|H<1>,2|C<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.1850	0.000	1	111.1850	0.000	1	111.1850	0.000	1	112.0330	1.849	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6a]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]HO)(O[5]C[5])(H){1|H<1>,2|C<3>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.0340	0.091	2	112.0340	0.008	2	112.0340	0.008	2	112.0330	1.849	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]H)(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]H)(CC[6a]HO)(O[5]C[5])(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.4000	1.476	2	111.4000	2.180	2	111.3337	1.103	3	112.0330	1.849	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]C)(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]C)(CC[6a]HO)(O[5]C[5])(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.2010	0.000	1	111.2010	0.000	1	111.3337	1.103	3	112.0330	1.849	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]O)(CC[6a]HO)(S[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]O)(CC[6a]HO)(S[5]C[5])(H){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	110.9600	0.000	1	110.9600	0.000	1	110.9600	0.000	1	112.0330	1.849	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	N[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]N[5]S[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](N[5]C[5]C)(CC[6a]HO)(S[5]C[5])(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	114.8070	0.000	1	114.8070	0.000	1	114.8070	0.000	1	112.0330	1.849	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:S-2:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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)	C[6a](C[6a]C[6a]H)2(CC[5]HS)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]HS){1|C<3>,2|H<1>}	113.2760	0.000	1	113.2760	0.000	1	113.2760	0.000	1	112.0330	1.849	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-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)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.5900	0.000	1	113.5900	0.000	1	113.5900	0.000	1	113.5900	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6]N[5,6]N[6])(C[5]C[5]HH)(CC[6a]HO)(H){1|C<3>,1|C<4>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.6290	0.000	1	113.6290	0.000	1	113.6290	0.000	1	113.6290	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]N[5]O)(CC[6a]HH)(CC[6a]HO)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]N[5]O)(CC[6a]HH)(CC[6a]HO)(N[5]C[5]){1|C<4>,1|N<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	112.3480	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-2:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]CH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]CH)(CH3){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	115.3930	0.000	1	115.3930	0.000	1	115.3930	0.000	1	114.7330	0.583	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(OC)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]HH)(CC[6a]HO)(CH3){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	114.9090	0.000	1	114.9090	0.000	1	114.9090	0.000	1	114.7330	0.583	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	3:4:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	N[5]-3:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.8970	0.000	1	113.8970	0.000	1	113.8970	0.000	1	114.7330	0.583	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H){1|C<4>,1|O<2>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.3985	0.824	2	112.3985	0.679	2	112.1090	0.508	4	112.1090	0.508	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CC[6a]HO)(H){2|H<1>,2|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.8195	0.715	2	111.8195	0.511	2	112.1090	0.508	4	112.1090	0.508	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	108.7620	0.000	1	108.7620	0.000	1	108.7620	0.000	1	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[5,6a]H)(C[6a]C[6a]H)(CC[5]HO){1|C<3>,1|H<1>,1|O<2>}	115.1070	0.000	1	115.1070	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.7640	0.000	1	113.7640	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]HO)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	114.2590	0.000	1	114.2590	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.1375	1.152	2	112.1375	1.327	2	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.7460	0.000	1	112.7460	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.6220	0.000	1	111.6220	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){4|H<1>}	C[6a](C[6a]C[6a]C)(C[6a]C[6a]H)(CC[5]HO){1|F<1>,1|H<1>,1|N<2>}	110.8710	0.000	1	110.8710	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.9130	0.000	1	112.9130	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	109.4800	0.833	2	109.4800	0.694	2	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]C)(CC[6a]HO)(H){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.9768	1.919	5	111.9768	3.684	5	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	109.7190	0.000	1	109.7190	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(N[5]C[5]S)(CC[6a]HO)(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.6640	0.000	1	112.6640	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.4850	0.000	1	111.4850	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]HO)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.9250	0.000	1	112.9250	0.000	1	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]HO)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.5207	1.433	3	111.5207	2.053	3	111.9894	2.806	23	111.8549	3.118	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]HO)(CH3){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	113.1870	0.000	1	113.1870	0.000	1	113.1870	0.000	1	113.1870	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.0180	0.000	1	110.0180	0.000	1	110.2100	4.358	3	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:N-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	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>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.3060	2.943	2	110.3060	8.661	2	110.2100	4.358	3	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]CH)(CC[6a]HO)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]CH)(CC[6a]HO)(N[5]C[5])(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	110.4880	0.000	1	110.4880	0.000	1	110.4880	0.000	1	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H){1|O<2>,2|C<3>,3|H<1>}	C[6a](C[6a]C[6a]2)(C[6a]C[6a]H)(CC[5]HO){1|H<1>,1|O<2>,3|C<3>}	115.7010	0.000	1	115.7010	0.000	1	111.6259	6.190	7	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]CH)(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]CH)(CC[6a]HO)(O[5]C[5])(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HO){1|C<3>,2|C<4>}	112.9700	0.122	2	112.9700	0.015	2	111.6259	6.190	7	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]HO)(O[5]C[5])(H){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	109.8420	0.881	2	109.8420	0.776	2	111.6259	6.190	7	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]HH)(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]N[5]HH)(CC[6a]HO)(O[5]C[5])(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	108.5020	0.000	1	108.5020	0.000	1	111.6259	6.190	7	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(CC[6a]HO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]O[5]HH)(CC[6a]HO)(O[5]C[5])(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.5540	0.000	1	111.5540	0.000	1	111.6259	6.190	7	111.1363	5.053	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5]-4:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HO)(CC[6a]HO)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5]C[5]HO)(CC[6a]HO)(O[5]C[5])(CH3){1|C<3>,1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	111.8510	0.000	1	111.8510	0.000	1	111.8510	0.000	1	111.8510	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-2:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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)	C[6a](C[6a]C[6a]F)2(CC[5]HN)	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>}	C[6a](C[6a]C[6a]F)2(CC[5]HN){1|C<3>,2|F<1>}	112.9540	0.864	2	112.9540	0.747	2	112.9540	0.747	2	112.6963	0.572	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,5]C[5]H)(C[6a]C[6a]2)(OC)(H)	C[5](C[5,5]C[5,5]N[5]H)(C[5]C[5]CC)(CC[6a]HO)(H){1|C<4>,1|O<2>,1|S<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	112.1810	0.000	1	112.1810	0.000	1	112.1810	0.000	1	112.6963	0.572	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,5]-4:C[5]-4:C-4:C-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN)	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5]HO)	C(C[5]C[5,5]C[5]C)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[5]HH)(CC[6a]HO)(CN){1|C<4>,1|N<3>,1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(C[6a]O[6a]H)(CC[5]HO){2|C<3>}	113.2690	0.000	1	113.2690	0.000	1	113.2690	0.000	1	111.7213	2.149	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:1:	4:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:O-2:H-1:	C[5,6]-4:C[5]-4:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]HO)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]HO)	C(C[5]C[5,6]C[5]O)(C[6a]C[6a]2)(OH)(H)	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]HH)(CC[6a]HO)(OH){1|C<3>,1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HO){1|C<3>,2|H<1>}	110.9475	0.839	2	110.9475	0.704	2	110.9475	0.704	2	111.7213	2.149	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:2:2:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-2:C-2:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CN)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]CH)(CC[6a]CC)(H){1|O<2>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	111.2410	0.000	1	111.2410	0.000	1	111.2410	0.000	1	111.2410	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:2:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.8630	0.000	1	113.8630	0.000	1	113.8630	0.000	1	113.8630	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	113.2369	1.700	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.7010	0.000	1	114.7010	0.000	1	114.4307	0.766	3	113.2369	1.700	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.2955	1.193	2	114.2955	1.423	2	114.4307	0.766	3	113.2369	1.700	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HN)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]HN){3|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.1490	0.000	1	113.1490	0.000	1	113.1490	0.000	1	113.2369	1.700	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[6a]-3:C[5]-3:N[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[6a]C[5]N[5])(C[6a]C[6a]2)(NCH)(H)	C[5](C[6a]C[6a]2)(C[5]S[5]O)(N[5]C[5]H)(CC[6a]HN){1|O<1>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	112.2915	0.168	2	112.2915	0.028	2	112.2915	0.028	2	113.2369	1.700	7	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]2H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]2H){1|C<4>,3|H<1>,4|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>}	116.9525	0.760	2	114.2010	10.287	4	114.2010	10.287	4	114.2010	10.287	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:3:4:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5,6a]-3:C[6a]-3:C[5]-3:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]2H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]2H){1|C<4>,3|H<1>,4|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.4495	0.015	2	114.2010	10.287	4	114.2010	10.287	4	114.2010	10.287	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(Cl)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(Cl){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.2480	0.000	1	110.2480	0.000	1	110.2480	0.000	1	111.2461	1.194	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.4400	0.000	1	113.4400	0.000	1	111.6946	1.272	5	111.2461	1.194	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HN)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HN){1|C<3>,2|H<1>}	111.4350	0.000	1	111.4350	0.000	1	111.6946	1.272	5	111.2461	1.194	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	111.5715	0.639	2	111.1993	0.619	3	111.6946	1.272	5	111.2461	1.194	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]F)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(F){1|Cl<1>,1|C<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.4550	0.000	1	111.1993	0.619	3	111.6946	1.272	5	111.2461	1.194	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	111.1220	0.000	1	111.1220	0.000	1	110.6240	0.496	2	111.2461	1.194	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]HN)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.1260	0.000	1	110.1260	0.000	1	110.6240	0.496	2	111.2461	1.194	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.7780	0.000	1	110.7780	0.000	1	112.1827	2.908	8	112.5191	2.936	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.8160	0.957	6	111.8160	0.915	6	112.1827	2.908	8	112.5191	2.936	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	115.7880	0.000	1	115.7880	0.000	1	112.1827	2.908	8	112.5191	2.936	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,1|C<4>,1|H<1>}	113.7190	0.000	1	113.7190	0.000	1	112.6585	2.249	2	112.5191	2.936	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.5980	0.000	1	111.5980	0.000	1	112.6585	2.249	2	112.5191	2.936	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(NCS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]C)(CC[6a]HN)(OC){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	114.9310	0.000	1	114.9310	0.000	1	114.9310	0.000	1	112.5191	2.936	11	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9070	0.000	1	111.9070	0.000	1	111.9070	0.000	1	113.2970	3.141	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.6780	0.915	2	111.6780	0.837	2	113.9585	3.859	6	113.2970	3.141	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	115.0987	0.976	4	115.0987	0.952	4	113.9585	3.859	6	113.2970	3.141	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]N)(C[6a]C[6a]2)(NOO)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HN)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.3220	0.000	1	113.3220	0.000	1	113.3220	0.000	1	113.2970	3.141	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	112.7120	0.000	1	111.9950	1.028	2	111.9950	1.028	2	113.2970	3.141	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]HN)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|Cl<1>,1|C<3>,1|H<1>}	111.2780	0.000	1	111.9950	1.028	2	111.9950	1.028	2	113.2970	3.141	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:3:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5,6a]-3:N[5]-3:C-4:N-3:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,6a]N[5]N)(C[6a]C[6a]2)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5,6a]N[5]N)(C[6a]C[6a]2)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]C[5]O)(CC[6a]2H)(NC[6a]H){1|H<1>,1|O<1>,2|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.1445	4.502	2	113.1445	20.269	2	113.1445	20.269	2	113.1445	20.269	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.8645	0.080	2	112.8645	0.006	2	113.2420	0.431	3	113.2180	0.241	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.9970	0.000	1	113.9970	0.000	1	113.2420	0.431	3	113.2180	0.241	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CC[6a]HN)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]HH)(CC[6a]HN){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.4030	0.000	1	113.4030	0.000	1	113.4030	0.000	1	113.2180	0.241	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HN)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]N[5]O)(N[5]C[5]H)(CC[6a]HN)(CH3){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	112.9610	0.000	1	112.9610	0.000	1	112.9610	0.000	1	113.2180	0.241	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	109.6360	0.000	1	109.6360	0.000	1	110.0170	0.290	2	111.8652	3.631	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.3980	0.000	1	110.3980	0.000	1	110.0170	0.290	2	111.8652	3.631	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	N[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.7730	0.000	1	112.7730	0.000	1	112.7730	0.000	1	111.8652	3.631	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	N[5]-3:C-4:S[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.4190	0.000	1	114.4190	0.000	1	114.4190	0.000	1	111.8652	3.631	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]N)(H)	C[5](C[5]C[5]N[5])(CC[6a]HN)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]N)(H)	C[5](C[5]C[5]N[5])(CC[6a]HN)(O[5]C[5])(H){1|C<4>,1|O<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	112.1000	0.000	1	112.1000	0.000	1	112.1000	0.000	1	111.8652	3.631	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]C[6a]C[5])(CC[6a]2H)(O[5]C[5])(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]C[6a]C[5])(CC[6a]2H)(O[5]C[5])(H){1|O<1>,3|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.8710	2.130	2	112.8710	4.536	2	112.8710	4.536	2	112.8710	4.536	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	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[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	115.2070	0.000	1	115.2070	0.000	1	115.2070	0.000	1	115.2070	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.8540	0.000	1	112.8540	0.000	1	112.8540	0.000	1	113.9566	0.995	13	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	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[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	115.7580	0.000	1	115.7580	0.000	1	115.7580	0.000	1	113.9566	0.995	13	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CCCH)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CCCH){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	114.2669	0.623	8	114.2669	0.388	8	113.8931	0.744	11	113.9566	0.995	13	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CH3){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	112.7340	0.000	1	112.7340	0.000	1	113.8931	0.744	11	113.9566	0.995	13	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]S[5]O)(CC[6a]HN)(N[5]C[5])(CCCH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NHS)(H)	C[5](C[5]S[5]O)(CC[6a]HN)(N[5]C[5])(CCCH){1|S<2>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]HN){1|C<3>,2|H<1>}	112.4350	0.000	1	112.4350	0.000	1	113.8931	0.744	11	113.9566	0.995	13	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-3:C-4:N[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NP[5]H)(H)	C[5](C[5]O[5]O)(CC[6a]HN)(N[5]C[5])(CH3){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.5200	0.000	1	113.5200	0.000	1	113.8931	0.744	11	113.9566	0.995	13	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)2(H)	C[5](C[5]N[5]O)(CC[6a]2H)(O[5]C[5])(CH3)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)2(H)	C[5](C[5]N[5]O)(CC[6a]2H)(O[5]C[5])(CH3){1|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)(C[6a]C[6a]O){1|Br<1>,1|C<3>,1|H<1>}	115.8480	0.000	1	115.8480	0.000	1	113.9170	7.458	2	113.9170	7.458	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:2:4:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)2(H)	C[5](C[5]N[5]O)(CC[6a]2H)(O[5]C[5])(CH3)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)2(H)	C[5](C[5]N[5]O)(CC[6a]2H)(O[5]C[5])(CH3){1|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|C<4>}	111.9860	0.000	1	111.9860	0.000	1	113.9170	7.458	2	113.9170	7.458	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:3:1:	4:3:3:	C[5]-4:C[5a]-3:C[6a]-3:H-1:	C[5,6a]-3:C-4:N[5]-3:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,6a]N[5]H)(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a]H)(N[5]C[5]H)(H)	C[6a](CC[5a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5,6a]N[5]H)(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a]H)(N[5]C[5]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[6a](CC[5a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.9850	0.000	1	111.9850	0.000	1	111.9850	0.000	1	111.9850	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:3:3:	3:3:4:	C[5]-4:C[6a]-3:N[6]-3:H-1:	C[5,6a]-3:C-4:C[5]-3:C[5]-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[6]C[6]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]N[6]H)(C[5]C[5]2)(C[5]N[5]O)	C[6a](C[6a]C[6a]H)2(CC[5]N[6]H)	C(C[5]C[5,6a]C[5]2)(C[6a]C[6a]2)(N[6]C[6]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[6a]N[6]H)(C[5]C[5]2)(C[5]N[5]O){2|H<1>,2|O<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]N[6]H){1|C<3>,2|H<1>}	114.2470	0.000	1	114.2470	0.000	1	114.2470	0.000	1	114.2470	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	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[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	114.0820	0.000	1	114.0820	0.000	1	113.2173	0.562	3	113.2173	0.562	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.7850	0.051	2	112.7850	0.003	2	113.2173	0.562	3	113.2173	0.562	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5,6a]-3:C[5,6]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.5860	0.849	2	111.5860	0.720	2	111.5860	0.720	2	112.3932	1.254	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[6a]C[5]H)(CC[6a]HN)(H){2|H<1>,5|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	113.2005	0.660	2	113.2005	0.435	2	113.2005	0.435	2	112.3932	1.254	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]2H)(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](N[5]C[6,6]C[5])(C[5]O[5]HH)(CC[6a]2H)(H){1|C<3>,1|C<4>,1|O<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.9035	6.048	2	111.9035	36.577	2	111.9035	36.577	2	111.9035	36.577	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	3:4:4:4:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	N[5]-3:C[5]-4:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]HN)(CC[6a]HO){1|H<1>,1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	111.7550	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NCH)(H)	C[5](C[5]C[5]HH)(N[5]C[5]O)(CC[6a]HN)(H){1|O<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5]-4:S[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CC[6a]2F)(H)	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(S[5]C[5]O)(CC[6a]2F)(H){4|H<1>}	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.3340	2.372	2	112.3340	5.625	2	112.3340	5.625	2	112.3235	1.436	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5,6]-4:C[5,6a]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)2(H)	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]2H)(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5,6a]C[5,6]H)(C[6a]C[6a]2)2(H)	C[5](C[5,6]C[6,6a]C[5,6]C)(C[5,6a]C[5,6a]C[6a])(CC[6a]2H)(H){1|O<2>,2|H<1>,4|C<3>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.2675	0.745	2	112.2675	0.554	2	112.2675	0.554	2	112.3235	1.436	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H){4|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.0570	0.000	1	111.0570	0.000	1	112.3387	1.348	6	112.3235	1.436	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]O)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]C[5]HH)(N[5]C[5]S)(CC[6a]2H)(H){4|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]O)2{1|C<3>,2|H<1>}	114.2760	0.000	1	114.2760	0.000	1	112.3387	1.348	6	112.3235	1.436	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2H)(H){1|O<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.1748	0.642	4	112.1748	0.412	4	112.3387	1.348	6	112.3235	1.436	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	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[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,1|H<1>,1|O<2>}	113.2990	0.000	1	113.2990	0.000	1	113.1837	1.282	3	113.1837	1.282	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	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[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,1|H<1>,1|O<2>}	111.9980	0.000	1	111.9980	0.000	1	113.1837	1.282	3	113.1837	1.282	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.2540	0.000	1	114.2540	0.000	1	113.1837	1.282	3	113.1837	1.282	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:3:4:4:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]2H)(CCHH)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)2(H)	C[5](C[5]O[5]HH)(N[5]C[5]Rh)(CC[6a]2H)(CCHH){1|C<4>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	113.1840	0.578	2	113.1840	0.335	2	113.1840	0.335	2	113.1840	0.335	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	C[5](C[5]N[5]HH)(CC[6a]HN)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(NSS)(H)	C[5](C[5]N[5]HH)(CC[6a]HN)(N[5]C[5])(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	114.9560	0.000	1	114.9560	0.000	1	114.9560	0.000	1	112.8180	9.142	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	C[5](C[5]O[5]CC)(CC[6a]HN)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NCC)(H)	C[5](C[5]O[5]CC)(CC[6a]HN)(O[5]C[5])(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	110.6800	0.000	1	110.6800	0.000	1	110.6800	0.000	1	112.8180	9.142	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5]-4:C-4:S[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H)	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(CC[6a]2F)(S[5]C[5])(H){4|H<1>}	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.7385	0.797	2	111.7385	0.635	2	111.7385	0.635	2	110.7000	6.568	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:H-1:	C[5,5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5,5]N[5,5]C[5]H)(CC[6a]2H)(O[5]C[5])(H)	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(H)	C[5](C[5,5]N[5,5]C[5]H)(CC[6a]2H)(O[5]C[5])(H){1|O<1>,2|C<4>,2|H<1>}	C[6a](CC[6a]C[5]H)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.8675	1.459	2	110.8675	2.128	2	110.8675	2.128	2	110.7000	6.568	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-1:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(O)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]F)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(O)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]F)2{1|C<3>,2|F<1>}	110.0970	3.631	4	110.0970	13.182	4	110.0970	13.182	4	110.7000	6.568	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:H-1:	C[5]-4:C-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CH)	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[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.2210	0.683	2	112.2210	0.467	2	112.2210	0.467	2	113.5013	5.151	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:C[5]-3:H-1:	C-4:C[5]-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]2H)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5](CC[6a]C[5]H)(C[5]C[5]HH)(O[5]N[5])(COO){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]2H){1|C<3>,2|H<1>}	116.0620	0.000	1	116.0620	0.000	1	116.0620	0.000	1	113.5013	5.151	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:H-1:	P[5]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(H)	C[5](P[5]C[6a]C[5]B)(C[5]C[5]HH)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]F)2(CC[5]HN)	C(C[5]C[5]P[5]H)(C[6a]C[6a]2)(NHS)(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>}	C[6a](C[6a]C[6a]F)2(CC[5]HN){1|C<3>,2|F<1>}	113.6165	0.862	2	113.6165	0.743	2	113.6165	0.743	2	113.6165	0.743	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2F)(H)	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2F)(H){4|H<1>}	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.8795	0.735	2	111.8795	0.540	2	111.8795	0.540	2	112.0850	6.044	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:1:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:F-1:	C[5]-4:S[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H)	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(F)	C[5](C[5]C[5]HH)(S[5]C[5]OO)(CC[6a]2F)(H){4|H<1>}	C[6a](CC[6a]C[5]F)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.2905	4.174	2	112.2905	17.423	2	112.2905	17.423	2	112.0850	6.044	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CO)	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[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	112.1835	1.268	2	112.1835	1.607	2	112.1835	1.607	2	112.1835	1.607	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CO)	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[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	109.5900	0.000	1	109.5900	0.000	1	109.5900	0.000	1	109.5900	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:N-2:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CN)	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[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	113.4230	0.000	1	113.4230	0.000	1	113.4230	0.000	1	110.2090	2.632	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:3:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-3:O-2:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CO)	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[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	109.5662	0.437	5	109.5662	0.191	5	109.5662	0.191	5	110.2090	2.632	6	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-3:O-2:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CO)	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[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	108.9125	1.027	8	108.9125	1.056	8	108.9125	1.056	8	108.9125	1.056	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N[5,5]-3:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]N[5,5]C[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5,5]C[5,5]C[5])(C[5]C[5]HH)(CC[6a]2O)(H){1|Se<1>,1|N<2>,1|N<3>,2|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.9360	3.268	2	109.9360	10.681	2	109.9360	10.681	2	111.0519	4.951	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OS)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OS)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H){1|C<4>,1|O<2>,5|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.1110	2.739	2	111.1110	7.504	2	111.4238	4.131	6	111.0519	4.951	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H){1|C<3>,1|C<4>,5|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|C<4>}	111.4160	2.140	2	111.5803	4.286	4	111.4238	4.131	6	111.0519	4.951	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	3:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N[5]-3:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](N[5]C[5]C[6])(C[5]C[5]HH)(CC[6a]2O)(H){1|C<3>,1|C<4>,5|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.7445	2.859	2	111.5803	4.286	4	111.4238	4.131	6	111.0519	4.951	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:2:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5,5])(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5,5])(CC[6a]2O)(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.1502	1.689	27	112.1502	2.851	27	111.9279	1.453	95	111.9279	1.453	95	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:2:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:O[5]-2:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(O[5]C[5,6])(CC[6a]2O)(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.8397	0.951	68	111.8397	0.904	68	111.9279	1.453	95	111.9279	1.453	95	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	3:4:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C-4:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[6a]2O)(H)	C[6a](C[6a]C[6a,6a]O)(CC[6a]C[5]O)(C[6a]C[6a]H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[6a]2O)(H){2|C<4>,2|H<1>}	C[6a](C[6a]C[6a,6a]O)(CC[6a]C[5]O)(C[6a]C[6a]H){1|O<2>,2|C<3>}	111.8233	3.563	4	111.8233	12.693	4	111.8233	12.693	4	111.8233	12.693	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OC)	C[5](C[5]C[5]HH)(N[5]C[5]N)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.4425	2.986	2	110.4425	8.917	2	111.1035	1.817	30	111.1035	1.817	30	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,6a]CH)(N[5]C[5,6a]C)(CC[6a]2O)(H){2|C<3>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.5880	0.209	2	110.5880	0.044	2	111.1035	1.817	30	111.1035	1.817	30	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]CC)(N[5]C[5]H)(CC[6a]2O)(H){1|C<3>,2|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.5675	1.268	2	112.5675	1.607	2	111.1035	1.817	30	111.1035	1.817	30	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.0724	1.160	16	111.0724	1.345	16	111.1035	1.817	30	111.1035	1.817	30	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]P)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]P)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.0145	2.094	2	111.0145	4.384	2	111.1035	1.817	30	111.1035	1.817	30	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6a]2O)(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.1945	1.104	2	110.1945	1.218	2	111.1035	1.817	30	111.1035	1.817	30	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[6a]2O)(H){2|F<1>,2|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|C<4>}	111.5832	1.638	4	111.5832	2.682	4	111.1035	1.817	30	111.1035	1.817	30	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:N-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NMo)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NMo)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.5120	0.409	4	112.5120	0.167	4	112.3930	8.184	6	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:N-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	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)	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2	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>}	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.1550	6.344	2	112.1550	40.248	2	112.3930	8.184	6	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5,5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5,5]C[5,5]O[5]H)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5,5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5,5]C[5,5]O[5]H)(CC[6a]2O)(O[5]C[5])(H){1|C<4>,2|H<1>,2|O<2>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.3600	2.208	2	110.3600	4.873	2	110.3600	4.873	2	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OAl)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OAl)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.9257	0.921	4	110.9257	0.847	4	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OC)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]B[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OC)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]B[5])(H){1|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.7498	1.697	12	111.7498	2.878	12	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,5]HH)(CC[6a]2O)(O[5]N[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5,5]HH)(CC[6a]2O)(O[5]N[5])(H){1|C<3>,2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.8845	3.210	2	110.8845	10.301	2	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(O[5]C[5])(H){1|C<4>,3|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,1|C<4>,1|H<1>}	109.4202	0.640	9	111.0484	3.295	18	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(O[5]C[5])(H){1|C<4>,3|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.6767	0.792	9	111.0484	3.295	18	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]F)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]F)2{1|C<3>,2|F<1>}	111.3708	2.402	12	111.3708	5.767	12	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|C<4>}	111.4423	0.733	7	112.1561	2.410	27	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.4060	1.695	20	112.1561	2.410	27	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]F)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]F)2{1|C<3>,2|F<1>}	112.9006	4.961	12	112.9006	24.610	12	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|C<4>}	112.5172	1.493	22	112.4615	4.730	58	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OP)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.4274	2.523	36	112.4615	4.730	58	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OTi)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(OTi)	C[5](C[5]O[5]CH)(CC[6a]2O)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	112.5435	0.421	4	112.5435	0.177	4	112.0655	5.538	149	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:C-4:S[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]S[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(CC[6a]2O)(S[5]C[5])(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.8525	2.807	2	110.8525	7.876	2	110.8525	7.876	2	112.0411	5.586	159	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]CO)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.0223	1.951	6	111.0223	3.805	6	110.6997	9.124	10	111.0772	7.105	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OH)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.3325	7.154	2	110.3325	51.177	2	110.6997	9.124	10	111.0772	7.105	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	C[5]-4:N[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OSi)	C[5](C[5]C[5]HH)(N[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.0990	3.209	2	110.0990	10.297	2	110.6997	9.124	10	111.0772	7.105	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N[5]-4:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OAl)	C[5](N[5]C[5]AlH)(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OAl)	C[5](N[5]C[5]AlH)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.0662	2.113	4	111.0662	4.467	4	111.3469	6.066	14	111.0772	7.105	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N[5]-4:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OCo)	C[5](N[5]C[5]CoC)(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OCo)	C[5](N[5]C[5]CoC)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.9674	2.760	8	111.9674	7.620	8	111.3469	6.066	14	111.0772	7.105	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:2:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-2:	N[5]-4:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFe)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFe)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.4260	1.158	2	109.4260	1.342	2	111.3469	6.066	14	111.0772	7.105	24	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	3:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:C[5]-3:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]2C[5])(H)	C[6a](CC[6a]C[5]2)(C[6a]C[6a]H)2	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)2(C[5]C[5]2)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]2C[5])(H){2|H<1>,4|C<3>}	C[6a](CC[6a]C[5]2)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.5670	0.348	2	111.5670	0.121	2	111.5670	0.121	2	111.5670	0.121	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:N-3:C-3:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CN)	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[6a](C[6a]C[6a]H)2(CC[5]CN){1|C<3>,2|H<1>}	112.9750	0.000	1	112.9750	0.000	1	112.9750	0.000	1	112.9750	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:C[6a]-3:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]3)(H)	C[6a](CC[6a]2C[5])(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]3)(H){4|H<1>}	C[6a](CC[6a]2C[5])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.2380	2.222	3	109.2380	4.938	3	109.6270	2.923	9	109.6270	2.923	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	4:3:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:C[6a]-3:	C[5]-4:N[5]-3:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC[6a]3)(H)	C[6a](CC[6a]2C[5])(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)3	C[5](C[5]O[5]HH)(N[5]C[5]Ni)(CC[6a]3)(H){1|C<3>}	C[6a](CC[6a]2C[5])(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	109.8215	1.602	6	109.8215	2.565	6	109.6270	2.923	9	109.6270	2.923	9	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NCH)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.1562	0.663	4	111.1562	0.440	4	111.5642	1.675	10	111.5642	1.675	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	4:4:2:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:N-3:	C[5]-4:C-4:O[5]-2:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H)	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)2(NHP)	C[5](C[5]O[5]CH)(CC[6a]2N)(O[5]C[5])(H){2|C<4>}	C[6a](CC[6a]C[5]N)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.8362	1.590	6	111.8362	2.529	6	111.5642	1.675	10	111.5642	1.675	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-3:	N[5]-4:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFeH)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OFeH)	C[5](N[5]C[5]FeC)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	111.2426	2.399	8	111.2426	5.755	8	110.8915	6.714	16	110.8915	6.714	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:3:3:	4:4:4:1:	4:3:3:	C[5]-4:C[6a]-3:C[6a]-3:O-3:	N[5]-4:C[5]-4:C-4:H-1:	C-4:C[6a]-3:C[6a]-3:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OZn2)	C[5](N[5]C[5]ZnH)(C[5]C[5]HH)(CC[6a]2O)(H)	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)2(OZn2)	C[5](N[5]C[5]ZnH)(C[5]C[5]HH)(CC[6a]2O)(H){4|H<1>}	C[6a](CC[6a]C[5]O)(C[6a]C[6a]H)2{1|C<3>,2|H<1>}	110.5404	2.889	8	110.5404	8.349	8	110.8915	6.714	16	110.8915	6.714	16	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:2:4:3:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(COO){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.5710	0.000	1	112.5710	0.000	1	112.5710	0.000	1	112.5710	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:2:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:O[5]-2:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(O[5]C[5,6a])(CC[6a]CH)(CCHH){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Br<1>,1|C<3>,1|H<1>}	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	114.4850	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:N[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]2)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]N[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(N[5]C[5]2)(CC[6a]CH){2|C<4>,3|C<3>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.5720	0.000	1	113.5720	0.000	1	113.5720	0.000	1	113.3296	1.402	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH){4|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.9480	0.000	1	112.9480	0.000	1	113.2690	1.844	4	113.3296	1.402	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH)	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH){1|C<4>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]Br)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	111.9420	0.000	1	111.9420	0.000	1	113.2690	1.844	4	113.3296	1.402	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:N[5a]-3:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]N[5a]C[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5a]C[5a]N[5a])(C[5]N[5]O)(CC[6a]CH){1|C<4>,2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.0930	1.520	2	114.0930	2.311	2	113.2690	1.844	4	113.3296	1.402	5	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]2H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6a]CH)(H){2|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.8985	1.156	2	111.8985	1.337	2	111.8985	1.337	2	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.6195	0.135	2	110.6195	0.018	2	110.5766	0.059	5	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:Cl-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]Cl)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(Cl){1|Cl<1>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.5480	0.325	3	110.5480	0.106	3	110.5766	0.059	5	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(H){2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.0150	0.000	1	111.0150	0.000	1	111.0150	0.000	1	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.1180	0.839	2	112.1180	0.703	2	111.3822	1.535	5	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	109.3640	0.000	1	109.3640	0.000	1	111.3822	1.535	5	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]O)(N[5]C[5,6a]C)(CC[6a]CH)(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9100	0.000	1	111.9100	0.000	1	111.3822	1.535	5	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(N[5]C[5]C)(CC[6a]CH)(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.4010	0.000	1	111.4010	0.000	1	111.3822	1.535	5	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:N-4:H-1:	C[5,6a]-3:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(NH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CC[6a]HN)(H)	C[6a](C[6a]C[6a]H)2(CC[5]HN)	C(C[5]C[5,6a]N[5]H)(C[6a]C[6a]2)(NH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(N[5]S[5]H)(CC[6a]HN)(H){1|H<1>,2|C<3>,2|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]HN){1|C<3>,2|H<1>}	115.7360	1.656	2	115.7360	2.742	2	115.7360	2.742	2	111.7385	3.598	15	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(OH){1|C<4>,1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.4690	0.000	1	111.4690	0.000	1	111.4690	0.000	1	112.3175	0.900	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[6a]-3:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]CH)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[6a]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]CH)(O[5]C[5]){1|O<1>,3|H<1>,4|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.6970	0.000	1	112.6970	0.000	1	112.6970	0.000	1	112.3175	0.900	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(O[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(O[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.6230	0.000	1	111.6230	0.000	1	111.6230	0.000	1	112.3175	0.900	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:S[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]S[5])(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]N[5]O)(CC[6a]CH)(S[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.4810	0.000	1	113.4810	0.000	1	113.4810	0.000	1	112.3175	0.900	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CH3){1|H<1>,1|S<4>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.2990	0.000	1	111.2990	0.000	1	112.8025	1.015	4	112.8025	1.015	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CC[6a]HH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CH)(CC[6a]HH){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.4170	0.000	1	113.4170	0.000	1	112.8025	1.015	4	112.8025	1.015	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]CH)(CH3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]O)(CC[6a]CH)(CH3){1|H<1>,2|C<3>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	113.2470	0.110	2	113.2470	0.012	2	112.8025	1.015	4	112.8025	1.015	4	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|Br<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.3470	0.000	1	110.3630	3.353	3	111.6950	4.297	8	111.6950	4.297	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.2020	0.000	1	110.3630	3.353	3	111.6950	4.297	8	111.6950	4.297	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|Cl<1>,1|C<3>,1|H<1>}	108.5400	0.000	1	110.3630	3.353	3	111.6950	4.297	8	111.6950	4.297	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[6a]C[5])(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[6a]C[5])(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|O<2>,2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	109.6350	0.000	1	109.6350	0.000	1	111.6950	4.297	8	111.6950	4.297	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.9150	0.000	1	113.2090	1.547	4	111.6950	4.297	8	111.6950	4.297	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|S<2>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.6403	1.097	3	113.2090	1.547	4	111.6950	4.297	8	111.6950	4.297	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C-4:N[5]-2:O[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[6a]C[6a]2)(CC[6a]CH)(N[5]C[5])(O[5]C[5])	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH)	C(C[5]C[6a]N[5]O[5])(C[6a]C[6a]2)(CCHH)(H)	C[5](C[6a]C[6a]2)(CC[6a]CH)(N[5]C[5])(O[5]C[5]){1|O<1>,2|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CH){1|Br<1>,1|Cl<1>,1|C<3>}	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	113.7420	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(COO){1|C<4>,3|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.4347	0.544	3	114.4347	0.296	3	114.4347	0.296	3	114.4347	0.296	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]Cl)(C[6a]C[6a]H)(CC[5]CH){1|C<3>,2|H<1>}	111.1390	0.000	1	111.1390	0.000	1	112.2651	2.557	9	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]C[5]O)(CC[6a]CH)(O[5]C[5])(CH3){1|C<3>,1|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.3620	0.000	1	113.3620	0.000	1	112.2651	2.557	9	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(O[5]C[5])(CCHH){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	110.3365	0.863	2	110.3365	0.745	2	112.2651	2.557	9	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CH){1|H<1>,2|C<3>}	114.3030	0.000	1	114.3030	0.000	1	112.2651	2.557	9	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|C<4>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.0720	0.000	1	112.8653	2.280	3	112.2651	2.557	9	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.2620	1.541	2	112.8653	2.280	3	112.2651	2.557	9	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHS)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]C)(C[6a]C[6a]2)(CHHS)(H)	C[5](C[5]C[5]H)(CC[6a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.3130	0.000	1	112.3130	0.000	1	112.2651	2.557	9	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:2:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:S[5]-2:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]S[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]N[5]O)(CC[6a]CH)(S[5]C[5])(CH3){1|C<3>,1|S<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.5300	0.000	1	113.5300	0.000	1	113.5300	0.000	1	112.3916	2.432	10	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:3:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[6a]C[5]2)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]O)(CC[6a]CH){2|C<3>,6|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	116.1610	0.000	1	116.1610	0.000	1	116.1610	0.000	1	116.1610	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[6a]CH)(H){2|C<3>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.0880	0.000	1	112.0880	0.000	1	109.6700	11.693	2	109.6700	11.693	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](N[5]C[6a]C[5])(C[5]N[5]HH)(CC[6a]CH)(H){1|O<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	107.2520	0.000	1	107.2520	0.000	1	109.6700	11.693	2	109.6700	11.693	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:4:2:	2:2:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6a]-3:C[5]-4:C-4:O-2:	N[6a]-2:N[6a]-2:C-4:	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH)	C[6a](N[6a]C[6a])2(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(C[6a]N[6a]2)(CCHH)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CC[6a]CH)(OH){2|C<3>,3|H<1>}	C[6a](N[6a]C[6a])2(CC[5]CH){1|C<3>,2|H<1>}	111.0710	0.000	1	111.0710	0.000	1	111.0710	0.000	1	111.0710	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]O[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.0145	0.657	2	112.0145	0.432	2	111.2110	2.153	3	111.2110	2.153	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	3:4:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-3:C-4:C-4:N[5]-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5])	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5]S[5]O)(CC[6a]CH)(CC[6a]HH)(N[5]C[5]){1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	109.6040	0.000	1	109.6040	0.000	1	111.2110	2.153	3	111.2110	2.153	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCCH)(H)	C[5](C[5]C[5,6]HH)(O[5]C[5,6])(CC[6a]CH)(H){1|C<3>,1|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	113.2570	0.000	1	113.2570	0.000	1	113.1170	0.039	2	113.1170	0.039	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:2:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]Si[5])(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HO)(O[5]Si[5])(CC[6a]CH)(H){1|C<3>,1|H<1>,2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.9770	0.000	1	112.9770	0.000	1	113.1170	0.039	2	113.1170	0.039	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:F-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]CF)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CF)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[6a]CF)(H){1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CF){1|C<3>,2|H<1>}	110.4710	0.000	1	110.4710	0.000	1	110.4710	0.000	1	113.0077	4.863	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CH)(H){1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.2760	0.272	2	114.2760	0.074	2	114.2760	0.074	2	113.0077	4.863	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:3:4:2:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:Se-2:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a])	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]2Se)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[6a]CH)(SeC[6a]){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.6860	1.042	3	112.6860	1.085	3	112.6860	1.085	3	112.6860	1.085	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:F-1:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]N[5]HH)(CC[6a]CF)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CF)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(F)	C[5](C[5]N[5]HH)(CC[6a]CF)(N[5]C[5])(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CF){1|C<3>,2|H<1>}	110.4920	0.051	2	110.4920	0.003	2	110.4920	0.003	2	111.8388	8.332	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CCHO)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.4610	0.000	1	112.4610	0.000	1	112.0350	12.893	5	111.8388	8.332	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(O[5]C[5])(H){1|C<3>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.4890	0.000	1	111.4890	0.000	1	112.0350	12.893	5	111.8388	8.332	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]HO)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5]C[5]HO)(CC[6a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	112.7510	0.000	1	112.7510	0.000	1	112.0350	12.893	5	111.8388	8.332	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CC[5]CH)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CHHO)(H)	C[5](C[5]N[5]CH)(CC[6a]CH)(O[5]C[5])(H){1|O<1>,1|S<4>}	C[6a](C[6a]C[6a]N)(C[6a]C[6a]O)(CC[5]CH){1|C<3>,2|H<1>}	111.7370	7.099	2	111.7370	50.401	2	112.0350	12.893	5	111.8388	8.332	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:N-4:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]AlH)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HN)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(NC[6a]AlH)(H)	C[5](C[5]C[5]HH)(CC[6a]HN)(O[5]C[5])(H){4|H<1>}	C[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]HN){1|C<3>,2|C<4>}	113.5510	0.000	1	113.5510	0.000	1	113.5510	0.000	1	111.8388	8.332	8	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:2:3:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5]-4:C-4:N[5]-2:C-3:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5]N[5]C)(C[6a]C[6a]2)(CC[5a]HH)(H)	C[5](C[5]C[5]HH)(CC[6a]CH)(N[5]C[5])(COO){1|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	111.4810	0.000	1	111.4810	0.000	1	111.4810	0.000	1	111.4810	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CCHH)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HH)(CC[6a]CH)(H){2|C<4>,5|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	107.2740	0.000	1	107.2740	0.000	1	112.1470	18.436	3	112.1470	18.436	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[6a]C[6a]2)(CHHN)(H)	C[5](C[5,6]C[5,6]N[6]H)(C[5]C[5]HH)(CC[6a]CH)(H){1|C<3>,1|C<4>,4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CH){1|C<3>,2|H<1>}	114.5835	1.119	2	114.5835	1.253	2	112.1470	18.436	3	112.1470	18.436	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:2:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:P-4:O-2:	C[5]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(PO3)(OH)	C[5](C[5]C[5]H)(CC[6a]OP)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]OP)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(PO3)(OH)	C[5](C[5]C[5]H)(CC[6a]OP)(O[5]C[5])(H){1|H<1>,1|O<1>}	C[6a](C[6a]C[6a]H)2(CC[5]OP){1|C<3>,2|H<1>}	114.8100	0.000	1	114.8100	0.000	1	114.8100	0.000	1	114.8100	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:2:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CBrHH)(OH)	C[5](C[5]N[5]HH)(N[5]C[5]O)(CC[6a]CO)(H){1|O<1>,1|O<2>}	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	113.3360	0.000	1	113.3360	0.000	1	112.3610	1.901	2	112.3610	1.901	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:2:	4:3:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:N[5]-3:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CCFF)(OH)	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[6a]CO)(H){4|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	111.3860	0.000	1	111.3860	0.000	1	112.3610	1.901	2	112.3610	1.901	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:2:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:C-4:N[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]N[5]HH)(CC[6a]CO)(N[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]N[5]HH)(CC[6a]CO)(N[5]C[5])(H){2|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	110.9400	0.000	1	110.9400	0.000	1	110.9400	0.000	1	112.3100	1.408	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:2:	4:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:O-2:	C[5]-4:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]CO)	C(C[5]C[5]O[5]H)(C[6a]C[6a]2)(CH3)(OH)	C[5](C[5]O[5]CH)(CC[6a]CO)(O[5]C[5])(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]CO){1|C<3>,2|H<1>}	112.9950	0.035	2	112.9950	0.001	2	112.9950	0.001	2	112.3100	1.408	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:3:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CC)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]O)(CC[5]CC){1|C<3>,2|H<1>}	108.9820	0.000	1	108.9820	0.000	1	110.4080	1.525	3	110.4080	1.525	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:3:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CC)	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[6a](C[6a]C[6a]H)(C[6a]C[6a]N)(CC[5]CC){1|C<3>,2|H<1>}	111.1210	0.000	2	111.1210	0.000	2	110.4080	1.525	3	110.4080	1.525	3	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:3:	3:4:2:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-3:	C[5,6a]-3:C-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	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[6a](C[6a]C[6a]H)2(CC[5]CC)	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[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	112.2680	0.000	1	112.2680	0.000	1	112.2680	0.000	1	112.2680	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:4:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3)	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a,6a]H)(C[6a]C[6a]H)(CC[5]CC){1|H<1>,2|C<3>}	112.0650	0.000	1	112.0650	0.000	1	111.3625	0.987	2	111.3625	0.987	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:4:	3:3:4:4:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3)	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5,6a]C[5]C)(C[6a]C[6a]2)(CHHN)(CH3)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6a]CC)(CH3){1|H<1>,3|C<3>}	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	110.6600	0.000	1	110.6600	0.000	1	111.3625	0.987	2	111.3625	0.987	2	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:3:4:4:	3:4:4:1:	3:3:4:	C[5]-4:C[6a]-3:C-4:C-4:	C[5,6a]-3:C[5]-4:C-4:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H)	C[6a](C[6a]C[6a]H)2(CC[5]CC)	C(C[5]C[5,6a]C[5]H)(C[6a]C[6a]2)(CH3)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HN)(CC[6a]CC)(H){1|C<4>,2|C<3>,2|H<1>}	C[6a](C[6a]C[6a]H)2(CC[5]CC){1|C<3>,2|H<1>}	106.5040	0.000	1	106.5040	0.000	1	106.5040	0.000	1	106.5040	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	643	0:SP3_SP2_SP3	C	C[5]	C[6a]	4:4:3:2:	4:4:2:1:	3:3:4:	C[5]-4:C[6]-4:C[6a]-3:O-2:	C-4:C[5]-4:O[5]-2:H-1:	C[6a]-3:C[6a]-3:C-4:	C(C[5]C[5]O[5]H)(C[6]C[6]2Pd)(C[6a]C[6a]2)(OP)	C[5](CC[6a]C[6]O)(C[5]O[5]CH)(O[5]C[5])(H)	C[6a](C[6a]C[6a]H)2(CC[5]C[6]O)	C(C[5]C[5]O[5]H)(C[6]C[6]2Pd)(C[6a]C[6a]2)(OP)	C[5](CC[6a]C[6]O)(C[5]O[5]CH)(O[5]C[5])(H){2|C<4>}	C[6a](C[6a]C[6a]H)2(CC[5]C[6]O){1|C<3>,2|C<4>}	107.9450	0.000	1	107.9450	0.000	1	107.9450	0.000	1	107.9450	0.000	1	112.9430	5.113	1512	113.0391	5.334	1587
490	474	727	0:SP3_SP2_SP3	C	C[5,5]	C[5a]	4:3:1:1:	3:3:4:2:	3:2:4:	C[5,5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:N[5,5]-3:C-4:O[5]-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5,5]C[5,6a]N[5,5]O[5])(C[5a]C[5a]O[5a])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(CC[5a]HH)(O[5]C[5])	C[5a](C[5a]C[5a]C[6])(O[5a]N[5a])(CC[5,5]HH)	C(C[5,5]C[5,6a]N[5,5]O[5])(C[5a]C[5a]O[5a])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(N[5,5]C[5]2)(CC[5a]HH)(O[5]C[5]){1|O<1>,2|C<3>,5|H<1>}	C[5a](C[5a]C[5a]C[6])(O[5a]N[5a])(CC[5,5]HH){1|C<3>,1|C<4>,2|O<2>}	114.6210	0.000	1	114.6210	0.000	1	114.6210	0.000	1	114.6210	0.000	1	114.9530	0.220	2	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5,5]	C[5a]	4:3:1:1:	3:4:3:4:	3:2:4:	C[5,5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C[5]-3:C-4:	C[5a]-3:O[5a]-2:C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[5a]C[5a]O[5a])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(CC[5a]HH)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5,5]HH)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[5a]C[5a]O[5a])(H)2	C[5,5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]O)(C[5]C[5,6a]O)(CC[5a]HH){1|H<1>,4|C<3>}	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5,5]HH){1|C<4>}	115.2850	0.000	1	115.2850	0.000	1	115.2850	0.000	1	115.2850	0.000	1	114.9530	0.220	2	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5,6]	C[5a]	4:3:2:1:	4:4:4:1:	3:2:4:	C[5,6]-4:C[5a]-3:O-2:H-1:	C[5,5,6]-4:C[5,6]-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[5a]HO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5,6](C[5,5,6]C[5,5]C[5,6]H)(C[5,6]C[5,5,6]HO)(CC[5a]HO)(H){2|H<1>,4|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO){2|H<1>}	113.6170	0.000	1	113.6170	0.000	1	113.6170	0.000	1	113.6170	0.000	1	113.6170	0.000	1	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	3:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-3:N[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]N[5]O)(N[5]C[5]C)(CC[5a]HH)(H){1|C<4>,1|S<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]HH){2|C<3>,2|H<1>}	113.0090	0.000	1	113.0090	0.000	1	113.0090	0.000	1	113.0090	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	3:3:4:4:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(CHHO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(CHHO){1|Cl<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	113.7780	0.000	1	113.7780	0.000	1	113.7780	0.000	1	113.7780	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	3:4:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	N[5]-3:C[5]-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](N[5]C[5,5]H)(C[5]C[5]HN)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](N[5]C[5,5]H)(C[5]C[5]HN)(CC[5a]HH)(H){1|H<1>,3|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	112.6260	0.000	1	112.6260	0.000	1	112.6260	0.000	1	112.6260	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:2:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HH)(O[5]N[5,5])(CC[5a]HH)(H){1|C<3>,1|C<4>,1|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	113.7270	0.000	1	113.7270	0.000	1	113.7270	0.000	1	113.7270	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H){1|C<3>,1|H<1>,1|O<1>,3|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	113.5535	1.879	4	114.0420	2.146	7	114.0420	2.146	7	113.7134	2.373	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5,6]-4:N[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5](C[5,6]C[5,6]C[6]H)(N[5]C[5]H)(CC[5a]HH)(H){1|H<1>,1|O<1>,2|C<3>,2|C<4>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	114.6933	0.175	3	114.0420	2.146	7	114.0420	2.146	7	113.7134	2.373	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5a]HH)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH)	C(C[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5](C[5]N[5]HH)(C[5]C[5]C)(CC[5a]HH)(H){1|S<4>,2|H<1>}	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH){1|N<2>,3|C<3>}	113.1480	0.000	1	113.1480	0.000	1	113.1480	0.000	1	113.7134	2.373	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(H){1|C<3>,1|O<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|Br<1>,1|S<4>,2|C<3>}	114.7550	0.000	1	114.7550	0.000	1	113.1350	4.386	3	113.7134	2.373	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HO)(N[5]C[5]C)(CC[5a]HH)(H){1|C<4>,3|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|H<1>,1|O<2>,2|C<3>}	110.7700	0.000	1	110.7700	0.000	1	113.1350	4.386	3	113.7134	2.373	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]O[5]HH)(N[5]C[5]H)(CC[5a]HH)(H){1|S<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	113.8800	0.000	1	113.8800	0.000	1	113.1350	4.386	3	113.7134	2.373	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:3:	3:2:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[5a]-3:N[5a]-2:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH)	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	C[5](C[5]C[5]HH)(C[5]O[5]O)(CC[5a]HH)(COO){1|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	112.8330	0.000	1	112.8330	0.000	1	112.8330	0.000	1	112.8330	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[5,6]HH)(N[5]C[5,6]H)(CC[5a]HH)(COO){1|C<3>,1|C<4>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	114.2230	0.000	1	114.2230	0.000	1	112.7963	0.951	4	114.8184	7.085	7	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]C[6a]C[5]H)(N[5]C[5]H)(CC[5a]HH)(COO){1|C<4>,1|N<3>,2|C<3>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	112.3207	0.262	3	112.3207	0.069	3	112.7963	0.951	4	114.8184	7.085	7	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NCH){1|O<1>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	117.9420	0.629	2	117.9420	0.396	2	117.5147	0.746	3	114.8184	7.085	7	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:3:4:3:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:N-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]HH)(NHH){1|O<1>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	116.6600	0.000	1	116.6600	0.000	1	117.5147	0.746	3	114.8184	7.085	7	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CC[5a]HH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5]HH)	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	C[5](C[5]C[5]FF)(C[5]N[5]HH)(CC[5a]HH)(H){1|C<3>,1|O<1>}	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5]HH){2|C<3>}	116.4950	0.000	1	116.4950	0.000	1	116.4950	0.000	1	116.4950	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	4:4:4:1:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CC[5a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]CH)(CC[5a]HH)(H){4|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	112.8030	0.000	1	112.8030	0.000	1	112.8030	0.000	1	112.8030	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:1:1:	5:2:3:4:	3:3:4:	C[5a]-3:C[5]-4:H-1:H-1:	P[3]-5:O[5]-2:C[5]-3:C-4:	N[5a,6]-3:C[5a]-3:C-4:	C(C[5a]N[5a,6]C[5a])(C[5]C[5]O[5]P[3])(H)2	C[5](P[3]H[3]O[3]OO)(O[5]B[5,5])(C[5]O[5]O)(CC[5a]HH)	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5]HH)	C(C[5a]N[5a,6]C[5a])(C[5]C[5]O[5]P[3])(H)2	C[5](P[3]H[3]O[3]OO)(O[5]B[5,5])(C[5]O[5]O)(CC[5a]HH){2|O<2>}	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	110.3800	0.000	1	110.3800	0.000	1	110.3800	0.000	1	110.3800	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:2:1:	3:3:4:4:	3:2:4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5]-3:N[5]-3:C-4:C-4:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[5a]HO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	C[5](C[5]O[5]O)(N[5]C[5]C)(CC[5a]HO)(CH3){2|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){2|H<1>}	113.0060	0.000	1	113.0060	0.000	1	113.0060	0.000	1	113.0060	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:2:1:	3:4:2:1:	3:2:4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]N)(CC[5a]HO)(O[5]C[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	C[5](C[5]C[5]N)(CC[5a]HO)(O[5]C[5])(H){1|Cl<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){1|Cl<1>,1|H<1>}	111.5660	3.165	2	111.5660	10.017	2	111.5660	10.017	2	112.6623	5.057	4	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:2:1:	3:4:2:1:	3:2:4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5]-3:C-4:S[5]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	C[5](C[5]N[5]O)(CC[5a]HO)(S[5]C[5])(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO)	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	C[5](C[5]N[5]O)(CC[5a]HO)(S[5]C[5])(H){1|C<4>,1|O<1>}	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO){1|Br<1>}	113.7585	0.588	2	113.7585	0.345	2	113.7585	0.345	2	112.6623	5.057	4	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:2:1:	4:3:4:4:	3:2:4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]HO)(CH3)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]HO)(CH3){1|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){2|H<1>}	113.4200	0.000	1	113.4200	0.000	1	113.4200	0.000	1	113.4200	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:2:1:	4:3:4:4:	3:3:4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5]-4:C[5]-3:C-4:C-4:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5,5]HO)(C[5]C[5]C)(CC[5a]HO)(CH3)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO)	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	C[5](C[5]C[5,5]HO)(C[5]C[5]C)(CC[5a]HO)(CH3){1|C<3>,1|C<4>,1|O<2>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO){1|H<1>}	115.2097	0.875	3	115.2097	0.766	3	115.2097	0.766	3	115.2097	0.766	3	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:2:1:	4:4:2:1:	3:3:4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]N[5]HH)(CC[5a]HO)(N[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HO)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	C[5](C[5]N[5]HH)(CC[5a]HO)(N[5]C[5])(H){2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HO){1|H<1>,1|S<4>,2|C<3>}	108.9090	0.000	1	108.9090	0.000	1	108.9090	0.000	1	108.9090	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	3:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|C<4>,1|H<1>,2|C<3>}	113.9720	0.000	1	113.9720	0.000	1	113.9720	0.000	1	113.9720	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	3:3:4:4:	3:3:4:	C[5a]-3:C[5]-4:C-3:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5a,6a]-3:C[5a]-3:C-4:	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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	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[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|H<1>,3|C<3>}	112.6170	0.031	2	112.6170	0.001	2	112.6170	0.001	2	112.6170	0.001	2	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	3:4:2:4:	3:2:4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	C[5](C[5]C[5]H)(CC[5a]HN)(O[5]C[5])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	C[5](C[5]C[5]H)(CC[5a]HN)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN){2|H<1>}	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	114.9500	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	3:4:4:1:	3:3:4:	C[5a]-3:C[5]-4:N-3:H-1:	N[5]-3:C[5]-4:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5a]HN)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	C[5](N[5]C[6a]C[5])(C[5]C[5]HH)(CC[5a]HN)(H){1|C<3>,1|N<2>,4|H<1>}	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN){2|C<3>,2|H<1>}	109.7900	0.000	1	109.7900	0.000	1	109.7900	0.000	1	109.7900	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	4:3:2:4:	3:2:4:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-3:O[5]-2:C-4:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]H)(O[5]C[5])(CH3)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C[5]H)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]H)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C[5]H){2|C<3>}	112.4280	0.000	1	112.4280	0.000	1	112.4280	0.000	1	112.4280	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[5a]HN)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	C[5](C[5]S[5]HH)(N[5]C[5]C)(CC[5a]HN)(H){2|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	114.7210	0.000	1	114.7210	0.000	1	114.7210	0.000	1	114.7210	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	4:4:2:1:	3:2:4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]C[5]O[5]H)(CC[5a]HN)(O[5]C[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]C[5]O[5]H)(CC[5a]HN)(O[5]C[5])(H){1|H<1>,1|O<2>,3|C<4>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN){2|H<1>}	110.8570	0.000	1	110.8570	0.000	1	110.8570	0.000	1	110.8570	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	4:4:2:1:	3:3:4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]O[5]HH)(CC[5a]HN)(O[5]C[5])(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5](C[5]O[5]HH)(CC[5a]HN)(O[5]C[5])(H){2|C<4>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	112.1500	0.000	1	112.1500	0.000	1	112.1500	0.000	1	112.1500	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:1:	4:4:2:1:	3:4:3:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C-4:C[5]-4:O[5]-2:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]HH)(O[5]C[5])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5](CC[5a]C[6a]H)(C[5]C[5]HH)(O[5]C[5])(H){2|C<4>,2|H<1>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H){1|C<4>,1|O<2>,2|C<3>}	111.5320	0.000	1	111.5320	0.000	1	111.5320	0.000	1	111.5320	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:3:2:	3:4:2:1:	3:2:4:	C[5a]-3:C[5]-4:C-3:O-2:	C[5]-3:C-4:O[5]-2:H-1:	C[5a]-3:S[5a]-2:C-4:	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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO)	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[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO){2|H<1>}	108.5320	0.000	1	108.5320	0.000	1	108.5320	0.000	1	108.5320	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:1:	2:2:4:1:	2:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	S[5]-2:S[5]-2:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[5](S[5]C[5,6a])2(CC[5a]CH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH)	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[5](S[5]C[5,6a])2(CC[5a]CH)(H){2|C<3>}	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH){2|C<3>}	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	112.5020	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:1:	3:4:2:1:	3:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-3:C-4:O[5]-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(H){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){1|C<3>,1|H<1>}	109.8580	0.000	1	109.8580	0.000	1	109.8580	0.000	1	109.8580	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:1:	3:4:2:4:	3:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-3:C-4:O[5]-2:C-4:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(CH3)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C[5](C[5]C[5]H)(CC[5a]CH)(O[5]C[5])(CH3){1|H<1>,1|O<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	113.5410	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:1:	4:3:4:2:	3:2:4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:N-2:	C[5a]-3:S[5a]-2:C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH)(NN)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C[5](C[5]C[5,6a]HH)(C[5]C[5,6a]O)(CC[5a]CH)(NN){2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	114.1200	0.000	1	114.1200	0.000	1	114.1200	0.000	1	114.1200	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH)	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5,5]HH)(C[5]N[5,5]O)(CC[5a]CH)(COO){1|H<1>,2|C<4>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH){1|H<1>}	113.2310	0.000	1	113.2310	0.000	1	113.5615	0.218	2	113.5615	0.218	2	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:1:	4:3:4:3:	3:3:4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5]-4:C[5]-3:C-4:C-3:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH)	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[5a]CH)(COO){1|C<4>,2|H<1>}	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH){1|H<1>}	113.8920	0.000	1	113.8920	0.000	1	113.5615	0.218	2	113.5615	0.218	2	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:4:	3:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-3:C[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(CH3)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CC[5a]CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CC)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2H)(CH3)2	C[5](C[5]C[5]H)(C[5]C[5]O)(CC[5a]CC)(H){1|C<2>,2|C<3>}	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CC){2|C<3>,2|C<4>}	112.4655	0.275	2	112.4655	0.076	2	112.4655	0.076	2	110.1412	8.370	5	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:4:	3:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	N[5]-3:C[5]-3:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](N[5]C[5]Al)(C[5]C[5]H)(CC[5a]CC)(H)	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](N[5]C[5]Al)(C[5]C[5]H)(CC[5a]CC)(H){1|C<4>,1|H<1>}	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	108.5917	2.775	3	108.5917	7.699	3	108.5917	7.699	3	110.1412	8.370	5	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:4:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	113.0080	3.208	4	112.3106	10.152	5	112.4155	5.775	11	112.4155	5.775	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:4:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CC[5a]CC)(H){4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){2|H<1>}	109.5210	0.000	1	112.3106	10.152	5	112.4155	5.775	11	112.4155	5.775	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:4:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H){1|C<4>,3|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){1|C<4>,1|H<1>}	112.9695	2.192	4	112.5028	3.407	6	112.4155	5.775	11	112.4155	5.775	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	3:4:4:4:	4:3:4:1:	3:3:4:	C[5a]-3:C[5]-4:C-4:C-4:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(CH3)2	C[5](C[5]C[5]HH)(N[5]C[5]H)(CC[5a]CC)(H){4|H<1>}	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]CC){2|H<1>}	111.5695	0.088	2	112.5028	3.407	6	112.4155	5.775	11	112.4155	5.775	11	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:3:4:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5a]-3:C[5]-3:C-4:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CC[5a]HH)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5a]C[5a,6a]C[5a])(C[5]N[5]O)(CC[5a]HH){1|C<4>,1|N<3>,2|H<1>,4|C<3>}	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HH){1|C<4>,1|H<1>}	115.4230	0.000	1	115.4230	0.000	1	115.4230	0.000	1	115.4230	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:4:1:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:F-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[5,6a]C[5]F)(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(F)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]F)(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(F){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	113.3410	0.000	1	113.3410	0.000	1	113.3410	0.000	1	114.3595	2.075	2	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:4:1:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[5,6a]C[5]H)(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]H)(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(H){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	115.3780	0.000	1	115.3780	0.000	1	115.3780	0.000	1	114.3595	2.075	2	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:4:2:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(OH)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(OH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	114.9810	2.216	2	114.9810	4.911	2	114.9810	4.911	2	114.4337	3.354	3	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:4:2:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:S-2:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[5,6a]C[5]S)(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(SC[6a])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]S)(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(SC[6a]){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	113.3390	0.000	1	113.3390	0.000	1	113.3390	0.000	1	114.4337	3.354	3	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:4:3:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	111.7640	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:4:4:	2:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	N[5a]-2:O[5a]-2:C-4:	C(C[5]C[5,6a]C[5]C)(C[5a]N[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[5a]N[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)2{1|H<1>,3|C<3>}	C[5a](N[5a]C[5a])(O[5a]N[5a])(CC[5]HH){1|C<3>}	113.8725	1.233	4	113.8725	1.521	4	113.8725	1.521	4	113.8725	1.521	4	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:3:4:4:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:C-4:	C[5a]-3:N[5a]-2:C-4:	C(C[5]C[5,6a]C[5]C)(C[5a]C[5a]N[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(CCHH)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[5a]C[5a]N[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]HH)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	116.3700	0.000	1	116.3700	0.000	1	116.3700	0.000	1	116.3700	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:4:3:4:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[6]-4:C[5]-3:C-4:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[5,6a]C[5]C[6])(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]C[6]C)(C[5]N[5]O)(CC[5a]HH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]C[6])(C[5a]C[5a]S[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[6]C[6,6a]C[6]C)(C[5]N[5]O)(CC[5a]HH){1|O<1>,2|H<1>,5|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:1:1:	3:4:4:1:	3:2:4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5,6a]-3:C[5,5]-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(CC[5a]HH)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]O[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,5]C[5,6a]O[5]2)(CC[5a]HH)(H){1|H<1>,5|C<3>}	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	113.0230	0.000	1	113.0230	0.000	1	113.0230	0.000	1	113.0230	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:3:1:	3:4:3:1:	4:3:2:	C[5]-4:C[5a]-3:C[6a]-3:H-1:	C[5,6a]-3:C-4:N[5]-3:H-1:	C-4:C[5a]-3:O[5a]-2:	C(C[5]C[5,6a]N[5]H)(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a]H)(N[5]C[5]H)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	C(C[5]C[5,6a]N[5]H)(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5](C[5,6a]C[5,6a]C[6a])(CC[5a]C[6a]H)(N[5]C[5]H)(H){1|H<1>,1|O<1>,2|C<3>}	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:3:1:	4:4:2:1:	3:2:4:	C[5]-4:C[5a]-3:C-3:H-1:	C[5,5]-4:C-4:O[5]-2:H-1:	C[5a]-3:O[5a]-2:C-4:	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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	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[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){2|C<4>}	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	112.9650	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:4:1:	3:3:4:2:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH)	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(OH){2|C<3>,2|H<1>}	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH){1|C<4>}	110.2180	0.000	1	110.2180	0.000	1	110.2180	0.000	1	111.5610	3.607	2	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:4:1:	3:3:4:2:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C[6a]-3:C[5]-3:C-4:O[5]-2:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[5a]CH)(O[5]C[5])	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C[5](C[6a]C[6a]2)(C[5]C[5]H)(CC[5a]CH)(O[5]C[5]){1|O<1>,2|C<3>,3|H<1>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	112.9040	0.000	1	112.9040	0.000	1	112.9040	0.000	1	111.5610	3.607	2	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:4:1:	3:3:4:3:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[5a]-3:S[5a]-2:C-4:	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[5a]CH)(NCH){1|C<4>,1|H<1>,2|C<3>}	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	111.7130	0.000	1	111.7130	0.000	1	111.7130	0.000	1	111.7130	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	727	0:SP3_SP2_SP3	C	C[5]	C[5a]	4:3:4:1:	4:4:4:1:	3:2:4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[5a]CH)(H){2|C<4>,5|H<1>}	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[5]CH){1|C<4>}	111.1200	0.000	1	111.1200	0.000	1	111.1200	0.000	1	111.1200	0.000	1	112.9949	4.933	89	113.0442	4.859	92
490	474	762	0:SP3_SP2_SP3	C	C[5,6]	C[6]	4:3:1:1:	3:4:4:4:	4:4:3:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6]-3:C[5]-4:C[6]-4:C-4:	C[3,6]-4:C-4:C[6]-3:	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[3,6]C[6])(H)2	C[5,6](C[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CC[6]HH)	C[6](C[3,6]C[3]C[6]O[3])(CC[5,6]HH)(C[6]C[6]H)	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[3,6]C[6])(H)2	C[5,6](C[5,6]C[6]O[5])(C[5]C[5]HH)(C[6]C[6]HH)(CC[6]HH){1|C<3>,2|C<4>,3|H<1>}	C[6](C[3,6]C[3]C[6]O[3])(CC[5,6]HH)(C[6]C[6]H){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	118.1690	0.000	1	118.1690	0.000	1	118.1690	0.000	1	118.1690	0.000	1	115.8286	7.304	5	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5,6]	C[6]	4:3:1:1:	4:4:2:4:	4:3:3:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:C[6]-3:C[6]-3:	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH)	C[6](CC[5,6]HH)(C[6]C[6]C)(C[6]C[6]O)	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH){1|O<1>,2|C<4>,2|H<1>}	C[6](CC[5,6]HH)(C[6]C[6]C)(C[6]C[6]O){1|C<3>,1|O<1>,1|O<2>}	115.6700	3.963	2	114.8113	10.063	3	114.8113	10.063	3	114.8113	10.063	3	115.8286	7.304	5	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5,6]	C[6]	4:3:1:1:	4:4:2:4:	4:3:3:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:C[6]-3:C[6]-3:	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH)	C[6](CC[5,6]HH)(C[6]C[6]C)(C[6]C[6]O)	C(C[5,6]C[5,6]C[6]O[5])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5,6]CH)(C[6]C[6]HH)(O[5]C[5])(CC[6]HH){2|C<4>,4|H<1>}	C[6](CC[5,6]HH)(C[6]C[6]C)(C[6]C[6]O){1|C<3>,1|O<1>,1|O<2>}	113.0940	0.000	1	114.8113	10.063	3	114.8113	10.063	3	114.8113	10.063	3	115.8286	7.304	5	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5,6]	C[6]	4:3:1:1:	4:4:4:4:	4:4:3:	C[5,6]-4:C[6]-3:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C[6]-4:C-4:C[6]-3:	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CC[6]HH)	C[6](C[6]N[6]HH)(CC[5,6]HH)(C[6]C[6]H)	C(C[5,6]C[5,6]C[5]C[6])(C[6]C[6]2)(H)2	C[5,6](C[5,6]C[5]C[6]H)(C[5]C[5]HH)(C[6]C[6]HO)(CC[6]HH){1|C<4>,1|O<1>,6|H<1>}	C[6](C[6]N[6]HH)(CC[5,6]HH)(C[6]C[6]H){1|C<4>,1|S<4>,2|H<1>}	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	116.5400	0.000	1	115.8286	7.304	5	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	3:4:1:1:	2:2:4:4:	4:3:4:	C[6]-3:C[5]-4:H-1:H-1:	O[5]-2:O[5]-2:C-4:C-4:	C[6,6]-4:C[6]-3:C-4:	C(C[6]C[6,6]C[6])(C[5]O[5]2C)(H)2	C[5](O[5]C[5])2(CC[6]HH)(CH3)	C[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]O)(CC[5]HH)	C(C[6]C[6,6]C[6])(C[5]O[5]2C)(H)2	C[5](O[5]C[5])2(CC[6]HH)(CH3){4|H<1>}	C[6](C[6,6]C[6,6,6a]C[6,6]H)(C[6]C[6]O)(CC[5]HH){1|H<1>,1|O<1>,4|C<3>}	115.3700	0.482	2	115.3700	0.233	2	115.3700	0.233	2	115.3700	0.233	2	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	3:4:1:1:	4:2:4:1:	3:3:4:	C[6]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5,6]-3:C[6]-3:C-4:	C(C[6]C[5,6]C[6])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[6]HH)(H)	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6,6]O)(CC[5]HH)	C(C[6]C[5,6]C[6])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]CC)(O[5]C[5])(CC[6]HH)(H){1|H<1>,3|C<4>}	C[6](C[5,6]C[5,6,6]O[5])(C[6]C[6,6]O)(CC[5]HH){2|C<3>,4|C<4>}	111.2870	1.515	2	111.2870	2.294	2	111.2870	2.294	2	111.2870	2.294	2	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:1:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C(C[5]C[5,6a]2H)(C[6]C[6]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CC[6]HH)(H)	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[5]HH)	C(C[5]C[5,6a]2H)(C[6]C[6]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CC[6]HH)(H){1|H<1>,5|C<3>}	C[6](C[6]C[6]H)(C[6]N[6]H)(CC[5]HH){1|Re<6>,1|C<3>,1|H<1>}	113.2330	0.000	1	113.2330	0.000	1	113.2330	0.000	1	113.2330	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:1:1:	3:3:4:3:	3:2:4:	C[5]-4:C[6]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:N-3:	C[6]-3:O[6]-2:C-4:	C(C[5]C[5,6a]C[5]N)(C[6]C[6]O[6])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS)	C[6](C[6]C[6]H)(O[6]C[6])(CC[5]HH)	C(C[5]C[5,6a]C[5]N)(C[6]C[6]O[6])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CC[6]HH)(NHS){1|Br<1>,1|C<4>,2|C<3>}	C[6](C[6]C[6]H)(O[6]C[6])(CC[5]HH){1|O<1>,1|O<2>,2|C<4>}	112.2350	0.000	1	112.2350	0.000	1	112.2350	0.000	1	112.2350	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:1:1:	3:3:4:4:	3:3:4:	C[5]-4:C[6]-3:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C[6]-3:C[6]-3:C-4:	C(C[5]C[5,6a]2C)(C[6]C[6]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6]HH)2	C[6](C[6]C[6]H)2(CC[5]HH)	C(C[5]C[5,6a]2C)(C[6]C[6]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[6]HH)2{2|H<1>,4|C<3>}	C[6](C[6]C[6]H)2(CC[5]HH){1|N<3>,2|H<1>}	116.9070	0.000	1	116.9070	0.000	1	116.9070	0.000	1	116.9070	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:1:1:	3:4:4:4:	4:3:4:	C[5]-4:C[6]-3:H-1:H-1:	C[5,6a]-3:C[5]-4:C-4:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5]C[5,6a]C[5]C)(C[6]C[6]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6]HH)(CH3)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[5]HH)	C(C[5]C[5,6a]C[5]C)(C[6]C[6]2)(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]O[5]HH)(CC[6]HH)(CH3){1|H<1>,2|C<3>}	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[5]HH){1|N<3>,4|H<1>}	115.9480	0.000	1	115.9480	0.000	1	115.9480	0.000	1	115.9480	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:1:1:	4:3:4:1:	3:3:4:	C[5]-4:C[6]-3:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6]HH)(H)	C[6](C[6]C[6]H)2(CC[5]HH)	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]HH)(C[5]C[5]O)(CC[6]HH)(H){1|C<3>,2|H<1>}	C[6](C[6]C[6]H)2(CC[5]HH){1|C<3>,1|H<1>}	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	113.3660	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H)	C[6](C[6]C[6]O)2(CC[5]HH)	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]CO)(CC[6]HH)(H){4|H<1>}	C[6](C[6]C[6]O)2(CC[5]HH){2|C<3>,2|C<4>}	117.8260	0.000	1	117.8260	0.000	1	115.1735	14.072	2	115.1735	14.072	2	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:1:1:	4:4:4:1:	3:3:4:	C[5]-4:C[6]-3:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[6]-3:C[6]-3:C-4:	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]HH)2(CC[6]HH)(H)	C[6](C[6]C[6]H)2(CC[5]HH)	C(C[5]C[5]2H)(C[6]C[6]2)(H)2	C[5](C[5]C[5]HH)2(CC[6]HH)(H){4|H<1>}	C[6](C[6]C[6]H)2(CC[5]HH){1|H<1>,1|N<3>,1|P<4>}	112.5210	0.000	1	112.5210	0.000	1	115.1735	14.072	2	115.1735	14.072	2	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:2:1:	4:3:4:1:	3:2:4:	C[5]-4:C[6]-3:O-2:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[6]-3:S[6]-2:C-4:	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HO)(H)	C[6](C[6]S[6]C)(S[6]C[6])(CC[5]HO)	C(C[5]C[5]N[5]H)(C[6]C[6]S[6])(OH)(H)	C[5](C[5]O[5]HH)(N[5]C[5]C)(CC[6]HO)(H){2|C<4>}	C[6](C[6]S[6]C)(S[6]C[6])(CC[5]HO){1|C<4>,2|H<1>}	113.4140	0.000	1	113.4140	0.000	1	113.4140	0.000	1	113.4140	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:3:1:	4:4:4:2:	3:2:4:	C[5]-4:C[6]-3:C-3:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C[6]-3:C[6]-2:C-4:	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[6](C[6]C[6]H)(C[6]C[6])(CC[5]CH)	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[6](C[6]C[6]H)(C[6]C[6])(CC[5]CH){1|C<3>,2|H<1>}	115.2970	0.000	1	115.2970	0.000	1	115.2970	0.000	1	115.2970	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:4:1:	3:3:4:1:	3:3:4:	C[5]-4:C[6]-3:C-4:H-1:	C[5,6]-3:N[5]-3:C-4:H-1:	N[6]-3:C[6]-3:C-4:	C(C[5]C[5,6]N[5]H)(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH)(H)	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[5]CH)	C(C[5]C[5,6]N[5]H)(C[6]C[6]N[6])(CC[5]C[6]H)(H)	C[5](C[5,6]N[5,6]C[6])(N[5]C[5]Cd)(CC[6]CH)(H){1|H<1>,3|C<3>}	C[6](N[6]C[6]Cd)(C[6]C[6]H)(CC[5]CH){1|C<3>,2|H<1>}	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	116.8370	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:4:1:	4:3:4:1:	4:3:4:	C[5]-4:C[6]-3:C-4:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[6]-4:C[6]-3:C-4:	C(C[5]C[5]2H)(C[6]C[6]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6]CH)(H)	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[5]CH)	C(C[5]C[5]2H)(C[6]C[6]2)(CH3)(H)	C[5](C[5]C[5]HH)(C[5]N[5]O)(CC[6]CH)(H){1|C<3>,1|O<1>}	C[6](C[6]C[6]HH)(C[6]C[6]H)(CC[5]CH){1|C<4>,1|O<1>,2|H<1>}	111.3050	0.576	2	111.3050	0.331	2	111.3050	0.331	2	111.3050	0.331	2	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:4:1:	4:4:4:1:	3:2:4:	C[5]-4:C[6]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-3:O[6]-2:C-4:	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C[6](C[6]C[6]H)(O[6]C[6])(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[6]C[6]O[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[6](C[6]C[6]H)(O[6]C[6])(CC[5]CH){1|C<4>,4|H<1>}	110.6290	0.000	1	110.6290	0.000	1	110.6290	0.000	1	110.6290	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	762	0:SP3_SP2_SP3	C	C[5]	C[6]	4:3:4:1:	4:4:4:1:	4:2:4:	C[5]-4:C[6]-3:C-4:H-1:	C[5,6]-4:C[5]-4:C-4:H-1:	C[6]-4:N[6]-2:C-4:	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H)	C[6](C[6]C[6]HH)(N[6]C[6])(CC[5]CH)	C(C[5]C[5,6]C[5]H)(C[6]C[6]N[6])(CH3)(H)	C[5](C[5,6]C[5,6]C[6]C)(C[5]C[5]HO)(CC[6]CH)(H){2|C<4>,5|H<1>}	C[6](C[6]C[6]HH)(N[6]C[6])(CC[5]CH){1|C<4>,4|H<1>}	110.5240	0.000	1	110.5240	0.000	1	110.5240	0.000	1	110.5240	0.000	1	113.5923	5.857	18	114.0784	6.743	23
490	474	770	0:SP3_SP2_SP3	C	C[5]	B	4:3:1:1:	4:3:4:1:	4:2:2:	C[5]-4:B-3:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:O-2:O-2:	C(C[5]C[5]N[5]H)(BOO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CBHH)(H)	B(CC[5]HH)(OH)2	C(C[5]C[5]N[5]H)(BOO)(H)2	C[5](C[5]C[5]HH)(N[5]C[5]C)(CBHH)(H){4|H<1>}	B(CC[5]HH)(OH)2	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1	111.0630	0.000	1
490	474	790	0:SP3_SP-NON_SP3	C	C[5,5,6]	Cl	4:1:1:1:	4:4:4:4:	4:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H)	Cl(CC[5,5,6]ClH)	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]Cl2)(C[5,6]C[5,6]ClH)(CCl2H){2|Cl<1>,3|H<1>}	Cl(CC[5,5,6]ClH)	113.9575	2.910	2	113.9575	8.467	2	113.2773	2.148	6	113.2773	2.148	6	113.2773	2.148	6	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,5,6]	Cl	4:1:1:1:	4:4:4:4:	4:	C[5,5,6]-4:Cl-1:Cl-1:H-1:	C[5,5]-4:C[5,6]-4:C[5,6]-4:C-4:	C-4:	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H)	Cl(CC[5,5,6]ClH)	C(C[5,5,6]C[5,5]C[5,6]2)(Cl)2(H)	C[5,5,6](C[5,5]C[5,5,6]CC)(C[5,6]C[5,6]ClH)(C[5,6]C[5,6]HH)(CCl2H){3|Cl<1>,2|H<1>}	Cl(CC[5,5,6]ClH)	112.9372	0.543	4	112.9372	0.295	4	113.2773	2.148	6	113.2773	2.148	6	113.2773	2.148	6	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,5]	Cl	4:1:1:1:	4:3:4:4:	4:	C[5,5]-4:Cl-1:H-1:H-1:	C[5,5]-4:N[5]-3:C[5]-4:C-4:	C-4:	C(C[5,5]C[5,5]C[5]N[5])(Cl)(H)2	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(CClHH)	Cl(CC[5,5]HH)	C(C[5,5]C[5,5]C[5]N[5])(Cl)(H)2	C[5,5](C[5,5]C[5,6a]C[6a]C[5])(N[5]C[5,6a]H)(C[5]C[5]HH)(CClHH){2|H<1>,5|C<3>}	Cl(CC[5,5]HH)	114.7620	0.000	1	114.7620	0.000	1	114.7620	0.000	1	114.7620	0.000	1	113.4534	1.977	10	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,5]	Cl	4:1:1:1:	4:4:4:4:	4:	C[5,5]-4:Cl-1:Cl-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)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	Cl(CC[5,5]ClH)	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){4|Cl<1>,4|H<1>}	Cl(CC[5,5]ClH)	112.9373	0.805	4	112.7008	1.775	6	112.7008	1.775	6	113.3080	1.987	9	113.4534	1.977	10	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,5]	Cl	4:1:1:1:	4:4:4:4:	4:	C[5,5]-4:Cl-1:Cl-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)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	Cl(CC[5,5]ClH)	C(C[5,5]C[5,5,6]2C)(Cl)2(H)	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){5|Cl<1>,3|H<1>}	Cl(CC[5,5]ClH)	112.2280	2.502	2	112.7008	1.775	6	112.7008	1.775	6	113.3080	1.987	9	113.4534	1.977	10	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,5]	Cl	4:1:1:1:	4:4:4:4:	4:	C[5,5]-4:Cl-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)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	Cl(CC[5,5]HH)	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){4|Cl<1>,4|H<1>}	Cl(CC[5,5]HH)	114.3160	0.358	2	114.5223	0.192	3	114.5223	0.192	3	113.3080	1.987	9	113.4534	1.977	10	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,5]	Cl	4:1:1:1:	4:4:4:4:	4:	C[5,5]-4:Cl-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)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH)	Cl(CC[5,5]HH)	C(C[5,5]C[5,5,6]2C)(Cl)(H)2	C[5,5](C[5,5,6]C[5,6]2C)(C[5,5,6]C[5,6]2H)(CCl2H)(CClHH){5|Cl<1>,3|H<1>}	Cl(CC[5,5]HH)	114.9350	0.000	1	114.5223	0.192	3	114.5223	0.192	3	113.3080	1.987	9	113.4534	1.977	10	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,6,6]	Cl	4:1:1:1:	4:2:4:4:	4:	C[5,6,6]-4:Cl-1:H-1:H-1:	C[5,3x6]-4:O[6,6]-2:C[5]-4:C-4:	C-4:	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(Cl)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(C[5]C[5]HO)(CClHH)	Cl(CC[5,6,6]HH)	C(C[5,6,6]C[5,3x6]O[6,6]C[5])(Cl)(H)2	C[5,6,6](C[5,3x6]C[5,6,6]C[6,6]H)(O[6,6]C[3x6])(C[5]C[5]HO)(CClHH){1|C<3>,3|O<2>,4|H<1>}	Cl(CC[5,6,6]HH)	110.8440	0.000	1	110.8440	0.000	1	110.8440	0.000	1	110.8440	0.000	1	110.8440	0.000	1	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,6]	Cl	4:1:1:1:	3:3:2:4:	4:	C[5,6]-4:Cl-1:H-1:H-1:	C[6,6a]-3:N[5,6]-3:O[5]-2:C-4:	C-4:	C(C[5,6]C[6,6a]N[5,6]O[5])(Cl)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(CClHH)	Cl(CC[5,6]HH)	C(C[5,6]C[6,6a]N[5,6]O[5])(Cl)(H)2	C[5,6](C[6,6a]C[6,6a]C[6a])(N[5,6]C[5]C[6])(O[5]C[5])(CClHH){1|C<4>,1|O<1>,3|C<3>,3|H<1>}	Cl(CC[5,6]HH)	111.8920	0.000	1	111.8920	0.000	1	111.8920	0.000	1	111.8920	0.000	1	112.6483	0.357	9	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,6]	Cl	4:1:1:1:	3:4:4:4:	4:	C[5,6]-4:Cl-1:Cl-1:H-1:	C[5,5,6]-3:C[5,6]-4:C[6]-4:C-4:	C-4:	C(C[5,6]C[5,5,6]C[5,6]C[6])(Cl)2(H)	C[5,6](C[5,5,6]C[3x5,6]C[5,6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H)	Cl(CC[5,6]ClH)	C(C[5,6]C[5,5,6]C[5,6]C[6])(Cl)2(H)	C[5,6](C[5,5,6]C[3x5,6]C[5,6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H){4|C<4>,7|H<1>}	Cl(CC[5,6]ClH)	112.4135	0.670	4	112.4135	0.448	4	112.4135	0.448	4	112.6307	0.382	6	112.6483	0.357	9	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,6]	Cl	4:1:1:1:	3:4:4:4:	4:	C[5,6]-4:Cl-1:Cl-1:H-1:	C[5,6]-3:C[5,6]-4:C[6]-4:C-4:	C-4:	C(C[5,6]C[5,6]2C[6])(Cl)2(H)	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H)	Cl(CC[5,6]ClH)	C(C[5,6]C[5,6]2C[6])(Cl)2(H)	C[5,6](C[5,6]C[5,6]C[6])(C[5,6]C[5]C[6]H)(C[6]C[6]HH)(CCl2H){3|C<4>,8|H<1>}	Cl(CC[5,6]ClH)	113.0650	0.024	2	113.0650	0.001	2	113.0650	0.001	2	112.6307	0.382	6	112.6483	0.357	9	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,6]	Cl	4:1:1:1:	4:4:2:4:	4:	C[5,6]-4:Cl-1:H-1:H-1:	C[5,6]-4:C[6]-4:O[5]-2:C-4:	C-4:	C(C[5,6]C[5,6]C[6]O[5])(Cl)(H)2	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(O[5]C[5,5])(CClHH)	Cl(CC[5,6]HH)	C(C[5,6]C[5,6]C[6]O[5])(Cl)(H)2	C[5,6](C[5,6]C[5,5,6]HH)(C[6]C[6]HH)(O[5]C[5,5])(CClHH){1|N<3>,2|C<4>,3|H<1>}	Cl(CC[5,6]HH)	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	113.0790	0.000	1	112.6483	0.357	9	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5,6]	Cl	4:1:1:1:	4:4:4:4:	4:	C[5,6]-4:Cl-1:H-1:H-1:	C[5,6]-4:C[5]-4:C[6]-4:C-4:	C-4:	C(C[5,6]C[5,6]C[5]C[6])(Cl)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH)	Cl(CC[5,6]HH)	C(C[5,6]C[5,6]C[5]C[6])(Cl)(H)2	C[5,6](C[5,6]C[6,6]C[5]H)(C[5]C[5]CH)(C[6]C[6]HH)(CClHH){2|C<4>,7|H<1>}	Cl(CC[5,6]HH)	113.0800	0.000	1	113.0800	0.000	1	113.0800	0.000	1	113.0800	0.000	1	112.6483	0.357	9	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	3:4:1:1:	4:4:4:2:	4:	C[6a]-3:C[5]-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH)	Cl(CC[6a]C[5]H)	C(C[6a]C[6a]2)(C[5]C[5]2O)(Cl)(H)	C[5](C[5]C[5]CO)(C[5]C[5]HH)(CC[6a]ClH)(OH){4|H<1>}	Cl(CC[6a]C[5]H)	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.6740	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	2:2:4:1:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	O[5]-2:O[5]-2:C-4:H-1:	C-4:	C(C[5]O[5]2H)(Cl)3	C[5](O[5]C[5,5])2(CCl3)(H)	Cl(CC[5]Cl2)	C(C[5]O[5]2H)(Cl)3	C[5](O[5]C[5,5])2(CCl3)(H){1|C<4>,1|O<2>,2|H<1>}	Cl(CC[5]Cl2)	109.4922	1.554	9	109.4922	2.416	9	109.4922	2.416	9	109.9270	2.872	11	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	2:2:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	O[5]-2:O[5]-2:C-4:Cl-1:	C-4:	C(C[5]O[5]2Cl)(Cl)(H)2	C[5](O[5]C[5])(O[5]O[5])(CClHH)(Cl)	Cl(CC[5]HH)	C(C[5]O[5]2Cl)(Cl)(H)2	C[5](O[5]C[5])(O[5]O[5])(CClHH)(Cl){1|Cl<1>,1|C<4>}	Cl(CC[5]HH)	111.8835	0.192	2	111.8835	0.037	2	111.8835	0.037	2	109.9270	2.872	11	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	2:2:4:3:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	O[5]-2:O[5]-2:C-4:N-3:	C-4:	C(C[5]O[5]2N)(Cl)3	C[5](O[5]C[5])2(CCl3)(NHH)	Cl(CC[5]Cl2)	C(C[5]O[5]2N)(Cl)3	C[5](O[5]C[5])2(CCl3)(NHH){1|C<4>,3|H<1>}	Cl(CC[5]Cl2)	110.1850	0.554	3	110.1850	0.306	3	110.1850	0.306	3	110.1850	0.306	3	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	2:4:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	O[5]-2:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](O[5]C[5,5,6])(C[5]O[5]HH)(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](O[5]C[5,5,6])(C[5]O[5]HH)(CClHH)(H){1|C<3>,1|C<4>}	Cl(CC[5]HH)	109.7110	0.604	3	109.7110	0.365	3	109.7110	0.365	3	109.7110	0.365	3	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:2:4:1:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5,6a]-3:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5,6a]O[5]H)(Cl)3	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCl3)(H)	Cl(CC[5]Cl2)	C(C[5]C[5,6a]O[5]H)(Cl)3	C[5](C[5,6a]C[5,6a]C[6a])(O[5]C[5])(CCl3)(H){1|O<1>,1|O<2>,2|C<3>}	Cl(CC[5]Cl2)	110.0510	0.867	6	110.0510	0.751	6	110.0510	0.751	6	110.0011	1.593	15	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:2:4:1:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	N[5,5]-3:O[5]-2:C-4:H-1:	C-4:	C(C[5]N[5,5]O[5]H)(Cl)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CCl3)(H)	Cl(CC[5]Cl2)	C(C[5]N[5,5]O[5]H)(Cl)3	C[5](N[5,5]C[5,5]C[5])(O[5]C[5])(CCl3)(H){1|H<1>,2|C<4>,2|O<1>}	Cl(CC[5]Cl2)	109.2803	1.523	3	109.2803	2.320	3	109.2803	2.320	3	110.0011	1.593	15	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:2:4:1:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	N[5]-3:S[5]-2:C-4:H-1:	C-4:	C(C[5]N[5]S[5]H)(Cl)3	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H)	Cl(CC[5]Cl2)	C(C[5]N[5]S[5]H)(Cl)3	C[5](N[5]C[6a]C[5])(S[5]C[5])(CCl3)(H){1|O<1>,2|C<3>,2|H<1>}	Cl(CC[5]Cl2)	110.3115	1.533	6	110.3115	2.352	6	110.3115	2.352	6	110.0011	1.593	15	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:2:4:4:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	N[5]-3:O[5]-2:C-4:C-4:	C-4:	C(C[5]N[5]O[5]C)(Cl)3	C[5](N[5]C[6a]C[5])(O[5]C[5])(CCHH)(CCl3)	Cl(CC[5]Cl2)	C(C[5]N[5]O[5]C)(Cl)3	C[5](N[5]C[6a]C[5])(O[5]C[5])(CCHH)(CCl3){2|C<3>,4|H<1>}	Cl(CC[5]Cl2)	111.5403	2.242	3	111.5403	5.027	3	111.5403	5.027	3	111.5403	5.027	3	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:3:2:4:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5a]-3:N[5]-3:O[5]-2:C-4:	C-4:	C(C[5]C[5a]N[5]O[5])(Cl)3	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(O[5]C[5])(CCl3)	Cl(CC[5]Cl2)	C(C[5]C[5a]N[5]O[5])(Cl)3	C[5](C[5a]C[5a]S[5a])(N[5]C[6a]C[5])(O[5]C[5])(CCl3){1|C<4>,4|C<3>,4|H<1>}	Cl(CC[5]Cl2)	111.0822	1.202	6	111.0822	1.444	6	111.0822	1.444	6	111.0822	1.444	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:3:4:1:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5]-3:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(Cl)3	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(CCl3)(H)	Cl(CC[5]Cl2)	C(C[5]C[5]N[5]H)(Cl)3	C[5](C[5]C[6a]N[5])(N[5]N[5]C)(CCl3)(H){3|C<3>}	Cl(CC[5]Cl2)	110.1830	1.048	3	110.1830	1.099	3	110.1830	1.099	3	110.1830	1.099	3	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:3:4:2:	4:	C[5]-4:Cl-1:Cl-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:O-2:	C-4:	C(C[5]C[5,6a]2O)(Cl)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH)	Cl(CC[5]ClH)	C(C[5]C[5,6a]2O)(Cl)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5,6a]C[5,6a]2)(CCl2H)(OH){1|H<1>,5|C<3>}	Cl(CC[5]ClH)	111.7832	0.604	6	111.7832	0.365	6	111.7832	0.365	6	111.7832	0.365	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:3:4:4:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5,6a]-3:C[5,6a]-3:C-4:C-4:	C-4:	C(C[5]C[5,6a]2C)(Cl)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CClHH)	Cl(CC[5]HH)	C(C[5]C[5,6a]2C)(Cl)(H)2	C[5](C[5,6a]C[5,6a]C[6a])2(CC[5]HH)(CClHH){2|H<1>,4|C<3>}	Cl(CC[5]HH)	113.5530	0.000	1	113.5530	0.000	1	113.5530	0.000	1	112.1277	1.705	3	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:3:4:4:	4:	C[5]-4:Cl-1:H-1:H-1:	N[5]-3:N[5]-3:C-4:C-4:	C-4:	C(C[5]N[5]2C)(Cl)(H)2	C[5](N[5]C[5,6a]H)2(CClHH)2	Cl(CC[5]HH)	C(C[5]N[5]2C)(Cl)(H)2	C[5](N[5]C[5,6a]H)2(CClHH)2{2|C<3>}	Cl(CC[5]HH)	111.4150	0.602	2	111.4150	0.363	2	111.4150	0.363	2	112.1277	1.705	3	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:4:3:4:	4:	C[5]-4:Cl-1:H-1:H-1:	C[6a]-3:C[5]-4:C[5]-3:C-4:	C-4:	C(C[5]C[6a]C[5]2)(Cl)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]N)(CClHH)	Cl(CC[5]HH)	C(C[5]C[6a]C[5]2)(Cl)(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(C[5]C[5]N)(CClHH){2|C<3>,6|H<1>}	Cl(CC[5]HH)	113.7660	1.588	2	113.7660	2.522	2	113.7660	2.522	2	113.7660	2.522	2	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:4:4:2:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5,5a]-3:C[5]-4:C-4:O-2:	C-4:	C(C[5]C[5,5a]C[5]O)(Cl)3	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH)	Cl(CC[5]Cl2)	C(C[5]C[5,5a]C[5]O)(Cl)3	C[5](C[5,5a]N[5,5a]C[5a])(C[5]C[5]CH)(CCl3)(OH){1|C<4>,2|C<3>,2|H<1>}	Cl(CC[5]Cl2)	110.4047	1.222	3	110.4047	1.493	3	110.4047	1.493	3	110.9543	0.961	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:4:4:2:	4:	C[5]-4:Cl-1:Cl-1:H-1:	C[5,6a]-3:C[5]-4:C-4:O-2:	C-4:	C(C[5]C[5,6a]C[5]O)(Cl)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCl2H)(OH)	Cl(CC[5]ClH)	C(C[5]C[5,6a]C[5]O)(Cl)2(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[5]C[5]HH)(CCl2H)(OH){1|O<1>,1|O<2>,2|C<3>}	Cl(CC[5]ClH)	111.4800	0.047	2	111.4800	0.002	2	111.4800	0.002	2	110.9543	0.961	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	3:4:4:2:	4:	C[5]-4:Cl-1:H-1:H-1:	N[5]-3:C[5]-4:C-4:O-2:	C-4:	C(C[5]C[5]N[5]O)(Cl)(H)2	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH)	Cl(CC[5]HH)	C(C[5]C[5]N[5]O)(Cl)(H)2	C[5](N[5]C[6a]C[5])(C[5]S[5]HH)(CClHH)(OH){1|N<3>,2|C<3>}	Cl(CC[5]HH)	111.5520	0.000	1	111.5520	0.000	1	111.5520	0.000	1	110.9543	0.961	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[3,5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[3,5]O[5]H)(Cl)3	C[5](C[3,5]C[3,5]C[3]H)(O[5]C[5])(CCl3)(H)	Cl(CC[5]Cl2)	C(C[5]C[3,5]O[5]H)(Cl)3	C[5](C[3,5]C[3,5]C[3]H)(O[5]C[5])(CCl3)(H){1|C<3>,1|O<1>,2|C<4>}	Cl(CC[5]Cl2)	109.8150	0.529	3	109.8150	0.280	3	109.8150	0.280	3	110.5077	2.547	14	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(Cl)3	C[5](C[5]C[6a]C[5]O)(O[5]C[5])(CCl3)(H)	Cl(CC[5]Cl2)	C(C[5]C[5]O[5]H)(Cl)3	C[5](C[5]C[6a]C[5]O)(O[5]C[5])(CCl3)(H){4|C<3>}	Cl(CC[5]Cl2)	110.0377	3.177	3	110.0377	10.094	3	110.0377	10.094	3	110.5077	2.547	14	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5,5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5,5]O[5]H)(Cl)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5,5]O[5]H)(Cl)(H)2	C[5](C[5,5]C[5,5]C[5]H)(O[5]N[5])(CClHH)(H){1|C<4>,1|N<2>,1|O<2>,2|C<3>}	Cl(CC[5]HH)	111.8190	0.000	1	111.8190	0.000	1	111.8190	0.000	1	110.5077	2.547	14	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Cl-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)(Cl)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](C[5]C[5]CH)(O[5]N[5])(CClHH)(H){1|C<3>,2|H<1>}	Cl(CC[5]HH)	111.9640	0.853	2	111.9640	0.727	2	110.8187	1.310	7	110.5077	2.547	14	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Cl-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)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(H){1|C<4>,1|H<1>,2|O<2>}	Cl(CC[5]HH)	110.5525	0.953	4	110.5525	0.908	4	110.8187	1.310	7	110.5077	2.547	14	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:1:	4:	C[5]-4:Cl-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)(Cl)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]O[5]H)(Cl)(H)2	C[5](C[5]N[5]HH)(O[5]C[5])(CClHH)(H){3|C<3>}	Cl(CC[5]HH)	109.5930	0.000	1	109.5930	0.000	1	110.8187	1.310	7	110.5077	2.547	14	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:2:	4:	C[5]-4:Cl-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)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6])	Cl(CC[5]HH)	C(C[5]C[5]O[5]O)(Cl)(H)2	C[5](C[5]C[5]HO)(O[5]C[5])(CClHH)(OC[6]){1|C<4>,1|O<2>,2|H<1>}	Cl(CC[5]HH)	112.3585	0.431	4	112.3585	0.186	4	112.3585	0.186	4	112.3585	0.186	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:4:	4:	C[5]-4:Cl-1:Cl-1:H-1:	C[5]-4:O[5]-2:C-4:C-4:	C-4:	C(C[5]C[5]O[5]C)(Cl)2(H)	C[5](C[5]C[6]N[5]H)(O[5]C[5])(CCl2H)(CH3)	Cl(CC[5]ClH)	C(C[5]C[5]O[5]C)(Cl)2(H)	C[5](C[5]C[6]N[5]H)(O[5]C[5])(CCl2H)(CH3){1|C<3>,1|C<4>,1|O<1>,2|H<1>}	Cl(CC[5]ClH)	111.3500	0.888	4	111.3500	0.789	4	111.3500	0.789	4	111.4542	0.646	5	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:2:4:4:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:S[5]-2:C-4:C-4:	C-4:	C(C[5]C[5]S[5]C)(Cl)(H)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3)	Cl(CC[5]HH)	C(C[5]C[5]S[5]C)(Cl)(H)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5])(CClHH)(CH3){1|C<3>,1|C<4>,1|H<1>}	Cl(CC[5]HH)	111.8710	0.000	1	111.8710	0.000	1	111.8710	0.000	1	111.4542	0.646	5	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:3:4:1:	4:	C[5]-4:Cl-1:Cl-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]2H)(Cl)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCl2H)(H)	Cl(CC[5]ClH)	C(C[5]C[5]2H)(Cl)2(H)	C[5](C[5]C[5]CH)(C[5]C[5]H)(CCl2H)(H){1|Si<4>,2|H<1>}	Cl(CC[5]ClH)	111.2270	1.185	2	111.2270	1.404	2	111.2270	1.404	2	111.3335	0.618	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:3:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]CH)(C[5]C[5]H)(CClHH)(H){1|H<1>,2|C<4>}	Cl(CC[5]HH)	111.4400	0.635	2	111.4400	0.403	2	111.4400	0.403	2	111.3335	0.618	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:3:4:2:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5,6]-4:C[5]-3:C-4:O-2:	C-4:	C(C[5]C[5,6]C[5]O)(Cl)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CClHH)(OH)	Cl(CC[5]HH)	C(C[5]C[5,6]C[5]O)(Cl)(H)2	C[5](C[5,6]C[5,6]C[6]H)(C[5]O[5]O)(CClHH)(OH){1|C<3>,1|C<4>,2|H<1>}	Cl(CC[5]HH)	110.7450	0.000	1	110.7450	0.000	1	110.7450	0.000	1	110.7450	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:3:4:4:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:N[5]-3:C-4:C-4:	C-4:	C(C[5]C[5]N[5]C)(Cl)(H)2	C[5](C[5]S[5]HH)(N[5]C[5]H)(CClHH)(CH3)	Cl(CC[5]HH)	C(C[5]C[5]N[5]C)(Cl)(H)2	C[5](C[5]S[5]HH)(N[5]C[5]H)(CClHH)(CH3){1|C<3>}	Cl(CC[5]HH)	112.5415	0.066	2	112.5415	0.004	2	112.5415	0.004	2	112.5415	0.004	2	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:4:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	C[4,5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[4,5]C[5]H)(Cl)(H)2	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[4,5]C[5]H)(Cl)(H)2	C[5](C[4,5]C[4,5]C[4]Cl)(C[5]O[5]HH)(CClHH)(H){1|C<3>,1|N<3>,1|O<1>}	Cl(CC[5]HH)	110.9320	0.000	1	110.9320	0.000	1	110.9320	0.000	1	111.0054	1.474	8	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:4:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5,5]C[5]H)(Cl)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]Cl2)(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5,5]C[5]H)(Cl)(H)2	C[5](C[5,5]N[5,5]C[5]H)(C[5]C[5]Cl2)(CClHH)(H){1|O<1>,2|C<4>,2|H<1>}	Cl(CC[5]HH)	109.6840	0.000	2	109.6840	0.000	2	109.6840	0.000	2	111.0054	1.474	8	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:4:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]CH)2(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]CH)2(CClHH)(H){1|C<4>,1|H<1>}	Cl(CC[5]HH)	112.6035	0.158	2	112.6035	0.025	2	111.5486	1.337	5	111.0054	1.474	8	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:4:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]Cl2)(C[5]N[5]HH)(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[5]Cl2)(C[5]N[5]HH)(CClHH)(H){1|C<4>,1|H<1>,1|S<4>}	Cl(CC[5]HH)	110.4250	0.744	2	110.4250	0.553	2	111.5486	1.337	5	111.0054	1.474	8	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:4:4:1:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CClHH)(H)	Cl(CC[5]HH)	C(C[5]C[5]2H)(Cl)(H)2	C[5](C[5]C[6a]C[5]H)(C[5]N[5]HH)(CClHH)(H){1|C<4>,1|H<1>,1|S<4>,2|C<3>}	Cl(CC[5]HH)	111.6860	0.000	1	111.6860	0.000	1	111.5486	1.337	5	111.0054	1.474	8	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:4:4:2:	4:	C[5]-4:Cl-1:Cl-1:Cl-1:	C[5,5]-4:C[5]-4:C-4:O-2:	C-4:	C(C[5]C[5,5]C[5]O)(Cl)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCl3)(OH)	Cl(CC[5]Cl2)	C(C[5]C[5,5]C[5]O)(Cl)3	C[5](C[5,5]C[5,5]O[5]H)(C[5]C[5]O[5]H)(CCl3)(OH){2|C<4>,2|H<1>,2|O<2>}	Cl(CC[5]Cl2)	110.9473	0.803	3	110.9473	0.645	3	110.9473	0.645	3	110.9825	0.435	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:1:1:1:	4:4:4:2:	4:	C[5]-4:Cl-1:H-1:H-1:	C[5]-4:C[5]-4:C-4:O-2:	C-4:	C(C[5]C[5]2O)(Cl)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CClHH)(OH)	Cl(CC[5]HH)	C(C[5]C[5]2O)(Cl)(H)2	C[5](C[5]C[5]2H)(C[5]C[5]HO)(CClHH)(OH){1|C<3>,1|C<4>,1|O<2>,4|H<1>}	Cl(CC[5]HH)	111.0880	0.000	1	111.0880	0.000	1	111.0880	0.000	1	110.9825	0.435	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:3:1:1:	3:3:4:3:	4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5,6a]-3:C[6a]-3:C-4:C[5]-3:	C-4:	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(Cl)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]ClH)(C[5]N[5]O)	Cl(CC[6a]C[5]H)	C(C[5]C[5,6a]C[6a]C[5])(C[6a]C[6a]2)(Cl)(H)	C[5](C[5,6a]C[5,6a]C[6a])(C[6a]C[6a]2)(CC[6a]ClH)(C[5]N[5]O){1|C<4>,3|H<1>,4|C<3>}	Cl(CC[6a]C[5]H)	108.6090	0.000	1	108.6090	0.000	1	108.6090	0.000	1	108.6090	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:3:1:1:	4:4:2:1:	4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-2:H-1:	C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5])(H)	Cl(CC[6a]C[5]H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5])(H){1|O<1>}	Cl(CC[6a]C[5]H)	107.0010	0.000	1	107.0010	0.000	1	107.0010	0.000	1	107.0010	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:3:1:1:	4:4:3:1:	4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H)	Cl(CC[6a]C[5]H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]CH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|H<1>}	Cl(CC[6a]C[5]H)	106.4110	0.000	1	106.4110	0.000	1	108.0800	1.424	4	108.0800	1.424	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:3:1:1:	4:4:3:1:	4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H)	Cl(CC[6a]C[5]H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|H<1>}	Cl(CC[6a]C[5]H)	109.1370	0.000	1	109.1370	0.000	1	108.0800	1.424	4	108.0800	1.424	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:3:1:1:	4:4:3:1:	4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]ClH)(N[5]C[5]H)(H)	Cl(CC[6a]C[5]H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]C[6a]C[5]H)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>,2|C<3>,2|H<1>}	Cl(CC[6a]C[5]H)	108.0850	0.000	1	108.0850	0.000	1	108.0800	1.424	4	108.0800	1.424	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:3:1:1:	4:4:3:1:	4:	C[5]-4:C[6a]-3:Cl-1:H-1:	C[5]-4:C-4:N[5]-3:H-1:	C-4:	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H)	Cl(CC[6a]C[5]H)	C(C[5]C[5]N[5]H)(C[6a]C[6a]2)(Cl)(H)	C[5](C[5]O[5]HH)(CC[6a]ClH)(N[5]C[5]H)(H){1|O<1>}	Cl(CC[6a]C[5]H)	108.6870	0.000	1	108.6870	0.000	1	108.0800	1.424	4	108.0800	1.424	4	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	3:4:4:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-3:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CClCH)(H)	Cl(CC[5]CH)	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5,5]C[6a])(C[5]C[5,5]HH)(CClCH)(H){2|C<3>,3|C<4>}	Cl(CC[5]CH)	109.5060	0.000	1	109.5060	0.000	1	109.5060	0.000	1	109.5060	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	4:2:4:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CClCH)(H)	Cl(CC[5]CH)	C(C[5]C[5]O[5]H)(CCHH)(Cl)(H)	C[5](C[5]O[5]HH)(O[5]C[5])(CClCH)(H){2|C<4>}	Cl(CC[5]CH)	106.2430	0.000	1	106.2430	0.000	1	106.2430	0.000	1	106.2430	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	4:2:4:3:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:O[5]-2:C-4:C-3:	C-4:	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO)	Cl(CC[5]CH)	C(C[5]C[5]O[5]C)(CC[6a]HH)(Cl)(H)	C[5](C[5]C[5a]C[5]H)(O[5]C[5])(CClCH)(COO){1|C<3>,1|O<1>,1|S<2>,2|H<1>}	Cl(CC[5]CH)	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	109.0280	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	4:3:4:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C-4:	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClCH)(H)	Cl(CC[5]CH)	C(C[5]C[5]N[5]H)(CC3)(Cl)(H)	C[5](C[5]C[5]HH)(N[5]C[5]H)(CClCH)(H){1|O<1>,2|H<1>}	Cl(CC[5]CH)	109.8120	0.000	1	109.8120	0.000	1	109.8120	0.000	1	109.8120	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H)	Cl(CC[5]CH)	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[5]HH)(C[5]N[5]CH)(CClCH)(H){1|S<4>,2|H<1>}	Cl(CC[5]CH)	109.8420	0.000	1	109.8420	0.000	1	110.2457	0.643	6	110.2457	0.643	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	Cl(CC[5]CH)	C(C[5]C[5]2H)(CCHH)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	Cl(CC[5]CH)	111.1220	0.000	1	111.1220	0.000	1	110.2457	0.643	6	110.2457	0.643	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CH3)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H)	Cl(CC[5]CH)	C(C[5]C[5]2H)(CH3)(Cl)(H)	C[5](C[5]C[6]N[5]H)(C[5]C[5]HH)(CClCH)(H){1|S<4>,2|C<4>,3|H<1>}	Cl(CC[5]CH)	110.5553	0.130	3	110.5553	0.017	3	110.2457	0.643	6	110.2457	0.643	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:1:1:	4:4:4:1:	4:	C[5]-4:C-4:Cl-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C-4:	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H)	Cl(CC[5]CH)	C(C[5]C[5]2H)(CHHO)(Cl)(H)	C[5](C[5]C[5,6]HO)(C[5]C[5]HH)(CClCH)(H){1|H<1>,1|O<2>,2|C<4>}	Cl(CC[5]CH)	108.8440	0.000	1	108.8440	0.000	1	110.2457	0.643	6	110.2457	0.643	6	110.5685	2.570	121	111.0045	3.274	147
490	474	790	0:SP3_SP-NON_SP3	C	C[5]	Cl	4:4:4:1:	4:2:4:1:	4:	C[5]-4:C-4:C-4:Cl-1:	C[5]-4:O[5]-2:C-4:H-1:	C-4:	C(C[5]C[5]O[5]H)(CH3)2(Cl)	C[5](C[5]C[5]HH)(O[5]C[5])(CClCC)(H)	Cl(CC[5]CC)	C(C[5]C[5]O[5]H)(CH3)2(Cl)	C[5](C[5]C[5]HH)(O[5]C[5])(CClCC)(H){2|C<4>,2|H<1>}	Cl(CC[5]CC)	106.2700	0.000	1	106.2700	0.000	1	106.2700	0.000	1	106.2700	0.000	1	110.5685	2.570	121	111.0045	3.274	147
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	3:4:2:2:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C-4:O[5]-2:O[5]-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[6a]O[5]2)(H)2	C[5](C[6a]C[6a]2)(CN[5a]HH)(O[5]C[5])2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[6a]O[5]2)(H)2	C[5](C[6a]C[6a]2)(CN[5a]HH)(O[5]C[5])2{1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH){1|H<1>}	112.9680	0.000	1	114.1510	2.799	2	114.1510	2.799	2	114.1510	2.799	2	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	3:4:2:2:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[6a]-3:C-4:O[5]-2:O[5]-2:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[6a]O[5]2)(H)2	C[5](C[6a]C[6a]2)(CN[5a]HH)(O[5]C[5])2	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[6a]O[5]2)(H)2	C[5](C[6a]C[6a]2)(CN[5a]HH)(O[5]C[5])2{1|Cl<1>,2|C<3>,5|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH){1|H<1>}	115.3340	0.000	1	114.1510	2.799	2	114.1510	2.799	2	114.1510	2.799	2	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:2:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C-4:O[5]-2:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]O[5]2H)(H)2	C[5](CN[5a]HH)(O[5]C[5])2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]O[5]2H)(H)2	C[5](CN[5a]HH)(O[5]C[5])2(H){4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|O<1>,2|N<3>}	112.5217	0.392	3	112.5217	0.153	3	112.5016	1.290	5	112.5016	1.290	5	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:2:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C-4:O[5]-2:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]O[5]2H)(H)2	C[5](CN[5a]HH)(O[5]C[5])2(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]O[5]2H)(H)2	C[5](CN[5a]HH)(O[5]C[5])2(H){4|H<1>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	114.0290	0.000	1	114.0290	0.000	1	112.5016	1.290	5	112.5016	1.290	5	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:2:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C-4:O[5]-2:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]O[5]2H)(H)2	C[5](CN[5a]HH)(O[5]C[5])2(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]O[5]2H)(H)2	C[5](CN[5a]HH)(O[5]C[5])2(H){4|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,2|C<3>}	110.9140	0.000	1	110.9140	0.000	1	112.5016	1.290	5	112.5016	1.290	5	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:2:4:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H)	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H){2|H<1>,2|O<2>}	N[5a](C[5a]C[5a]C)(N[5a]N[5a])(CC[5]HH){1|H<1>}	110.3475	2.611	4	110.3475	6.819	4	111.3669	4.580	8	111.3669	4.580	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:2:4:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H)	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H){2|H<1>,2|O<2>}	N[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CC[5]HH){1|C<4>,1|O<2>,2|H<1>}	112.2905	1.802	2	112.2905	3.249	2	111.3669	4.580	8	111.3669	4.580	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:2:4:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H)	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]HO)(O[5]C[5,5])(CN[5a]HH)(H){2|H<1>,2|O<2>}	N[5a](C[5a]N[5a]C)(N[5a]N[5a])(CC[5]HH)	112.5270	0.000	1	112.5270	0.000	1	111.3669	4.580	8	111.3669	4.580	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:2:4:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:O[5]-2:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]N[5a]H)(O[5]C[5,5])(CN[5a]HH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5,5]N[5a]H)(O[5]C[5,5])(CN[5a]HH)(H){1|C<3>,1|N<2>,2|H<1>,2|O<2>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<3>}	112.4370	0.000	1	112.4370	0.000	1	111.3669	4.580	8	111.3669	4.580	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:3:4:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:N[5]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(H)2	C[5](C[5]O[5]CH)(N[5]C[5]C)(CN[5a]HH)(H){1|O<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<3>}	113.4850	0.000	1	113.4850	0.000	1	113.4850	0.000	1	113.4850	0.000	1	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:3:4:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C(N[5a]C[5a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5a]HH)(H)	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]HH)	C(N[5a]C[5a]2)(C[5]C[5]2H)(H)2	C[5](C[5]C[5]CH)(C[5]O[5]O)(CN[5a]HH)(H){1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]HH){1|H<1>}	112.9330	0.000	1	112.9330	0.000	1	112.9330	0.000	1	112.9330	0.000	1	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5,5]-4:C-4:O[5]-2:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6]N[5a])(C[5]C[5,5]O[5]H)(H)2	C[5](C[5,5]C[5,5]O[5]H)(CN[5a]HH)(O[5]C[5])(H)	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a,6]N[5a])(C[5]C[5,5]O[5]H)(H)2	C[5](C[5,5]C[5,5]O[5]H)(CN[5a]HH)(O[5]C[5])(H){1|C<4>,2|H<1>,2|O<2>}	N[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CC[5]HH){1|O<1>,2|C<3>}	110.9540	0.000	1	110.9540	0.000	1	110.9540	0.000	1	112.2343	1.243	3	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]HH)	C(N[5a]C[5a,6a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H){1|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CC[5]HH){2|C<3>,2|H<1>}	112.9920	0.000	1	112.9920	0.000	1	112.9920	0.000	1	112.2343	1.243	3	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H)	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H){1|C<3>,1|C<4>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH){1|H<1>}	112.7570	0.000	1	112.7570	0.000	1	112.7570	0.000	1	112.2343	1.243	3	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])(H)	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])(H){1|C<4>,1|O<2>,2|H<1>}	N[5a](C[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>}	113.7797	0.823	3	113.7797	0.677	3	113.0429	1.229	8	113.0429	1.229	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H){1|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,3|C<3>}	112.4660	0.000	1	112.4660	0.000	1	113.0429	1.229	8	113.0429	1.229	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]C[5]HH)(CN[5a]HH)(O[5]N[5])(H){1|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]O)(CC[5]HH){1|C<4>,1|H<1>,2|C<3>}	111.6140	0.000	1	111.6140	0.000	1	113.0429	1.229	8	113.0429	1.229	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H){2|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[5]HH){1|H<1>,1|N<2>,3|C<3>}	113.3360	0.000	1	113.3360	0.000	1	113.0429	1.229	8	113.0429	1.229	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:1:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(O[5]C[5])(H){1|C<3>,1|C<4>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|H<1>,2|C<3>}	112.7940	1.742	2	112.7940	3.036	2	113.0429	1.229	8	113.0429	1.229	8	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:2:4:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C-4:N[5]-2:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(N[5]C[5])(CH3)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]C)(H)2	C[5](C[5]O[5]HH)(CN[5a]HH)(N[5]C[5])(CH3){1|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	113.7540	0.000	1	113.7540	0.000	1	113.7540	0.000	1	113.7540	0.000	1	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:4:1:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:C[5]-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5](C[5]N[5]CH)(C[5]O[5]CH)(CN[5a]HH)(H){1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<3>}	110.8950	1.450	2	110.8950	2.101	2	110.8950	2.101	2	110.8950	2.101	2	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:4:3:	3:3:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5,5]-4:C[5]-4:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO)	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	C(N[5a]C[5a,6a]C[5a])(C[5]C[5,5]C[5]C)(H)2	C[5](C[5,5]C[5,6a]C[5]N[5])(C[5]C[6a]C[5]H)(CN[5a]HH)(COO){1|C<4>,1|N<3>,1|O<1>,2|H<1>,4|C<3>}	N[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|H<1>,2|C<3>}	116.0450	0.000	1	116.0450	0.000	1	116.0450	0.000	1	116.0450	0.000	1	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:1:1:	4:4:4:4:	3:2:4:	N[5a]-3:C[5]-4:H-1:H-1:	C[5]-4:S[5]-4:C-4:C-4:	C[5a]-3:N[5a]-2:C-4:	C(N[5a]C[5a]N[5a])(C[5]C[5]S[5]C)(H)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH)	C(N[5a]C[5a]N[5a])(C[5]C[5]S[5]C)(H)2	C[5](C[5]N[4,5]CH)(S[5]C[4,5]OO)(CN[5a]HH)(CH3){1|C<3>,1|C<4>,1|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH){1|H<1>}	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	113.4760	0.000	1	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	3:4:3:3:	4:4:3:1:	4:3:2:	N[5a]-3:C[5]-4:C[6a]-3:C[6a]-3:	C-4:C[5]-4:N[5]-3:H-1:	C-4:C[5a]-3:N[5a]-2:	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H)	N[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]N[5a])	C(N[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(C[6a]C[6a]2)2	C[5](CC[6a]2N[5a])(C[5]C[5]HH)(N[5]C[5]S)(H){4|H<1>}	N[5a](CC[6a]2C[5])(C[5a]C[5a]H)(N[5a]N[5a]){1|C<3>}	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	108.6010	0.000	1	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	4:3:1:1:	3:3:4:2:	3:2:4:	C[5]-4:N[5a]-3:H-1:H-1:	C[5,6a]-3:C[5]-3:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C(C[5]C[5,6a]C[5]O)(N[5a]C[5a]N[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5a]HH)(OH)	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH)	C(C[5]C[5,6a]C[5]O)(N[5a]C[5a]N[5a])(H)2	C[5](C[5,6a]C[5,6a]C[6a])(C[5]N[5]O)(CN[5a]HH)(OH){1|C<4>,1|H<1>,2|C<3>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	113.2340	0.000	1	113.2340	0.000	1	113.2340	0.000	1	112.5320	0.986	2	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	4:3:1:1:	3:3:4:2:	3:2:4:	C[5]-4:N[5a]-3:H-1:H-1:	C[6a]-3:N[5]-3:C-4:O[5]-2:	C[5a]-3:N[5a]-2:C-4:	C(C[5]C[6a]N[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(CN[5a]HH)(O[5]C[5])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH)	C(C[5]C[6a]N[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(N[5]N[5]C)(CN[5a]HH)(O[5]C[5]){2|H<1>,3|C<3>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH){1|H<1>}	111.8300	0.000	1	111.8300	0.000	1	111.8300	0.000	1	112.5320	0.986	2	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	4:3:1:1:	3:4:2:2:	3:3:4:	C[5]-4:N[5a]-3:H-1:H-1:	C[6a]-3:C-4:O[5]-2:O[5]-2:	C[5a]-3:C[5a]-3:C-4:	C(C[5]C[6a]O[5]2)(N[5a]C[5a]2)(H)2	C[5](C[6a]C[6a]2)(CN[5a]HH)(O[5]C[5])2	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]HH)	C(C[5]C[6a]O[5]2)(N[5a]C[5a]2)(H)2	C[5](C[6a]C[6a]2)(CN[5a]HH)(O[5]C[5])2{1|Cl<1>,1|C<4>,2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5]HH){1|H<1>}	113.2858	0.637	5	113.2858	0.406	5	113.2858	0.406	5	113.2858	0.406	5	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	4:3:1:1:	3:4:4:2:	3:2:4:	C[5]-4:N[5a]-3:H-1:H-1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[5a]-3:N[5a]-2:C-4:	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH)	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5]){1|O<1>,2|C<3>,4|H<1>}	N[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<3>}	113.4500	0.000	1	113.4500	0.000	1	113.4580	0.000	2	113.4580	0.000	2	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	4:3:1:1:	3:4:4:2:	3:2:4:	C[5]-4:N[5a]-3:H-1:H-1:	C[6a]-3:C[5]-4:C-4:O[5]-2:	C[5a]-3:N[5a]-2:C-4:	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5])	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH)	C(C[5]C[6a]C[5]O[5])(N[5a]C[5a]N[5a])(H)2	C[5](C[6a]C[6a]2)(C[5]C[5]HH)(CN[5a]HH)(O[5]C[5]){1|C<4>,1|F<1>,2|C<3>,4|H<1>}	N[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[5]HH){1|H<1>}	113.4660	0.000	1	113.4660	0.000	1	113.4580	0.000	2	113.4580	0.000	2	112.3847	2.980	47	112.3847	2.980	47
490	474	813	0:SP3_SP2_SP3	C	C[5]	N[5a]	4:3:1:1:	4:4:2:1:	3:3:4:	C[5]-4:N[5a]-3:H-1:H-1:	C[5]-4:C-4:O[5]-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C(C[5]C[5]O[5]H)(N[5a]C[5a]2)(H)2	C[5](C[5]O[5]CH)(CN[5a]HH)(O[5]C[5])(H)	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH)	C(C[5]C[5]O[5]H)(N[5a]C[5a]2)(H)2	C[5](C[5]O[5]CH)(CN[5a]HH)(O[5]C[5])(H){2|C<4>}	N[5a](C[5a]C[5a]N)(C[5a]N[5a]H)(CC[5]HH){1|C<3>}	110.1997	0.541	4	110.1997	0.293	4	110.1997	0.293	4	110.1997	0.293	4	112.3847	2.980	47	112.3847	2.980	47