490	727	849	0:SP3_SP2_SP3	C	C[5a]	P[6]	3:4:1:1:	3:2:4:	4:2:2:1:	C[5a]-3:P[6]-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O[6]-2:O[6]-2:O-1:	C(C[5a]C[5a]O[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CP[6]HH)	P[6](CC[5a]HH)(O[6]C[6])2(O)	C(C[5a]C[5a]O[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CP[6]HH){2|C<3>}	P[6](CC[5a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	114.4910	0.000	1	114.4910	0.000	1	114.4910	0.000	1	114.4910	0.000	1	114.2447	0.066	3	114.2447	0.066	3
490	727	849	0:SP3_SP2_SP3	C	C[5a]	P[6]	3:4:1:1:	3:3:4:	4:2:2:1:	C[5a]-3:P[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O[6]-2:O[6]-2:O-1:	C(C[5a]C[5a,6a]C[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CP[6]HH)	P[6](CC[5a]HH)(O[6]C[6])2(O)	C(C[5a]C[5a,6a]C[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CP[6]HH){1|H<1>,2|C<3>}	P[6](CC[5a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	113.9770	0.000	1	113.9770	0.000	1	113.9770	0.000	1	114.1215	0.042	2	114.2447	0.066	3	114.2447	0.066	3
490	727	849	0:SP3_SP2_SP3	C	C[5a]	P[6]	3:4:1:1:	3:3:4:	4:2:2:1:	C[5a]-3:P[6]-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O[6]-2:O[6]-2:O-1:	C(C[5a]C[5a]N[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH)	P[6](CC[5a]HH)(O[6]C[6])2(O)	C(C[5a]C[5a]N[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH){1|C<3>,1|C<4>}	P[6](CC[5a]HH)(O[6]C[6])2(O){1|C<4>,4|H<1>}	114.2660	0.000	1	114.2660	0.000	1	114.2660	0.000	1	114.1215	0.042	2	114.2447	0.066	3	114.2447	0.066	3
490	727	854	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:4:1:1:	2:2:4:	4:4:4:1:	C[5a]-3:N[6]-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a])2(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)(H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a])2(CN[6]HH){1|H<1>}	N[6](C[6]C[6]HH)2(CC[5a]HH)(H){1|O<2>,4|H<1>}	112.5885	0.879	4	112.5885	0.773	4	112.5885	0.773	4	112.5885	0.773	4	111.8817	1.233	8	111.8817	1.233	8
490	727	854	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:4:1:1:	3:2:4:	4:4:4:1:	C[5a]-3:N[6]-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH)	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[5a]HH)(H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH){2|C<3>}	N[6](C[6]C[5a,6]HH)(C[6]C[6]HH)(CC[5a]HH)(H){1|C<3>,1|N<3>,2|H<1>}	110.7820	0.000	1	110.7820	0.000	1	111.1750	0.773	4	111.1750	0.773	4	111.8817	1.233	8	111.8817	1.233	8
490	727	854	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:4:1:1:	3:2:4:	4:4:4:1:	C[5a]-3:N[6]-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:H-1:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)(H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)(H){1|O<2>,4|H<1>}	111.3060	1.028	3	111.3060	1.056	3	111.1750	0.773	4	111.1750	0.773	4	111.8817	1.233	8	111.8817	1.233	8
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	2:2:4:	4:3:4:	N[6]-3:C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	S[6]-4:C[6]-3:C-4:	C(N[6]C[6]S[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN[6]HH)	N[6](S[6]N[6]OO)(C[6]C[6]H)(CC[5a]HH)	C(N[6]C[6]S[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN[6]HH){1|C<4>}	N[6](S[6]N[6]OO)(C[6]C[6]H)(CC[5a]HH){2|C<3>}	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	110.3980	0.000	1	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	3:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6,6a]-3:C[6]-3:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH){1|S<2>,2|C<3>,3|H<1>}	113.1675	1.042	2	113.1675	1.085	2	113.1675	1.085	2	111.7385	3.276	6	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	3:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-3:C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6]H)2(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){1|C<4>,1|H<1>}	N[6](C[6]C[6]H)2(CC[5a]HH){1|C<3>,2|H<1>}	111.1220	0.000	1	111.1220	0.000	1	111.1220	0.000	1	111.7385	3.276	6	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	3:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-3:C[6]-3:C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6]H)2(CC[5a]HH)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[6]HH){1|H<1>,1|N<3>}	N[6](C[6]C[6]H)2(CC[5a]HH){1|C<3>,2|H<1>}	110.9910	0.000	1	110.9910	0.000	1	109.9215	2.288	2	111.7385	3.276	6	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	3:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-3:C[6]-3:C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6]H)(C[6]N[6]O)(CC[5a]HH)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH){2|C<3>}	N[6](C[6]C[6]H)(C[6]N[6]O)(CC[5a]HH){1|C<3>,1|H<1>}	108.8520	0.000	1	108.8520	0.000	1	109.9215	2.288	2	111.7385	3.276	6	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	3:3:4:	N[6]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6,6a]-3:C[6]-3:C-4:	C(N[6]C[6,6a]C[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH)	C(N[6]C[6,6a]C[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH){2|C<3>}	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH){1|S<2>,2|C<3>,3|H<1>}	113.1310	0.000	1	113.1310	0.000	1	113.1310	0.000	1	111.7385	3.276	6	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	3:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-3:C[6]-4:C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6,6a]O)(C[6]N[6]CH)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH){2|H<1>}	N[6](C[6]C[6,6a]O)(C[6]N[6]CH)(CC[5a]HH){1|H<1>,2|C<3>}	113.1380	0.000	1	113.1380	0.000	1	113.1380	0.000	1	113.1380	0.000	1	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[5a]HH){1|C<4>,1|H<1>,1|N<3>,1|O<1>}	112.1980	0.000	1	112.1980	0.000	1	112.1980	0.000	1	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5,6]-4:C[6]-3:C-4:	C(C[5a]C[5a]O[5a])(N[6]C[5,6]C[6])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH)	N[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6,6a]O)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(N[6]C[5,6]C[6])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH){2|H<1>}	N[6](C[5,6]C[5,6]N[5,6]H)(C[6]C[6,6a]O)(CC[5a]HH){1|H<1>,2|C<4>,3|C<3>}	110.5130	0.000	1	110.5130	0.000	1	110.5130	0.000	1	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH)	N[6](C[6]N[6]HH)(C[6]N[6]N)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH){2|H<1>}	N[6](C[6]N[6]HH)(C[6]N[6]N)(CC[5a]HH){1|H<1>,2|C<4>}	112.7940	0.000	1	112.7940	0.000	1	112.7940	0.000	1	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6]HH)(C[6]N[6]H)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){2|H<1>}	N[6](C[6]C[6]HH)(C[6]N[6]H)(CC[5a]HH){2|C<4>,2|H<1>}	111.8295	0.217	2	111.8295	0.047	2	112.5121	0.418	7	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	N[6](C[6]C[6a]C[6]H)(C[6]N[6]S)(CC[5a]HH){4|C<3>}	112.5970	0.000	1	112.5970	0.000	1	112.5121	0.418	7	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]N[6]HH)(C[6]N[6]N)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	N[6](C[6]N[6]HH)(C[6]N[6]N)(CC[5a]HH){1|H<1>,2|C<4>}	112.2010	0.000	1	112.7450	0.592	2	112.5121	0.418	7	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]N[6]HH)(C[6]N[6]N)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	N[6](C[6]N[6]HH)(C[6]N[6]N)(CC[5a]HH){3|C<4>}	113.2890	0.000	1	112.7450	0.592	2	112.5121	0.418	7	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]O[6]HH)(C[6]N[6]N)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	N[6](C[6]O[6]HH)(C[6]N[6]N)(CC[5a]HH){2|C<4>}	112.4250	0.000	1	112.4250	0.000	1	112.5121	0.418	7	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]O[6]HH)(C[6]N[6]O)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	N[6](C[6]O[6]HH)(C[6]N[6]O)(CC[5a]HH){2|C<4>}	113.4140	0.000	1	113.4140	0.000	1	112.5121	0.418	7	112.3090	0.697	10	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6,6a]-3:C[6]-3:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH){1|H<1>,1|S<2>,3|C<3>}	109.4860	0.000	1	109.4073	0.052	3	109.4073	0.052	3	109.4073	0.052	3	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6,6a]-3:C[6]-3:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	N[6](C[6,6a]C[6,6a]C[6a])(C[6]C[6]O)(CC[5a]HH){1|S<2>,2|C<3>,3|H<1>}	109.3680	0.308	2	109.4073	0.052	3	109.4073	0.052	3	109.4073	0.052	3	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]2)(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH)	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[5a]HH)	C(C[5a]C[5a]2)(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH){1|H<1>}	N[6](C[6]C[6]CH)(C[6]C[6]O)(CC[5a]HH){1|C<4>,4|H<1>}	114.4880	0.000	1	114.4880	0.000	1	114.4880	0.000	1	113.1363	2.310	4	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH)	N[6](C[6]C[6a]N[6]H)(C[6]C[5,6,6]O)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH){2|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6]C[5,6,6]O)(CC[5a]HH){2|C<3>,2|C<4>,2|H<1>}	111.0520	0.000	1	111.0520	0.000	1	112.6857	2.246	3	113.1363	2.310	4	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:1:1:	3:3:4:	4:3:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH)	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6]O)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH){2|C<3>}	N[6](C[6]C[6a]N[6]H)(C[6]C[6,6]O)(CC[5a]HH){2|C<3>,2|C<4>,2|H<1>}	113.5025	0.699	2	113.5025	0.489	2	112.6857	2.246	3	113.1363	2.310	4	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP2	C	C[5a]	N[6]	3:3:3:1:	3:3:4:	4:3:4:	C[5a]-3:N[6]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH){2|C<3>,2|H<1>}	110.3910	0.000	1	110.3910	0.000	1	110.3910	0.000	1	110.3910	0.000	1	111.8544	2.491	26	111.8544	2.491	26
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	2:2:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN[6]HH){1|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]HH){1|N<3>,4|H<1>}	113.0680	0.000	1	113.0680	0.000	1	113.0680	0.000	1	113.0680	0.000	1	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	N[6](C[6]C[6]HH)2(CC[5a]HH){1|O<2>,4|H<1>}	111.8030	0.000	1	111.8030	0.000	1	111.8030	0.000	1	112.4591	8.272	7	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]C[5a]N[6]H)(C[6]C[6]HH)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){2|H<1>}	N[6](C[6]C[5a]N[6]H)(C[6]C[6]HH)(CC[5a]HH){1|C<3>,1|S<2>,2|C<4>,2|H<1>}	110.7565	0.104	2	110.7565	0.011	2	111.0015	0.087	4	112.4591	8.272	7	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){2|H<1>}	N[6](C[6]C[6,6a]CH)(C[6]C[6]HH)(CC[5a]HH){2|C<3>,2|H<1>}	111.3200	0.000	1	111.3200	0.000	1	111.0015	0.087	4	112.4591	8.272	7	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH){3|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]HH){1|C<4>,4|H<1>}	111.1730	0.000	1	111.1730	0.000	1	111.0015	0.087	4	112.4591	8.272	7	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]HH)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH){1|H<1>,1|O<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]HH)(CC[5a]HH){2|C<3>,2|O<2>,3|H<1>}	118.8170	0.000	1	118.8170	0.000	1	115.7025	19.400	2	112.4591	8.272	7	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH){2|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]HH){1|C<4>,4|H<1>}	112.5880	0.000	1	112.5880	0.000	1	115.7025	19.400	2	112.4591	8.272	7	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH)	N[6](C[6]C[5a]N[6]H)(C[6]C[6]HH)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH){2|H<1>}	N[6](C[6]C[5a]N[6]H)(C[6]C[6]HH)(CC[5a]HH){1|C<3>,1|N<3>,4|C<4>}	111.8400	0.915	2	111.8400	0.837	2	111.8400	0.837	2	112.4607	1.574	3	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]N[5a,6a]C[5a])(N[6]C[6]2)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN[6]HH)	N[6](C[6]C[6]HH)2(CC[5a]HH)	C(C[5a]N[5a,6a]C[5a])(N[6]C[6]2)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN[6]HH){1|H<1>,4|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]HH){1|O<2>,4|H<1>}	113.7020	0.000	1	113.7020	0.000	1	113.7020	0.000	1	112.4607	1.574	3	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:3:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]CH)	N[6](C[6]C[6]HH)2(CC[5a]CH)	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]CH){2|C<3>}	N[6](C[6]C[6]HH)2(CC[5a]CH){1|C<4>,4|H<1>}	109.1215	0.405	2	109.1215	0.164	2	109.1215	0.164	2	109.1215	0.164	2	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:3:1:	3:3:4:	4:3:4:	C[5a]-3:N[6]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6]-4:C[6]-3:C-4:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH)	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH){1|C<4>,1|H<1>,2|C<3>}	N[6](C[6]C[6]HH)(C[6]C[6]O)(CC[5a]CH){2|C<3>,2|H<1>}	110.3110	0.000	1	110.3110	0.000	1	110.3110	0.000	1	110.3110	0.000	1	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:3:1:	3:3:4:	4:4:4:	C[5a]-3:C[6a]-3:N[6]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:C[6]-4:C[6]-4:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(N[6]C[6]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]N[6]H)	N[6](CC[5a]C[6a]H)(C[6]C[6]HH)2	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(N[6]C[6]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]N[6]H){1|H<1>,5|C<3>}	N[6](CC[5a]C[6a]H)(C[6]C[6]HH)2{1|O<2>,4|H<1>}	113.0260	0.000	1	113.0260	0.000	1	113.0260	0.000	1	113.0260	0.000	1	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:3:3:	4:3:2:	4:4:4:	C[5a]-3:C[6a]-3:C[6a]-3:N[6]-3:	C-4:C[5a]-3:N[5a]-2:	C-4:C[6]-4:C[6]-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(N[6]C[6]2)	C[5a](CC[6a]2N[6])(C[5a]N[5a]C)(N[5a]N[5a])	N[6](CC[5a]C[6a]2)(C[6]C[6]HH)2	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(N[6]C[6]2)	C[5a](CC[6a]2N[6])(C[5a]N[5a]C)(N[5a]N[5a]){1|C<3>}	N[6](CC[5a]C[6a]2)(C[6]C[6]HH)2{1|O<2>,4|H<1>}	110.1280	0.000	1	110.1280	0.000	1	110.1280	0.000	1	110.1280	0.000	1	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:4:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[5a]CH)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){2|H<1>}	N[6](C[6]C[6a]C[6]H)(C[6]C[6]CH)(CC[5a]CH){1|O<1>,1|O<2>,2|C<3>,2|H<1>}	113.4040	0.000	1	113.4040	0.000	1	113.2975	0.023	2	113.2975	0.023	2	111.9982	4.916	18	111.9982	4.916	18
490	727	856	0:SP3_SP2_SP3	C	C[5a]	N[6]	3:3:4:1:	3:2:4:	4:4:4:	C[5a]-3:N[6]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6]-4:C[6]-4:C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	N[6](C[6]C[6]HH)2(CC[5a]CH)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){1|C<4>,1|H<1>}	N[6](C[6]C[6]HH)2(CC[5a]CH){1|O<2>,4|H<1>}	113.1910	0.000	1	113.1910	0.000	1	113.2975	0.023	2	113.2975	0.023	2	111.9982	4.916	18	111.9982	4.916	18
490	727	880	0:SP3_SP2_SP3	C	C[5a]	Si	3:4:1:1:	3:2:4:	4:4:4:4:	C[5a]-3:Si-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:C-4:	C(C[5a]C[5a]O[5a])(SiC3)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CSiHH)	Si(CC[5a]HH)(CH3)3	C(C[5a]C[5a]O[5a])(SiC3)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CSiHH){3|C<3>}	Si(CC[5a]HH)(CH3)3	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1	116.0800	0.000	1
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:3:4:1:	3:2:4:	4:1:1:1:	C[5a]-3:C[5a]-3:N-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5a]N[5a]2)2(NH3)(H)	C[5a](N[5a]N[5a]Pd)(N[5a]N[5a])(CC[5a]HN)	N(CC[5a]2H)(H)3	C(C[5a]N[5a]2)2(NH3)(H)	C[5a](N[5a]N[5a]Pd)(N[5a]N[5a])(CC[5a]HN)	N(CC[5a]2H)(H)3	109.8525	0.579	2	109.8525	0.335	2	109.8525	0.335	2	109.8525	0.335	2	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:1:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a]O[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(H)3	C(C[5a]C[5a]O[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(H)3	112.1970	0.000	1	112.1970	0.000	1	112.1970	0.000	1	111.9205	0.178	4	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:1:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5a]C[5a]S[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(H)3	C(C[5a]C[5a]S[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(H)3	111.5750	0.214	2	111.5750	0.046	2	111.5750	0.046	2	111.9205	0.178	4	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:1:1:1:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:H-1:H-1:	C(C[5a]N[5a]2)(NH3)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)(H)3	C(C[5a]N[5a]2)(NH3)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)(H)3	112.3350	0.000	1	112.3350	0.000	1	112.3350	0.000	1	111.9205	0.178	4	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN)	N(CC[5a]HH)(CCCH)(H)2	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CCCH)(H)2	110.4960	0.000	1	110.4960	0.000	1	110.4960	0.000	1	112.2764	1.850	17	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC3)(H)2	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<3>,1|H<1>}	N(CC[5a]HH)(CC3)(H)2	111.0240	0.000	1	110.4320	0.701	2	110.4320	0.701	2	112.2764	1.850	17	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC3)(H)2	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|H<1>,1|I<1>}	N(CC[5a]HH)(CC3)(H)2	109.8400	0.000	1	110.4320	0.701	2	110.4320	0.701	2	112.2764	1.850	17	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CCHH)(H)2	112.8977	1.285	7	112.8556	1.429	8	112.8252	1.020	13	112.2764	1.850	17	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CCHH)(H)2	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CCHH)(H)2	112.5610	0.000	1	112.8556	1.429	8	112.8252	1.020	13	112.2764	1.850	17	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]HH)(H)2	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	N(CC[5a]HH)(CC[6a]HH)(H)2	112.7764	0.744	5	112.7764	0.554	5	112.8252	1.020	13	112.2764	1.850	17	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]N[5a]2)(NCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	N(CC[5a]HH)(CC[5]HH)(H)2	C(C[5a]N[5a]2)(NCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	N(CC[5a]HH)(CC[5]HH)(H)2	110.6120	0.000	1	110.6120	0.000	1	110.6120	0.000	1	112.2764	1.850	17	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:2:4:	4:4:4:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-4:H-1:	C(C[5a]C[5a]O[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(CH3)2(H)	C(C[5a]C[5a]O[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CH3)2(H)	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	113.0930	0.000	1	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN)	N(CC[5a]HH)(CC3)(H)2	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN){1|H<1>}	N(CC[5a]HH)(CC3)(H)2	111.9790	0.000	1	111.9790	0.000	1	112.2375	0.134	2	112.0995	1.877	4	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]N[5a]C)2(CHHN)	N(CC[5a]HH)(CCCH)(H)2	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]N[5a]C)2(CHHN){1|H<1>}	N(CC[5a]HH)(CCCH)(H)2	112.4960	0.000	1	112.4960	0.000	1	112.2375	0.134	2	112.0995	1.877	4	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CC[6]HH)(H)2	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6]HH)(H)2	113.6080	0.000	1	113.6080	0.000	1	111.9615	5.422	2	112.0995	1.877	4	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:1:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CCCH)(H)2	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	N(CC[5a]HH)(CCCH)(H)2	110.3150	0.000	1	110.3150	0.000	1	111.9615	5.422	2	112.0995	1.877	4	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[5a]-3:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHHN)	N(CC[5a]HH)(CH3)2(H)	C(C[5a]C[5a,6a]C[5a])(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHHN){1|C<4>,1|H<1>,2|C<3>}	N(CC[5a]HH)(CH3)2(H)	113.3780	0.000	1	113.3780	0.000	1	113.3780	0.000	1	113.3650	1.294	8	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)(CH3)2(H)	C(C[5a]C[5a]N[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)(CH3)2(H)	114.8915	0.566	2	114.8915	0.321	2	113.3465	1.810	6	113.3650	1.294	8	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[5a]C[5a]N[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	N(CC[5a]HH)2(CH3)(H)	C(C[5a]C[5a]N[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	N(CC[5a]HH)2(CH3)(H)	112.5740	0.723	4	112.5740	0.522	4	113.3465	1.810	6	113.3650	1.294	8	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:4:1:	C[5a]-3:N-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:H-1:	C(C[5a]N[5a,6a]C[5a])(NCCH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN)	N(CC[5a]HH)(CH3)2(H)	C(C[5a]N[5a,6a]C[5a])(NCCH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN){1|N<2>,4|C<3>}	N(CC[5a]HH)(CH3)2(H)	113.4630	0.000	1	113.4630	0.000	1	113.4630	0.000	1	113.3650	1.294	8	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:4:4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[5a]C[5a]2)(NC3)(H)2	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(CHHN)	N(CC[5a]HH)(CCHH)2(CH3)	C(C[5a]C[5a]2)(NC3)(H)2	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(CHHN){1|C<3>}	N(CC[5a]HH)(CCHH)2(CH3)	114.2770	0.000	1	114.2770	0.000	1	114.2770	0.000	1	115.2170	1.767	2	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:1:1:	3:3:4:	4:4:4:4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(NC3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N(CC[5a]HH)(CH3)3	C(C[5a]C[5a]N[5a])(NC3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(CC[5a]HH)(CH3)3	116.1570	0.000	1	116.1570	0.000	1	116.1570	0.000	1	115.2170	1.767	2	112.3225	2.780	40	112.3225	2.780	40
490	727	892	0:SP3_SP2_SP3	C	C[5a]	N	3:4:4:1:	3:2:4:	4:4:1:1:	C[5a]-3:C-4:N-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:H-1:H-1:	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN)	N(CC[5a]CH)(CCHH)(H)2	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN){2|H<1>}	N(CC[5a]CH)(CCHH)(H)2	108.9840	0.232	2	108.9840	0.054	2	108.9840	0.054	2	108.9840	0.054	2	112.3225	2.780	40	112.3225	2.780	40
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CHHO){2|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.4220	0.000	1	107.4220	0.000	1	107.4220	0.000	1	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO){1|C<3>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	107.3200	0.154	3	107.3200	0.024	3	108.6526	5.248	15	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO){1|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	110.0803	2.599	7	110.0803	6.756	7	108.6526	5.248	15	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO){1|C<3>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	106.1750	0.163	2	106.1750	0.026	2	108.6526	5.248	15	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO){1|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.9780	0.000	1	108.3057	0.311	3	108.6526	5.248	15	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO){1|S<2>}	O(C[6a]C[6a]2)(CC[5a]HH)	108.4695	0.680	2	108.3057	0.311	3	108.6526	5.248	15	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.3952	0.641	6	107.3952	0.411	6	107.0703	1.194	12	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO){1|C<3>,1|N<2>}	O(C[6a]C[6a]2)(CC[5a]HH)	106.2013	0.658	4	106.2013	0.433	4	107.0703	1.194	12	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|N<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	106.2590	0.000	1	107.8335	4.958	2	107.0703	1.194	12	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|S<2>}	O(C[6a]C[6a]2)(CC[5a]HH)	109.4080	0.000	1	107.8335	4.958	2	107.0703	1.194	12	107.9305	3.836	28	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	4:2:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:N-2:	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(NC)	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|N<3>}	O(CC[5a]HH)(NC)	111.3130	0.000	1	112.1330	1.345	2	112.1330	1.345	2	112.1330	1.345	2	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	2:2:4:	4:2:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:N-2:	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(NC)	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|O<2>}	O(CC[5a]HH)(NC)	112.9530	0.000	1	112.1330	1.345	2	112.1330	1.345	2	112.1330	1.345	2	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6]C[6]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(C[6]C[6]2)(CC[5a]HH)	106.2290	0.000	1	106.2290	0.000	1	106.2290	0.000	1	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CHHO)	O(C[6a]C[6a]N[6a])(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CHHO){1|H<1>,2|C<3>}	O(C[6a]C[6a]N[6a])(CC[5a]HH)	111.3790	0.000	1	111.3790	0.000	1	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.4965	0.334	2	107.4965	0.112	2	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6a]C[5a,6a]C[6a])(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	O(C[6a]C[5a,6a]C[6a])(CC[5a]HH)	109.8450	0.000	1	109.8450	0.000	1	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	106.5825	0.045	2	107.8385	6.236	4	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	109.0945	3.521	2	107.8385	6.236	4	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.2867	1.455	4	108.8351	4.738	18	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(C[6a]C[6a]2)(CC[5a]HH)	109.2775	2.182	14	108.8351	4.738	18	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	106.6135	0.568	2	106.6135	0.322	2	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|H<1>}	O(C[6a]C[6a]2)(CC[5a]HH)	108.8870	1.807	2	108.8870	3.267	2	108.5868	4.346	30	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){2|H<1>}	O(C[6a]C[6a]2)(CC[5a]HH)	109.0040	0.000	1	109.0040	0.000	1	107.9052	0.707	5	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	O(C[6a]C[5a,6a]C[6a])(CC[5a]HH)	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<4>}	O(C[6a]C[5a,6a]C[6a])(CC[5a]HH)	107.8935	0.954	2	107.8935	0.910	2	107.9052	0.707	5	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.3675	0.366	2	107.3675	0.134	2	107.9052	0.707	5	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){2|C<4>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.1510	0.000	1	107.1510	0.000	1	110.9223	11.456	12	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.3540	0.000	1	107.3540	0.000	1	110.9223	11.456	12	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHO){1|O<1>}	O(C[6a]C[6a]2)(CC[5a]HH)	111.6562	3.226	10	111.6562	10.408	10	110.9223	11.456	12	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a,5a]N[5a])(OC[6a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a,5a]N[5a])(OC[6a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.7870	0.000	1	107.7870	0.000	1	107.7870	0.000	1	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a,6]N[5a])(OC[6a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	C(C[5a]N[5a,6]N[5a])(OC[6a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	109.1880	0.000	1	109.1880	0.000	1	109.2940	0.269	4	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a,6]N[5a])(OC[6a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a,6]N[5a])(OC[6a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	O(C[6a]C[6a]2)(CC[5a]HH)	109.3293	0.629	3	109.3293	0.396	3	109.2940	0.269	4	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	108.4220	0.000	1	108.4220	0.000	1	109.1676	10.825	24	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	107.1375	0.823	4	107.1375	0.677	4	109.1676	10.825	24	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO){2|H<1>}	O(C[6a]C[6a]2)(CC[5a]HH)	111.4256	3.513	10	111.4256	12.338	10	109.1676	10.825	24	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CHHO){1|S<2>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]HH)	105.8870	0.000	1	105.8870	0.000	1	109.1676	10.825	24	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO){1|S<2>,2|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	108.6780	3.368	4	108.7016	8.512	5	109.1676	10.825	24	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO){3|C<3>}	O(C[6a]C[6a]2)(CC[5a]HH)	108.7960	0.000	1	108.7016	8.512	5	109.1676	10.825	24	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	106.4667	0.213	3	106.4667	0.046	3	109.1676	10.825	24	109.0833	7.497	77	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:2:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:N-2:	C(C[5a]C[5a]N[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(NC)	C(C[5a]C[5a]N[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(NC)	111.8450	0.000	1	111.8450	0.000	1	111.8450	0.000	1	112.5266	0.369	5	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:2:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:N-2:	C(C[5a]C[5a]O[5a])(ON)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	O(CC[5a]HH)(NC)	C(C[5a]C[5a]O[5a])(ON)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(NC)	112.7270	0.926	2	112.7270	0.858	2	112.7270	0.858	2	112.5266	0.369	5	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:2:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:N-2:	C(C[5a]C[5a]S[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(NC)	C(C[5a]C[5a]S[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	O(CC[5a]HH)(NC)	112.6670	0.182	2	112.6670	0.033	2	112.6670	0.033	2	112.5266	0.369	5	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(CC[6a]O)	111.8810	0.000	1	109.0175	16.399	2	109.3759	3.473	7	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CC[6a]O)	106.1540	0.000	1	109.0175	16.399	2	109.3759	3.473	7	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CCO)	110.5020	0.000	1	110.5020	0.000	1	109.3759	3.473	7	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CC[6]O)	110.0010	0.000	1	110.0010	0.000	1	109.3759	3.473	7	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(CC[6a]O)	109.7750	0.000	1	109.0310	1.084	3	109.3759	3.473	7	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CC[6a]O)	108.6590	1.157	2	109.0310	1.084	3	109.3759	3.473	7	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHO){1|C<3>,1|N<3>}	O(CC[5a]HH)(CCO)	107.6555	0.524	2	107.6555	0.275	2	106.8341	6.423	10	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	O(CC[5a]HH)(CC[6a]O)	113.5110	0.000	1	113.5110	0.000	1	106.8341	6.423	10	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	O(CC[5a]HH)(CNO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(CNO)	105.6453	0.585	6	105.6453	0.342	6	106.8341	6.423	10	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(CC[6a]O)	105.6470	0.000	1	105.6470	0.000	1	106.8341	6.423	10	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]S[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(COO)	C(C[5a]C[5a]S[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	O(CC[5a]HH)(COO)	112.6940	0.000	1	112.6940	0.000	1	112.6940	0.000	1	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)(CCO)	108.9100	0.000	1	108.9100	0.000	1	108.9100	0.000	1	108.1882	7.093	19	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6]-3:C-4:	C(C[5a]C[5a]2)(OC[6])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO)	O(C[6]C[6]O[6])(CC[5a]HH)	C(C[5a]C[5a]2)(OC[6])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO){1|C<4>}	O(C[6]C[6]O[6])(CC[5a]HH)	111.5030	0.000	1	111.5030	0.000	1	111.5030	0.000	1	109.2218	3.324	6	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]2)(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]2)(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	110.1770	0.000	1	110.1770	0.000	1	110.1770	0.000	1	109.2218	3.324	6	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	109.8030	0.345	2	109.8030	0.119	2	108.4128	2.628	4	109.2218	3.324	6	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	O(C[6a]C[6a]2)(CC[5a]HH)	107.0225	0.186	2	107.0225	0.035	2	108.4128	2.628	4	109.2218	3.324	6	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a,6]C[5a])(OC)(H)2	C[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]N[5a]H)(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a,6]C[5a])(OC)(H)2	C[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]N[5a]H)(CHHO){1|C<3>,1|H<1>,3|C<4>}	O(CC[5a]HH)(CC[6a]O)	109.7570	0.000	1	109.7570	0.000	1	109.7570	0.000	1	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO){1|C<4>}	O(CC[5a]HH)(CCO)	111.5055	0.141	2	111.5055	0.020	2	110.4148	2.397	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO){2|H<1>}	O(CC[5a]HH)(CCO)	111.5220	0.000	1	111.5220	0.000	1	110.4148	2.397	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO)	O(CC[5a]HH)(CC[3]O)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO){1|C<4>}	O(CC[5a]HH)(CC[3]O)	109.2970	0.000	1	109.2970	0.000	1	110.4148	2.397	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO){1|C<4>,2|C<3>}	O(CC[5a]HH)(CCO)	108.2440	0.000	1	108.2440	0.000	1	110.4148	2.397	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	O(CC[5a]HH)(CCO)	107.2250	0.000	1	107.2250	0.000	1	107.5870	0.793	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	O(CC[5a]HH)(CC[6a]O)	108.1170	0.000	1	108.1170	0.000	1	107.5870	0.793	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	O(CC[5a]HH)(CCO)	106.6250	0.000	1	106.6250	0.000	1	107.5870	0.793	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	O(CC[5a]HH)(CC[6a]O)	107.1120	0.000	1	107.1120	0.000	1	107.5870	0.793	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO)	O(CC[5a]HH)(CC[5a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO){1|H<1>}	O(CC[5a]HH)(CC[5a]O)	108.8560	0.000	1	108.8560	0.000	1	107.5870	0.793	5	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CHHO){2|C<3>,2|N<2>}	O(CC[5a]HH)(CC[6a]O)	105.8770	0.000	1	105.8770	0.000	1	106.5370	2.278	4	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO){2|C<3>,2|N<2>}	O(CC[5a]HH)(CC[6a]O)	104.7440	0.000	1	104.7440	0.000	1	106.5370	2.278	4	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO)	O(CC[5a]HH)(CCO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO){4|C<3>}	O(CC[5a]HH)(CCO)	107.4670	0.000	1	107.4670	0.000	1	106.5370	2.278	4	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(CC[6a]O)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHHO){2|C<3>}	O(CC[5a]HH)(CC[6a]O)	108.0600	0.000	1	108.0600	0.000	1	106.5370	2.278	4	108.3943	4.209	15	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:4:1:	3:2:4:	3:4:	C[5a]-3:O-2:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	O(C[6a]C[6a,6a]C[6a])(CC[5a]CH)	C(C[5a]C[5a]S[5a])(OC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	O(C[6a]C[6a,6a]C[6a])(CC[5a]CH)	110.3350	0.000	1	110.3350	0.000	1	110.3350	0.000	1	112.3505	8.124	2	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:4:1:	3:2:4:	3:4:	C[5a]-3:O-2:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	Ge[6]-3:C-4:	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	O(Ge[6]N[6]2)(CC[5a]CH)	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	O(Ge[6]N[6]2)(CC[5a]CH)	114.3660	0.000	1	114.3660	0.000	1	114.3660	0.000	1	112.3505	8.124	2	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:2:4:4:	3:2:4:	3:4:	C[5a]-3:O-2:C-4:C-4:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO)	O(C[6a]C[6a]2)(CC[5a]CC)	C(C[5a]C[5a]S[5a])(OC[6a])(CH3)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCO){1|H<1>,1|N<3>}	O(C[6a]C[6a]2)(CC[5a]CC)	106.2370	0.000	1	106.2370	0.000	1	106.2370	0.000	1	106.2370	0.000	1	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:3:2:1:	3:2:4:	4:3:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|Br<1>,1|H<1>}	O(CC[5a]CH)(CC[6a]O)	106.9613	1.372	4	106.9613	1.882	4	106.9613	1.882	4	106.9613	1.882	4	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:3:2:1:	3:3:4:	4:3:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HO)	O(CC[5a]C[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]C[6a]H)(CCO)	107.1880	0.000	1	107.1880	0.000	1	106.9270	0.136	2	106.7800	0.133	3	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:3:2:1:	3:3:4:	4:3:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	O(CC[5a]C[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){1|H<1>,3|C<3>}	O(CC[5a]C[6a]H)(CCO)	106.6660	0.000	1	106.6660	0.000	1	106.9270	0.136	2	106.7800	0.133	3	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:3:2:1:	3:3:4:	4:3:	C[5a]-3:C[6a]-3:O-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	O(CC[5a]C[6a]H)(CCO)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	O(CC[5a]C[6a]H)(CCO)	106.4860	0.000	1	106.4860	0.000	1	106.4860	0.000	1	106.7800	0.133	3	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:3:3:2:	4:3:2:	4:3:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	C-4:C[5a]-3:N[5a]-2:	C-4:C-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(OC)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]C)(N[5a]N[5a])	O(CC[5a]2C[6a])(CC[6a]O)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(OC)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]C)(N[5a]N[5a]){1|C<4>,1|H<1>}	O(CC[5a]2C[6a])(CC[6a]O)	104.1090	2.193	2	104.1090	4.811	2	104.1090	4.811	2	104.1090	4.811	2	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:3:3:2:	4:3:3:	4:3:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	C-4:C[5a]-3:N[5a]-3:	C-4:C-3:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(OC)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]C)(N[5a]N[5a]C)	O(CC[5a]2C[6a])(CC[6a]O)	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(OC)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]C)(N[5a]N[5a]C){1|H<1>}	O(CC[5a]2C[6a])(CC[6a]O)	107.2767	3.469	4	107.2767	12.031	4	107.2767	12.031	4	107.2767	12.031	4	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:4:2:1:	3:2:4:	4:3:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(CCO)	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	O(CC[5a]CH)(CCO)	110.5980	0.000	1	110.5980	0.000	1	109.6170	1.925	2	110.0847	1.618	3	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:4:2:1:	3:2:4:	4:3:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(CC[6a]O)	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<3>,1|H<1>}	O(CC[5a]CH)(CC[6a]O)	108.6360	0.000	1	108.6360	0.000	1	109.6170	1.925	2	110.0847	1.618	3	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	3:4:2:1:	3:2:4:	4:3:	C[5a]-3:P-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP)	O(CC[5a]HP)(CCO)	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP){2|H<1>}	O(CC[5a]HP)(CCO)	111.0200	0.000	1	111.0200	0.000	1	111.0200	0.000	1	110.0847	1.618	3	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP2	C	C[5a]	O	4:3:2:1:	3:3:4:	4:3:	C[6]-4:C[5a]-3:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[6]C[6,6]C[6]C)(C[5a]C[5a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	O(CC[5a]C[6]H)(CCO)	C(C[6]C[6,6]C[6]C)(C[5a]C[5a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	O(CC[5a]C[6]H)(CCO)	109.2685	0.064	2	109.2685	0.004	2	109.2685	0.004	2	109.2685	0.004	2	108.7308	6.875	173	108.7308	6.875	173
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	2:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)(H)	111.8410	0.160	3	111.8410	0.026	3	111.0834	1.155	5	111.3918	1.494	6	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	2:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(H)	109.9470	0.512	2	109.9470	0.262	2	111.0834	1.155	5	111.3918	1.494	6	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	2:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]S[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]N[5a]S[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)(H)	112.9340	0.000	1	112.9340	0.000	1	112.9340	0.000	1	111.3918	1.494	6	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	2:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:N-3:	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(NOO)	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CHHO){1|H<1>,1|N<2>}	O(CC[5a]HH)(NOO)	105.6840	0.000	1	105.6840	0.000	1	105.6840	0.000	1	105.6840	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	N[6]-3:C-4:	C(C[5a]N[5a]2)(ON[6])(H)2	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CHHO)	O(N[6]C[6]2)(CC[5a]HH)	C(C[5a]N[5a]2)(ON[6])(H)2	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CHHO){2|C<3>}	O(N[6]C[6]2)(CC[5a]HH)	108.0665	0.719	2	108.0665	0.517	2	108.0665	0.517	2	108.0665	0.517	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a,6]O[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a,6]O[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHHO){1|C<3>,1|O<2>,2|H<1>}	O(CC[5a]HH)(H)	108.0115	1.897	2	108.0115	3.599	2	108.0115	3.599	2	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a,6]S[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a,6]S[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHO){1|C<4>,1|H<1>,1|O<2>}	O(CC[5a]HH)(H)	110.4910	0.000	1	110.4910	0.000	1	110.4910	0.000	1	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)(H)	111.8360	0.000	1	111.8360	0.000	1	111.3918	1.555	23	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(H)	111.2530	0.000	1	110.2580	3.956	5	111.3918	1.555	23	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|N<3>}	O(CC[5a]HH)(H)	110.0093	2.205	4	110.2580	3.956	5	111.3918	1.555	23	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO){2|H<1>}	O(CC[5a]HH)(H)	110.4800	0.000	1	110.4800	0.000	1	111.3918	1.555	23	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(H)	111.5451	0.831	9	111.7349	0.617	14	111.3918	1.555	23	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(H)	112.0764	0.630	5	111.7349	0.617	14	111.3918	1.555	23	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(H)	112.0590	0.607	2	112.0590	0.368	2	111.3918	1.555	23	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CHHO){2|C<3>}	O(CC[5a]HH)(H)	109.9600	1.256	3	109.9600	1.577	3	112.2292	2.187	16	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<3>,1|H<1>}	O(CC[5a]HH)(H)	112.3022	0.842	6	112.7264	1.394	8	112.2292	2.187	16	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	O(CC[5a]HH)(H)	113.0250	0.000	1	112.7264	1.394	8	112.2292	2.187	16	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){2|H<1>}	O(CC[5a]HH)(H)	114.9730	0.000	1	112.7264	1.394	8	112.2292	2.187	16	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(H)	112.6390	0.812	2	112.6390	0.659	2	112.2292	2.187	16	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(H)	112.8993	0.256	3	112.8993	0.066	3	112.2292	2.187	16	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CHHO){2|C<4>,3|H<1>}	O(CC[5a]HH)(H)	111.9680	0.072	2	111.9680	0.005	2	112.3925	1.615	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|C<4>}	O(CC[5a]HH)(H)	113.2405	0.182	2	112.5340	2.164	6	112.3925	1.615	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|H<1>}	O(CC[5a]HH)(H)	113.9700	0.000	1	112.5340	2.164	6	112.3925	1.615	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	O(CC[5a]HH)(H)	111.5843	1.584	3	112.5340	2.164	6	112.3925	1.615	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)(H)	110.5260	0.000	1	110.5260	0.000	1	111.6125	0.530	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)(H)	112.1250	0.387	2	112.1250	0.150	2	111.6125	0.530	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(H)	111.8985	0.346	4	111.8985	0.119	4	111.6125	0.530	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO)	O(CC[5a]HH)(H)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO){1|N<3>}	O(CC[5a]HH)(H)	110.5300	0.000	1	110.5300	0.000	1	111.6125	0.530	8	111.6592	2.189	58	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:N-3:	C(C[5a]C[5a]O[5a])(ON)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	O(CC[5a]HH)(NOO)	C(C[5a]C[5a]O[5a])(ON)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(NOO)	112.3950	0.000	1	112.3950	0.000	1	112.3950	0.000	1	111.7005	0.965	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:N-3:	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO)	O(CC[5a]HH)(NOO)	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO){1|N<3>}	O(CC[5a]HH)(NOO)	111.0060	0.000	1	111.0060	0.000	1	111.0060	0.000	1	111.7005	0.965	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	B[6]-4:C-4:	C(C[5a]C[5a]N[5a])(OB[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(B[6]N[5a,6]2O)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OB[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(B[6]N[5a,6]2O)(CC[5a]HH)	113.4285	0.952	4	113.4285	0.906	4	113.4285	0.906	4	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHO){1|C<3>,1|C<4>,1|N<3>}	O(CC[5a]HH)(CCHH)	112.7150	0.195	2	112.7150	0.038	2	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CC[6a]HH)	106.8500	0.000	1	106.8500	0.000	1	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CCCH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CCCH)	112.5960	0.000	1	112.5960	0.000	1	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CCHH)	111.1570	0.000	1	111.1570	0.000	1	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[5]HH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CC[5]HH)	111.3020	2.541	2	111.3020	6.458	2	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(CC[6a]HH)	109.4460	0.000	1	109.3000	0.043	2	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(CC[5a]HH)(CC[6a]HH)	109.1540	0.000	1	109.3000	0.043	2	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(CH3)	113.1990	0.000	1	113.1990	0.000	1	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	O(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|N<3>}	O(CC[5a]HH)(CH3)	110.0840	0.457	2	110.0840	0.209	2	110.8837	4.067	12	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[5]-4:C-4:	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	112.5067	1.394	3	112.5067	1.943	3	112.5067	1.943	3	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6]-4:C-4:	C(C[5a]C[5a]N[5a])(OC[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	O(C[6]C[6]2H)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	O(C[6]C[6]2H)(CC[5a]HH)	109.2813	1.183	7	109.2813	1.400	7	109.2813	1.400	7	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHO)	O(CC[5a]HH)(CH3)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHO){1|C<3>,1|N<3>}	O(CC[5a]HH)(CH3)	110.6560	0.000	1	110.6560	0.000	1	111.9975	3.599	2	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CHHO)	O(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CHHO){1|C<3>}	O(CC[5a]HH)(CC[6a]HH)	113.3390	0.000	1	113.3390	0.000	1	111.9975	3.599	2	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5]-4:C-4:	C(C[5a]C[5a]O[5a])(OC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(OC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<4>}	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	109.1720	0.000	1	109.1720	0.000	1	109.1720	0.000	1	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)(CC[6a]CH)	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)(CC[6a]CH)	113.2160	0.000	1	113.2160	0.000	1	112.1360	2.263	5	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	O(CC[5a]HH)2	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	O(CC[5a]HH)2	111.8660	1.591	4	111.8660	2.532	4	112.1360	2.263	5	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[5]-4:C-4:	C(C[5a]N[5a]2)(OC[5])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	C(C[5a]N[5a]2)(OC[5])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHO)	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	109.4840	0.000	1	109.4840	0.000	1	109.4840	0.000	1	111.1468	4.028	35	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHO){1|H<1>,1|S<4>,2|C<3>}	O(CC[5a]HH)(H)	112.5880	0.000	1	112.5880	0.000	1	112.7537	0.603	4	112.3242	2.717	8	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO){2|C<3>,2|H<1>}	O(CC[5a]HH)(H)	112.8090	0.941	3	112.8090	0.886	3	112.7537	0.603	4	112.3242	2.717	8	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]2)(OH)(H)2	C[5a](C[5a]N[5a]C)2(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]2)(OH)(H)2	C[5a](C[5a]N[5a]C)2(CHHO){1|H<1>}	O(CC[5a]HH)(H)	111.4650	0.000	1	111.4650	0.000	1	111.4650	0.000	1	112.3242	2.717	8	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHHO){1|C<3>}	O(CC[5a]HH)(H)	113.5690	0.000	1	113.5690	0.000	1	112.0380	7.743	3	112.3242	2.717	8	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(H)	108.8260	0.000	1	108.8260	0.000	1	112.0380	7.743	3	112.3242	2.717	8	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:1:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO)	O(CC[5a]HH)(H)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO){1|C<4>}	O(CC[5a]HH)(H)	113.7190	0.000	1	113.7190	0.000	1	112.0380	7.743	3	112.3242	2.717	8	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]2)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a,6a]2)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHHO){2|H<1>,4|C<3>}	O(CC[5a]HH)(CCHH)	113.9760	0.000	1	113.9760	0.000	1	113.9760	0.000	1	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO)	O(CC[5a]HH)(CH3)	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO){1|C<4>,1|H<1>,4|C<3>}	O(CC[5a]HH)(CH3)	109.3590	0.000	1	109.3590	0.000	1	112.1337	5.774	3	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CHHO){1|H<1>,4|C<3>}	O(CC[5a]HH)(CCHH)	113.5210	0.000	2	113.5210	0.000	2	112.1337	5.774	3	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO)	O(CC[5a]HH)(CH3)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO){1|C<4>}	O(CC[5a]HH)(CH3)	108.3900	0.000	1	108.3900	0.000	1	109.9854	7.474	18	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CHHO){1|C<4>,1|N<3>,2|C<3>}	O(CC[5a]HH)(CCHH)	113.3810	0.000	1	113.3810	0.000	1	109.9854	7.474	18	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(CHHO){1|H<1>,2|C<3>}	O(CC[5a]HH)(CCHH)	108.5568	0.746	10	108.5568	0.557	10	109.9854	7.474	18	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHO)	O(CC[5a]HH)2	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHO){1|C<3>,1|H<1>,1|S<2>}	O(CC[5a]HH)2	114.1690	1.527	4	114.1690	2.331	4	109.9854	7.474	18	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CHHO)	O(CC[5a]HH)(CC[6a]CH)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CHHO){1|H<1>}	O(CC[5a]HH)(CC[6a]CH)	107.8610	1.242	2	107.8610	1.542	2	109.9854	7.474	18	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:Si-4:	C(C[5a]C[5a]2)(OSi)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO)	O(CC[5a]HH)(SiC3)	C(C[5a]C[5a]2)(OSi)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO){1|C<4>,2|C<3>}	O(CC[5a]HH)(SiC3)	109.4640	0.000	1	109.4640	0.000	1	109.4640	0.000	1	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO)	O(CC[5a]HH)2	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	O(CC[5a]HH)2	111.1670	0.000	1	111.1670	0.000	1	112.1544	15.636	9	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO)	O(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO){4|C<3>}	O(CC[5a]HH)(CC[6a]HH)	116.6665	2.890	2	116.6665	8.352	2	112.1544	15.636	9	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO){1|C<4>,1|H<1>}	O(CC[5a]HH)(CCHH)	113.4085	0.104	2	113.4085	0.011	2	112.1544	15.636	9	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO)	O(CC[5a]HH)(CH3)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO){1|O<2>}	O(CC[5a]HH)(CH3)	112.4650	0.000	1	112.4650	0.000	1	112.1544	15.636	9	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(CCHH)	113.1760	0.000	1	113.1760	0.000	1	112.1544	15.636	9	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(CC[5]HH)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	O(CC[5a]HH)(CC[5]HH)	106.2160	0.470	2	106.2160	0.220	2	112.1544	15.636	9	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:Si-4:	C(C[5a]C[5a]N[5a])(OSi)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO)	O(CC[5a]HH)(SiC3)	C(C[5a]C[5a]N[5a])(OSi)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO){2|H<1>}	O(CC[5a]HH)(SiC3)	113.1310	0.000	1	113.1310	0.000	1	113.1310	0.000	1	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5]-4:C-4:	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	O(C[5]C[5,5]C[5]H)(CC[5a]HH)	113.2350	0.385	2	113.2350	0.148	2	113.2350	0.148	2	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:2:1:1:	3:3:4:	4:4:	C[5a]-3:O-2:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO)	O(CC[5a]HH)(CCHH)	C(C[5a]N[5a,6a]C[5a])(OC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO){1|H<1>,4|C<3>}	O(CC[5a]HH)(CCHH)	108.4990	0.000	1	108.4990	0.000	1	108.4990	0.000	1	111.0297	9.434	36	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	2:2:4:	4:1:	C[5a]-3:C[6a]-3:O-2:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO)	O(CC[5a]C[6a]H)(H)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	O(CC[5a]C[6a]H)(H)	107.1020	0.000	1	107.1020	0.000	1	107.1020	0.000	1	107.1020	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:1:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO){1|H<1>,2|C<3>}	O(CC[5a]CH)(H)	113.7780	0.000	1	113.7780	0.000	1	113.7780	0.000	1	111.0500	5.460	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:1:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|C<4>}	O(CC[5a]CH)(H)	112.4940	0.133	2	112.4940	0.018	2	112.4940	0.018	2	111.0500	5.460	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:1:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	O(CC[5a]CH)(H)	108.8470	0.000	1	108.8470	0.000	1	108.8470	0.000	1	111.0500	5.460	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:1:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]HO)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]HO){1|H<1>,3|C<3>}	O(CC[5a]C[6a]H)(H)	111.0450	0.000	1	111.0450	0.000	1	111.0450	0.000	1	111.0500	5.460	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:1:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC[6a]HO)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC[6a]HO){1|C<4>,2|C<3>}	O(CC[5a]C[6a]H)(H)	111.6340	0.000	1	111.6340	0.000	1	111.6340	0.000	1	111.0500	5.460	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:1:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO){1|N<3>}	O(CC[5a]C[6a]H)(H)	107.0580	0.000	1	107.0580	0.000	1	107.0580	0.000	1	111.0500	5.460	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:4:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]HO)	O(CC[5a]2H)(CC[6a]HH)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]HO){2|H<1>}	O(CC[5a]2H)(CC[6a]HH)	111.7675	0.466	2	111.7675	0.217	2	111.7675	0.217	2	110.6686	1.128	5	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO)	O(CC[5a]C[6a]H)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO){1|C<4>}	O(CC[5a]C[6a]H)(CCHH)	109.6520	0.000	1	109.6520	0.000	1	109.6520	0.000	1	110.6686	1.128	5	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO)	O(CC[5a]C[6a]H)(CCHH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	O(CC[5a]C[6a]H)(CCHH)	110.3510	0.000	1	110.3510	0.000	1	110.0780	0.149	2	110.6686	1.128	5	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:2:4:	4:4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO)	O(CC[5a]C[6a]H)(CC[3]HH)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	O(CC[5a]C[6a]H)(CC[3]HH)	109.8050	0.000	1	109.8050	0.000	1	110.0780	0.149	2	110.6686	1.128	5	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHO){2|C<3>,2|H<1>}	O(CC[5a]CH)(H)	111.4130	0.000	1	111.4130	0.000	1	109.5525	6.923	2	110.0601	6.019	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]CH)(H)	107.6920	0.000	1	107.6920	0.000	1	109.5525	6.923	2	110.0601	6.019	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO){1|H<1>,2|C<3>}	O(CC[5a]CH)(H)	111.8910	0.000	1	111.8910	0.000	1	111.8910	0.000	1	110.0601	6.019	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]2)2(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO)	O(CC[5a]2H)(H)	C(C[5a]C[5a]2)2(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO){1|H<1>}	O(CC[5a]2H)(H)	108.5665	3.570	2	108.5665	12.746	2	108.5665	12.746	2	110.0601	6.019	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){2|C<3>,2|H<1>}	O(CC[5a]C[6a]H)(H)	106.9280	0.000	1	106.9280	0.000	1	106.9280	0.000	1	110.0601	6.019	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO){4|C<3>}	O(CC[5a]C[6a]H)(H)	112.6250	0.000	1	112.6250	0.000	1	111.8280	0.482	3	110.0601	6.019	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HO)	O(CC[5a]C[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HO){2|C<3>}	O(CC[5a]C[6a]H)(H)	111.4295	0.108	2	111.4295	0.012	2	111.8280	0.482	3	110.0601	6.019	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(CC[5a]HO)	O(CC[5a]2H)(CC[6a]HH)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(CC[5a]HO){1|C<4>,5|C<3>}	O(CC[5a]2H)(CC[6a]HH)	114.4775	0.844	2	114.4775	0.712	2	114.4775	0.712	2	111.5573	10.904	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])2(OC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO)	O(CC[5a]2H)(CH3)	C(C[5a]C[5a]N[5a])2(OC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO){1|C<3>,1|C<4>}	O(CC[5a]2H)(CH3)	109.2425	3.280	2	109.2425	10.760	2	109.2425	10.760	2	111.5573	10.904	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(CC[6a]HO)	O(CC[5a]C[6a]H)(CH3)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(CC[6a]HO){2|C<4>,3|C<3>}	O(CC[5a]C[6a]H)(CH3)	112.0950	0.000	1	112.0950	0.000	1	112.0950	0.000	1	111.5573	10.904	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO)	O(CC[5a]C[6a]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	O(CC[5a]C[6a]H)(CH3)	114.1730	0.000	1	114.1730	0.000	1	114.1730	0.000	1	111.5573	10.904	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:N-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO)	O(CC[5a]HN)(CH3)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO){2|C<3>}	O(CC[5a]HN)(CH3)	107.1930	0.000	1	107.1930	0.000	1	107.1930	0.000	1	111.5573	10.904	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:2:2:	3:2:4:	4:1:	C[5a]-3:C[5a]-3:C-2:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])2(CC)(OH)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO)	O(CC[5a]2C)(H)	C(C[5a]C[5a]S[5a])2(CC)(OH)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	O(CC[5a]2C)(H)	108.5939	1.629	8	108.5939	2.654	8	108.5939	2.654	8	108.5939	2.654	8	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	2:2:4:	4:4:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	N[5a]-2:S[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]S[5a])2(C[6a]C[6a]2)(OC)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C[6a]O)	O(CC[5a]2C[6a])(CH3)	C(C[5a]N[5a]S[5a])2(C[6a]C[6a]2)(OC)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]C[6a]O){2|C<3>}	O(CC[5a]2C[6a])(CH3)	106.9495	1.729	2	106.9495	2.989	2	106.9495	2.989	2	106.9495	2.989	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:2:4:	4:1:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)(OH)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]C[6a]O)	O(CC[5a]2C[6a])(H)	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)(OH)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CC[5a]C[6a]O){2|C<3>}	O(CC[5a]2C[6a])(H)	108.1568	2.479	6	108.1568	6.146	6	108.1568	6.146	6	108.1393	3.927	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:2:4:	4:1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]P)(O[5a]C[5a,6a])(CC[6a]2O)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]P)(O[5a]C[5a,6a])(CC[6a]2O){2|C<3>}	O(CC[5a]C[6a]2)(H)	108.6710	0.000	1	108.6710	0.000	1	108.6710	0.000	1	108.1393	3.927	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:2:4:	4:1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2O)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2O){2|H<1>}	O(CC[5a]C[6a]2)(H)	107.8210	0.451	2	107.8210	0.204	2	107.8210	0.204	2	108.1393	3.927	9	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:2:4:	4:4:	C[5a]-3:C[5]-3:C[5]-3:O-2:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]2)(C[5]N[5]2)2(OC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]2O)	O(CC[5a]C[5]2)(CH3)	C(C[5a]N[5a]2)(C[5]N[5]2)2(OC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5]2O){2|H<1>}	O(CC[5a]C[5]2)(CH3)	105.0010	0.000	1	105.0010	0.000	1	105.0010	0.000	1	105.0010	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO){2|H<1>}	O(CC[5a]CC)(H)	110.2895	0.497	2	110.2895	0.247	2	110.2895	0.247	2	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C-3:N-3:O-2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCNO)	O(CC[5a]CN)(H)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCNO){1|H<1>,3|C<3>,3|C<4>}	O(CC[5a]CN)(H)	107.3880	0.000	1	107.3880	0.000	1	107.3880	0.000	1	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO){2|C<3>,2|H<1>}	O(CC[5a]C[6a]C)(H)	110.9640	0.000	1	110.9640	0.000	1	110.9640	0.000	1	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C-3:O-2:	N[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO){4|C<3>}	O(CC[5a]C[6a]C)(H)	109.7680	0.000	1	109.7680	0.000	1	109.7680	0.000	1	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]2O)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]2O){1|H<1>,5|C<3>}	O(CC[5a]C[6a]2)(H)	104.5480	0.000	1	104.5480	0.000	1	104.5480	0.000	1	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2O)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2O){2|C<3>}	O(CC[5a]C[6a]2)(H)	110.3440	0.484	2	110.3440	0.234	2	110.2758	0.146	4	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]2O){2|C<3>}	O(CC[5a]C[6a]2)(H)	110.5110	0.000	1	110.5110	0.000	1	110.2758	0.146	4	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C[6a]-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O)	O(CC[5a]C[6a]2)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(OH)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2O){2|C<3>}	O(CC[5a]C[6a]2)(H)	109.9040	0.000	1	109.9040	0.000	1	110.2758	0.146	4	109.4350	3.944	10	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	4:3:2:	4:1:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	C-4:C[5a]-3:S[5a]-2:	C-4:H-1:	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)(OH)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]H)(S[5a]C[5a])	O(CC[5a]2C[6a])(H)	C(C[5a]C[5a]S[5a])2(C[6a]C[6a]2)(OH)	C[5a](CC[5a]C[6a]O)(C[5a]C[5a]H)(S[5a]C[5a]){2|H<1>}	O(CC[5a]2C[6a])(H)	108.0785	3.645	2	108.0785	13.287	2	108.0785	13.287	2	108.0785	13.287	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:3:2:	4:3:2:	4:4:	C[5a]-3:C[5a]-3:C[6a]-3:O-2:	C-4:N[5a]-3:N[5a]-2:	C-4:C-4:	C(C[5a]N[5a]2)2(C[6a]C[6a]2)(OC)	C[5a](CC[5a]C[6a]O)(N[5a]C[5a]C)(N[5a]C[5a])	O(CC[5a]2C[6a])(CH3)	C(C[5a]N[5a]2)2(C[6a]C[6a]2)(OC)	C[5a](CC[5a]C[6a]O)(N[5a]C[5a]C)(N[5a]C[5a]){2|H<1>}	O(CC[5a]2C[6a])(CH3)	109.2950	0.989	2	109.2950	0.977	2	109.2950	0.977	2	109.2950	0.977	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:4:2:	2:2:4:	4:1:	C[5a]-3:C[5a]-3:C-4:O-2:	N[5a]-2:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO)	O(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[5a]CO){2|C<3>}	O(CC[5a]2C)(H)	105.0180	0.000	1	105.0180	0.000	1	105.0180	0.000	1	105.0180	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:4:2:	3:2:4:	4:1:	C[5a]-3:C[6a]-3:C-4:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CO)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CO){2|H<1>}	O(CC[5a]C[6a]C)(H)	106.8475	2.852	2	106.8475	8.133	2	106.8475	8.133	2	106.8475	8.133	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:4:2:	3:2:4:	4:4:	C[5a]-3:C[5a]-3:C-4:O-2:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]2)2(CC[5a]CC)(OC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]CO)	O(CC[5a]2C)(CH3)	C(C[5a]N[5a]2)2(CC[5a]CC)(OC)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[5a]CO){2|H<1>}	O(CC[5a]2C)(CH3)	109.5600	0.084	4	109.5600	0.007	4	109.5600	0.007	4	109.5600	0.007	4	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:4:2:	3:3:4:	4:1:	C[5a]-3:C[5a]-3:C-4:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CO)	O(CC[5a]2C)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(CF3)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CO){2|C<3>,2|H<1>}	O(CC[5a]2C)(H)	109.8990	0.000	1	109.8990	0.000	1	109.8990	0.000	1	108.4627	2.180	4	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:4:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C-4:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CF3)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO){2|C<3>,2|H<1>}	O(CC[5a]C[6a]C)(H)	106.7350	0.000	1	106.7350	0.000	1	106.7350	0.000	1	108.4627	2.180	4	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:4:2:	3:3:4:	4:1:	C[5a]-3:C[6a]-3:C-4:O-2:	C[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO)	O(CC[5a]C[6a]C)(H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CBrHH)(OH)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6a]CO){1|H<1>}	O(CC[5a]C[6a]C)(H)	109.4600	0.000	1	109.4600	0.000	1	109.4600	0.000	1	108.4627	2.180	4	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:3:4:2:	3:3:4:	4:1:	C[6a]-3:C[5a]-3:C-4:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CO)	O(CC[5a]C[6a]C)(H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(OH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CO){2|C<3>}	O(CC[5a]C[6a]C)(H)	107.7570	0.000	1	107.7570	0.000	1	107.7570	0.000	1	108.4627	2.180	4	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	2:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(H)	111.2900	0.000	1	111.2900	0.000	1	111.2900	0.000	1	111.2900	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	O(CC[5a]CH)(H)	113.9010	0.204	2	113.9010	0.041	2	113.9010	0.041	2	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	O(CC[5a]CH)(H)	109.3160	0.000	1	109.3160	0.000	1	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<3>,1|H<1>}	O(CC[5a]CH)(H)	109.8742	0.132	4	109.8742	0.017	4	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	O(CC[5a]CH)(H)	111.3113	0.671	3	111.3113	0.450	3	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	O(CC[5a]CH)(H)	111.9460	0.000	1	111.9460	0.000	1	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	O(CC[5a]CH)(H)	109.4190	2.486	2	109.4190	6.181	2	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	O(CC[5a]CH)(H)	110.8480	0.025	2	110.8480	0.001	2	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(H)	111.6200	1.062	2	111.6200	1.128	2	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	O(CC[5a]CH)(H)	107.8390	0.000	1	107.8390	0.000	1	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(H)	111.2940	0.000	1	111.2940	0.000	1	110.4471	1.753	17	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	O(CC[5a]CH)(H)	111.2540	0.129	3	111.2540	0.017	3	110.9720	0.329	4	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	O(CC[5a]CH)(H)	110.1260	0.000	1	110.1260	0.000	1	110.9720	0.329	4	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO){1|C<3>,1|S<2>}	O(CC[5a]CH)(H)	108.2080	0.000	1	108.2080	0.000	1	108.2080	0.000	1	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	O(CC[5a]CH)(H)	106.1320	0.000	1	106.1320	0.000	1	108.7898	6.203	9	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(H)	107.6495	2.789	4	107.6495	7.781	4	108.7898	6.203	9	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(H)	110.1100	0.174	2	110.1100	0.030	2	108.7898	6.203	9	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO){1|C<4>}	O(CC[5a]CH)(H)	111.0790	0.126	2	111.0790	0.016	2	108.7898	6.203	9	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){2|H<1>}	O(CC[5a]C[5]H)(H)	112.6560	0.000	1	112.6560	0.000	1	110.7542	7.407	4	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){2|H<1>}	O(CC[5a]C[5]H)(H)	112.1700	0.000	1	112.1700	0.000	1	110.7542	7.407	4	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){1|Cl<1>,1|H<1>}	O(CC[5a]C[5]H)(H)	109.0955	3.331	2	109.0955	11.097	2	110.7542	7.407	4	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO){1|Br<1>}	O(CC[5a]C[5]H)(H)	111.1055	0.795	2	111.1055	0.633	2	111.1055	0.633	2	110.3034	4.123	39	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(CCCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(CC[6a]HH)	C(C[5a]C[5a]O[5a])(CCCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(CC[6a]HH)	110.4730	0.000	1	110.4730	0.000	1	111.8460	0.963	8	111.6589	1.753	11	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(CCHH)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	O(CC[5a]CH)(CCHH)	112.4600	0.000	1	112.4600	0.000	1	111.8460	0.963	8	111.6589	1.753	11	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	O(CC[5a]CH)(CC[6a]HH)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	O(CC[5a]CH)(CC[6a]HH)	111.9676	1.047	5	111.9676	1.096	5	111.8460	0.963	8	111.6589	1.753	11	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(CN[6]HH)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(CCHH)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(CCHH)	111.9970	0.000	1	111.9970	0.000	1	111.8460	0.963	8	111.6589	1.753	11	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]S[5a])(CH3)(OC)(H)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(CHHO)	C(C[5a]C[5a]S[5a])(CH3)(OC)(H)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO){1|C<4>,3|C<3>}	O(CC[5a]CH)(CHHO)	111.3610	0.000	1	111.3610	0.000	1	111.3610	0.000	1	111.6589	1.753	11	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(CH3)	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(CH3)	113.2620	0.000	1	113.2620	0.000	1	111.0595	9.702	2	111.6589	1.753	11	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]2)(CH3)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	O(CC[5a]CH)(CC[6a]CH)	C(C[5a]N[5a]2)(CH3)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	O(CC[5a]CH)(CC[6a]CH)	108.8570	0.000	1	108.8570	0.000	1	111.0595	9.702	2	111.6589	1.753	11	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHO){1|H<1>,1|S<4>,4|C<3>}	O(CC[5a]CH)(H)	108.0385	2.583	2	108.0385	6.672	2	108.1617	3.382	3	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHO){1|H<1>,2|C<3>}	O(CC[5a]CH)(H)	108.4080	0.000	1	108.4080	0.000	1	108.1617	3.382	3	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	O(CC[5a]CH)(H)	108.6020	0.000	1	108.6020	0.000	1	108.2727	2.367	3	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	O(CC[5a]CH)(H)	108.1080	2.138	2	108.1080	4.572	2	108.2727	2.367	3	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO){1|H<1>}	O(CC[5a]CH)(H)	110.9670	0.000	1	110.9670	0.000	1	109.2913	4.339	3	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO){1|C<4>}	O(CC[5a]CH)(H)	109.9480	0.000	1	109.9480	0.000	1	109.2913	4.339	3	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	O(CC[5a]CH)(H)	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	O(CC[5a]CH)(H)	106.9590	0.000	1	106.9590	0.000	1	109.2913	4.339	3	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HO)	O(CC[5a]C[5]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	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>}	O(CC[5a]C[5]H)(H)	109.4490	0.000	1	109.4490	0.000	1	109.4490	0.000	1	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:C[6]-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]2)(C[6]C[6]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	O(CC[5a]C[6]H)(H)	C(C[5a]C[5a]2)(C[6]C[6]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	O(CC[5a]C[6]H)(H)	111.7200	0.000	1	111.7200	0.000	1	111.7200	0.000	1	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:1:	C[5a]-3:O-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(OCo3)(OH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CHOO)	O(CC[5a]HO)(H)	C(C[5a]C[5a]N[5a])(OCo3)(OH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CHOO){1|C<3>,1|O<1>}	O(CC[5a]HO)(H)	107.4380	0.000	1	107.4380	0.000	1	107.4380	0.000	1	108.8153	3.069	12	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CCHO)	O(CC[5a]CH)(CHHO)	C(C[5a]C[5a,6a]C[5a])(CH3)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CCHO){1|C<4>,1|H<1>,3|C<3>}	O(CC[5a]CH)(CHHO)	110.1780	0.000	1	110.1780	0.000	1	110.1780	0.000	1	110.2590	4.206	6	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	O(CC[5a]CH)(CCCH)	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	O(CC[5a]CH)(CCCH)	106.5560	0.000	1	106.5560	0.000	1	106.5560	0.000	1	110.2590	4.206	6	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO)	O(CC[5a]CH)(CC[6a]CC)	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO){2|C<3>}	O(CC[5a]CH)(CC[6a]CC)	110.2990	0.000	1	110.2990	0.000	1	110.2990	0.000	1	110.2590	4.206	6	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:2:1:	3:3:4:	4:4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO)	O(CC[5a]C[5]H)(CH3)	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO){1|H<1>}	O(CC[5a]C[5]H)(CH3)	111.5070	1.148	3	111.5070	1.318	3	111.5070	1.318	3	110.2590	4.206	6	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:3:2:	3:2:4:	4:1:	C[5a]-3:C[5]-4:C-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO)	O(CC[5a]C[5]C)(H)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO){2|H<1>}	O(CC[5a]C[5]C)(H)	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:3:2:	3:3:4:	4:1:	C[5a]-3:C-4:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	O(CC[5a]CC)(H)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){2|C<3>,2|H<1>}	O(CC[5a]CC)(H)	108.5680	0.000	1	108.5680	0.000	1	108.5680	0.000	1	109.3650	0.485	3	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:3:2:	3:3:4:	4:1:	C[5a]-3:C-4:C-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO){4|C<3>}	O(CC[5a]CC)(H)	109.7635	0.129	2	109.7635	0.017	2	109.7635	0.017	2	109.3650	0.485	3	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:4:2:	3:2:4:	4:1:	C[5a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CFFH)(OH)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<4>}	O(CC[5a]CC)(H)	111.1850	0.000	1	111.1850	0.000	1	109.2420	2.837	3	107.5917	5.395	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:4:2:	3:2:4:	4:1:	C[5a]-3:C-4:C-4:O-2:	C[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(OH)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO)	O(CC[5a]CC)(H)	C(C[5a]C[5a]N[5a])(CH3)2(OH)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCO){1|C<3>}	O(CC[5a]CC)(H)	108.2705	0.108	2	108.2705	0.012	2	109.2420	2.837	3	107.5917	5.395	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:4:2:	3:2:4:	4:1:	C[5a]-3:C-4:C-4:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(CC3)2(OH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO)	O(CC[5a]CC)(H)	C(C[5a]C[5a]S[5a])(CC3)2(OH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CCCO){1|H<1>,1|O<2>}	O(CC[5a]CC)(H)	107.7340	0.000	1	107.7340	0.000	1	107.7340	0.000	1	107.5917	5.395	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:4:2:	3:2:4:	4:1:	C[5a]-3:C-4:C-4:O-2:	N[5a]-3:N[5a]-2:C-4:	C-4:H-1:	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO)	O(CC[5a]CC)(H)	C(C[5a]N[5a]2)(CHHN)(CH3)(OH)	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCCO){2|C<3>,2|H<1>}	O(CC[5a]CC)(H)	105.6810	0.000	1	105.6810	0.000	1	105.6810	0.000	1	107.5917	5.395	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:4:2:	3:2:4:	4:1:	C[5a]-3:C[3x6]-4:C[3x6]-4:O-2:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]O[5a])(C[3x6]C[6,6]3)2(OH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[3x6]2O)	O(CC[3x6]2C[5a])(H)	C(C[5a]C[5a]O[5a])(C[3x6]C[6,6]3)2(OH)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[3x6]2O){2|H<1>}	O(CC[3x6]2C[5a])(H)	103.7880	0.000	1	103.7880	0.000	1	103.7880	0.000	1	107.5917	5.395	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:4:2:	3:2:4:	4:1:	C[5a]-3:C[3x6]-4:C[3x6]-4:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:	C(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)2(OH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CC[3x6]2O)	O(CC[3x6]2C[5a])(H)	C(C[5a]C[5a]S[5a])(C[3x6]C[6,6]3)2(OH)	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CC[3x6]2O){2|H<1>}	O(CC[3x6]2C[5a])(H)	108.2130	0.000	1	108.2130	0.000	1	108.2130	0.000	1	107.5917	5.395	7	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	3:4:4:2:	3:3:4:	4:1:	C[5a]-3:C-4:C-4:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	O(CC[5a]CC)(H)	C(C[5a]C[5a,6a]C[5a])(CFFH)(CF3)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){1|C<4>,1|H<1>,2|C<3>}	O(CC[5a]CC)(H)	112.6500	0.000	1	112.6500	0.000	1	112.6500	0.000	1	112.6500	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	4:3:2:1:	3:2:4:	4:1:	C[5,6]-4:C[5a]-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:H-1:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO)	O(CC[5,6]C[5a]H)(H)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO){2|H<1>}	O(CC[5,6]C[5a]H)(H)	107.1840	0.000	1	107.1840	0.000	1	107.1840	0.000	1	107.1840	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	4:3:2:1:	3:3:4:	4:1:	C[3x6]-4:C[5a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HO)	O(CC[3x6]C[5a]H)(H)	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HO){2|C<3>,2|H<1>}	O(CC[3x6]C[5a]H)(H)	110.7820	0.000	1	110.7820	0.000	1	110.7820	0.000	1	111.3350	0.612	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	4:3:2:1:	3:3:4:	4:1:	C[6]-4:C[5a]-3:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:H-1:	C(C[6]C[5,6]C[6]C)(C[5a]C[5a]2)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	O(CC[5a]C[6]H)(H)	C(C[6]C[5,6]C[6]C)(C[5a]C[5a]2)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	O(CC[5a]C[6]H)(H)	111.8880	0.000	1	111.8880	0.000	1	111.8880	0.000	1	111.3350	0.612	2	110.4912	5.611	307	110.4912	5.611	307
490	727	893	0:SP3_SP2_SP3	C	C[5a]	O	6:3:2:1:	4:3:3:	4:1:	C[5x3,5x5,20x6]-6:C[5a]-3:O-2:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:H-1:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H)	O(CC[5x3,5x5,20x6]C[5a]H)(H)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	O(CC[5x3,5x5,20x6]C[5a]H)(H)	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	111.5110	0.000	1	110.4912	5.611	307	110.4912	5.611	307
490	727	899	0:SP3_SP-NON_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-3:C-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(CCO)(C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(CCO)(C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C(CC[5a]2C)	110.9140	1.966	2	110.9140	3.864	2	110.9140	3.864	2	110.9140	3.864	2	110.9140	3.864	2	110.9140	3.864	2
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[5a]-3:C-4:	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHS)	S(C[5a]N[5a]S[5a])(CC[5a]HH)	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHS){1|C<3>}	S(C[5a]N[5a]S[5a])(CC[5a]HH)	113.8641	1.743	7	113.8641	3.038	7	113.8641	3.038	7	113.8641	3.038	7	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS)	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS){1|C<4>}	S(C[6a]C[6a]N[6a])(CC[5a]HH)	107.5420	0.000	1	107.5420	0.000	1	107.5420	0.000	1	111.6660	10.587	4	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5]-3:C-4:	C(C[5a]C[5a]O[5a])(SC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS)	S(C[5]N[5]2)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(SC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS){2|H<1>}	S(C[5]N[5]2)(CC[5a]HH)	114.6400	0.000	1	114.6400	0.000	1	114.6400	0.000	1	111.6660	10.587	4	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6]-3:C-4:	C(C[5a]C[5a]S[5a])(SC[6])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS)	S(C[6]N[6]2)(CC[5a]HH)	C(C[5a]C[5a]S[5a])(SC[6])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS){1|Cl<1>}	S(C[6]N[6]2)(CC[5a]HH)	113.8610	0.000	1	113.8610	0.000	1	113.8610	0.000	1	111.6660	10.587	4	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]N[5a]2)(SC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS)	S(C[6a]C[6a]N[6a])(CC[5a]HH)	C(C[5a]N[5a]2)(SC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS){2|C<3>}	S(C[6a]C[6a]N[6a])(CC[5a]HH)	110.6210	0.000	1	110.6210	0.000	1	110.6210	0.000	1	111.6660	10.587	4	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CHHS){1|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)	107.9055	0.721	2	107.9055	0.519	2	109.5743	8.615	3	110.6135	3.573	8	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]N[5a]C)2(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]N[5a]C)2(CHHS){1|H<1>}	S(C[6a]C[6a]2)(CC[5a]HH)	112.9120	0.000	1	112.9120	0.000	1	109.5743	8.615	3	110.6135	3.573	8	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS)	S(C[5a]N[5a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	S(C[5a]N[5a]2)(CC[5a]HH)	110.8800	0.000	1	110.8800	0.000	1	110.8800	0.000	1	110.6135	3.573	8	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS){2|C<3>}	S(C[6a]C[6a]2)(CC[5a]HH)	111.4843	1.035	3	111.4843	1.071	3	111.3263	0.814	4	110.6135	3.573	8	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:1:1:	3:3:4:	3:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	S(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	S(C[6a]C[6a]2)(CC[5a]HH)	110.8520	0.000	1	110.8520	0.000	1	111.3263	0.814	4	110.6135	3.573	8	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:4:1:	3:2:4:	3:4:	C[5a]-3:S-2:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS){2|H<1>}	S(C[6a]C[6a]2)(CC[5a]CH)	112.3990	0.000	1	112.3990	0.000	1	112.3990	0.000	1	113.0700	0.900	2	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:2:4:1:	3:2:4:	3:4:	C[5a]-3:S-2:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	S(C[6a]C[6a]2)(CC[5a]CH)	113.7410	0.000	1	113.7410	0.000	1	113.7410	0.000	1	113.0700	0.900	2	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:3:2:1:	3:2:4:	3:4:	C[5a]-3:C-3:S-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	S(C[6a]C[6a]2)(CC[5a]CH)	111.2480	0.000	1	111.2480	0.000	1	111.2480	0.000	1	111.2480	0.000	1	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP2	C	C[5a]	S	3:3:2:1:	3:2:4:	4:3:	C[5a]-3:C[6a]-3:S-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HS)	S(CC[5a]C[6a]H)(CNO)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HS){2|H<1>}	S(CC[5a]C[6a]H)(CNO)	112.3200	0.000	1	112.3200	0.000	1	112.3200	0.000	1	112.3200	0.000	1	112.1013	5.399	23	112.1013	5.399	23
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:2:1:1:	2:2:4:	4:4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:C-4:	C(C[5a]N[5a]S[5a])(SC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS)	S(CC[5a]HH)2	C(C[5a]N[5a]S[5a])(SC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS){2|C<3>}	S(CC[5a]HH)2	110.7185	4.290	2	110.7185	18.404	2	110.7185	18.404	2	110.7185	18.404	2	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(SC)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS)	S(CC[5a]HH)(CCHH)	C(C[5a]C[5a]N[5a])(SC)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS){1|N<2>}	S(CC[5a]HH)(CCHH)	113.6685	0.511	2	113.6685	0.261	2	113.6685	0.261	2	113.2493	8.185	6	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]O[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS)	S(CC[5a]HH)(CCHH)	C(C[5a]C[5a]O[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	S(CC[5a]HH)(CCHH)	110.9975	4.788	2	110.9975	22.923	2	110.9975	22.923	2	113.2493	8.185	6	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:2:1:1:	3:2:4:	4:4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]S[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	S(CC[5a]HH)(CC[6a]HH)	C(C[5a]C[5a]S[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	S(CC[5a]HH)(CC[6a]HH)	115.0820	0.727	2	115.0820	0.528	2	115.0820	0.528	2	113.2493	8.185	6	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:2:1:1:	3:3:4:	4:2:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-2:	C(C[5a]C[5a]2)(SC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CHHS)	S(CC[5a]HH)(CN)	C(C[5a]C[5a]2)(SC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CHHS){1|N<3>,2|C<3>}	S(CC[5a]HH)(CN)	114.7950	0.000	1	114.7950	0.000	1	114.7950	0.000	1	114.7950	0.000	1	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:3:2:1:	3:2:4:	4:4:	C[5a]-3:C[6a]-3:S-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C[3x6]-4:C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HS)	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HS){1|C<3>,1|C<4>}	S(C[3x6]C[6,6]3)(CC[5a]C[6a]H)	112.7210	0.000	1	112.7210	0.000	1	112.7210	0.000	1	112.7210	0.000	1	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:3:2:1:	3:3:4:	4:4:	C[5a]-3:C[6a]-3:S-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS)	S(CC[5a]C[6a]H)(CCHH)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS){1|C<3>}	S(CC[5a]C[6a]H)(CCHH)	110.0510	0.000	1	110.0510	0.000	1	110.0510	0.000	1	110.0510	0.000	1	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:3:4:2:	3:3:4:	4:4:	C[5a]-3:C[6a]-3:C-4:S-2:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS)	S(CC[5a]C[6a]C)(CCHH)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHS)(SC)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CS){2|H<1>}	S(CC[5a]C[6a]C)(CCHH)	109.7080	0.008	2	109.7080	0.000	2	109.7080	0.000	2	109.7080	0.000	2	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:4:2:1:	3:2:4:	4:4:	C[5a]-3:C-4:S-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-4:	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	S(CC[5a]CH)(CCHH)	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	S(CC[5a]CH)(CCHH)	104.6990	0.000	1	104.6990	0.000	1	104.6990	0.000	1	104.6990	0.000	1	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:4:2:1:	3:3:4:	4:4:	C[5a]-3:C-4:S-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS)	S(CC[5a]CH)(CH3)	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS){2|C<3>}	S(CC[5a]CH)(CH3)	116.6700	0.000	1	116.6700	0.000	1	116.6700	0.000	1	111.9110	45.296	2	111.6523	12.753	16	111.6523	12.753	16
490	727	909	0:SP3_SP2_SP3	C	C[5a]	S	3:4:2:1:	3:3:4:	4:4:	C[5a]-3:C[6]-4:S-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HS)	S(CC[5a]C[6]H)(CH3)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HS){2|C<3>,2|H<1>}	S(CC[5a]C[6]H)(CH3)	107.1520	0.000	1	107.1520	0.000	1	107.1520	0.000	1	111.9110	45.296	2	111.6523	12.753	16	111.6523	12.753	16
490	727	921	0:SP3_SP2_SP3	C	C[5a]	Se	3:2:1:1:	2:2:4:	3:4:	C[5a]-3:Se-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C[5a]-3:C-4:	C(C[5a]N[5a]O[5a])(SeC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CSeHH)	Se(C[5a]N[5a]2)(CC[5a]HH)	C(C[5a]N[5a]O[5a])(SeC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CSeHH){1|C<3>}	Se(C[5a]N[5a]2)(CC[5a]HH)	113.1110	0.000	1	113.1110	0.000	1	113.1110	0.000	1	113.1110	0.000	1	113.0263	0.075	4	113.0263	0.075	4
490	727	921	0:SP3_SP2_SP3	C	C[5a]	Se	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:Se-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]N[5a])(SeC[6a])(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH)	Se(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]N[5a])(SeC[6a])(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH){1|C<3>,1|N<2>}	Se(C[6a]C[6a]2)(CC[5a]HH)	113.1060	0.000	1	113.1060	0.000	1	113.1060	0.000	1	113.1060	0.000	1	113.0263	0.075	4	113.0263	0.075	4
490	727	921	0:SP3_SP2_SP3	C	C[5a]	Se	3:2:1:1:	3:2:4:	4:2:	C[5a]-3:Se-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:Se-2:	C(C[5a]C[5a]N[5a])(SeSe)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH)	Se(CC[5a]HH)(SeC)	C(C[5a]C[5a]N[5a])(SeSe)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH){1|C<3>,1|N<2>}	Se(CC[5a]HH)(SeC)	112.9440	0.445	2	112.9440	0.198	2	112.9440	0.198	2	112.9440	0.198	2	113.0263	0.075	4	113.0263	0.075	4
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	2:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(Br)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CBrHH)	Br(CC[5a]HH)	C(C[5a]N[5a]O[5a])(Br)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CBrHH){1|C<3>,1|N<3>}	Br(CC[5a]HH)	111.8640	0.000	1	111.8640	0.000	1	111.8640	0.000	1	111.8640	0.000	1	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrHH){1|H<1>,1|N<3>}	Br(CC[5a]HH)	110.8600	0.000	1	110.8600	0.000	1	111.9740	2.482	2	111.5497	1.781	3	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH){1|C<3>}	Br(CC[5a]HH)	113.0880	0.000	1	113.0880	0.000	1	111.9740	2.482	2	111.5497	1.781	3	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(Br)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a]S[5a])(Br)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CBrHH){1|O<1>}	Br(CC[5a]HH)	110.7010	0.000	1	110.7010	0.000	1	110.7010	0.000	1	111.5497	1.781	3	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBr2H)	Br(CC[5a]BrH)	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBr2H){1|H<1>,1|S<4>,2|C<3>}	Br(CC[5a]BrH)	111.7175	1.032	2	111.7175	1.064	2	111.7175	1.064	2	111.2341	0.732	12	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H)	Br(CC[5a]BrH)	C(C[5a]C[5a]N[5a])(Br)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H){2|C<3>}	Br(CC[5a]BrH)	111.1705	0.494	2	111.1705	0.244	2	111.1705	0.244	2	111.2341	0.732	12	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBrHH){1|H<1>,1|S<4>,2|C<3>}	Br(CC[5a]HH)	110.1390	0.000	1	110.1390	0.000	1	110.7870	0.840	2	111.2341	0.732	12	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CBrHH){1|H<1>,2|C<3>}	Br(CC[5a]HH)	111.4350	0.000	1	111.4350	0.000	1	110.7870	0.840	2	111.2341	0.732	12	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	Br(CC[5a]HH)	112.2120	0.000	1	112.2120	0.000	1	111.2432	1.006	6	111.2341	0.732	12	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH){2|C<3>}	Br(CC[5a]HH)	110.4710	0.000	1	110.4710	0.000	1	111.2432	1.006	6	111.2341	0.732	12	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH)	Br(CC[5a]HH)	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	Br(CC[5a]HH)	111.1940	1.078	4	111.1940	1.161	4	111.2432	1.006	6	111.2341	0.732	12	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:Br-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH)	Br(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH){2|C<3>}	Br(CC[5a]CH)	110.4380	0.000	1	110.4380	0.000	1	110.4380	0.000	1	110.4380	0.000	1	111.1696	0.979	18	111.1696	0.979	18
490	727	924	0:SP3_SP-NON_SP2	C	C[5a]	Br	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:Br-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH)	Br(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH){1|H<1>,1|N<3>}	Br(CC[5a]CH)	109.2920	0.000	1	109.2920	0.000	1	109.2920	0.000	1	109.2920	0.000	1	111.1696	0.979	18	111.1696	0.979	18
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	2:2:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]N[5a]2)(CC[6a]O)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a]2)(CC[6a]O)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCHH){1|C<3>,1|N<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	113.4030	2.404	2	113.4030	5.780	2	113.4030	5.780	2	114.7253	8.136	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	2:2:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|C<4>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	117.3700	0.000	1	117.3700	0.000	1	117.3700	0.000	1	114.7253	8.136	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	2:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a]O[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH)	C(CC[5a]HH)(NHH)(O)	C(C[5a]N[5a]O[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH){2|C<3>}	C(CC[5a]HH)(NHH)(O)	109.1860	0.000	1	109.1860	0.000	1	109.1860	0.000	1	109.1860	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	112.5030	1.906	2	112.5030	3.634	2	113.8605	3.670	4	113.2346	2.925	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	115.2180	0.062	2	115.2180	0.004	2	113.8605	3.670	4	113.2346	2.925	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	112.2620	0.000	1	112.2620	0.000	1	112.2620	0.000	1	113.2346	2.925	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	111.2740	0.000	1	111.2740	0.000	1	112.4690	2.856	2	113.2346	2.925	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	113.6640	0.000	1	113.6640	0.000	1	112.4690	2.856	2	113.2346	2.925	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:1:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:H-1:H-1:	C(C[5a]C[5a]S[5a])(CHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	C(CC[5a]HH)(H)2	C(C[5a]C[5a]S[5a])(CHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	C(CC[5a]HH)(H)2	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	114.4080	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:F-1:F-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(F)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCFF)	C(CC[5a]FF)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(F)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCFF){4|C<3>}	C(CC[5a]FF)(OC)(O)	115.6800	0.000	1	115.6800	0.000	1	115.6800	0.000	1	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(OC)(O)	122.1800	0.000	1	122.1800	0.000	1	122.1800	0.000	1	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	C(CC[5a]HH)(OC)(O)	113.6410	0.000	1	113.6410	0.000	1	113.1380	0.996	5	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<2>}	C(CC[5a]HH)(OC)(O)	112.3655	1.412	2	112.3655	1.994	2	113.1380	0.996	5	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH){1|N<3>}	C(CC[5a]HH)(OC)(O)	113.6590	0.014	2	113.6590	0.000	2	113.1380	0.996	5	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	C(CC[5a]HH)(OC)(O)	113.4590	1.123	26	113.4590	1.260	26	113.9537	1.838	50	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	C(CC[5a]HH)(OH)(O)	114.4854	1.465	22	114.4854	2.146	22	113.9537	1.838	50	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCHH){1|S<4>,3|C<3>}	C(CC[5a]HH)(OC)(O)	114.8690	0.000	1	114.8690	0.000	1	113.9537	1.838	50	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<4>}	C(CC[5a]HH)(OH)(O)	114.2010	0.000	1	114.2010	0.000	1	113.9537	1.838	50	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C(CC[5a]HH)(OC)(O)	112.2960	0.000	1	112.2960	0.000	1	112.2960	0.000	1	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	C(CC[5a]HH)(OH)(O)	111.5590	0.000	1	111.5590	0.000	1	113.2493	2.209	3	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	113.8370	0.000	1	113.8370	0.000	1	113.2493	2.209	3	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(OH)(O)	114.3520	0.000	1	114.3520	0.000	1	113.2493	2.209	3	113.9881	2.943	61	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CCHH)	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CCHH){3|C<3>}	C(CC[5a]HH)(CC[6a]H)(H)	112.9740	0.000	1	112.9740	0.000	1	112.9740	0.000	1	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>,1|H<1>}	C(CC[5a]HH)(NC[6a]H)(O)	115.4677	4.082	3	115.4677	16.659	3	113.0616	21.227	7	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	C(CC[5a]HH)(NHN)(O)	109.3450	0.000	1	109.3450	0.000	1	113.0616	21.227	7	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<3>}	C(CC[5a]HH)(NHN)(O)	111.5220	0.000	1	111.5220	0.000	1	113.0616	21.227	7	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH)	C(CC[5a]HH)(NCH)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH){1|N<3>}	C(CC[5a]HH)(NCH)(O)	112.0805	7.653	2	112.0805	58.569	2	113.0616	21.227	7	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCH)(H)2	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(CCHH)	C(CC[5a]HH)(CN[5]H)(H)	C(C[5a]C[5a]O[5a])(CCH)(H)2	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(CCHH){1|C<3>,1|N<3>}	C(CC[5a]HH)(CN[5]H)(H)	111.9800	0.000	1	111.9800	0.000	1	111.9800	0.000	1	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(CC[5a]HH)(NCC)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	C(CC[5a]HH)(NCC)(O)	114.0930	0.000	1	114.0930	0.000	1	114.0234	0.744	7	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(CC[5a]HH)(NCN)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	C(CC[5a]HH)(NCN)(O)	113.7287	1.287	3	113.7287	1.658	3	114.0234	0.744	7	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(CC[5a]HH)(NC[5a]H)(O)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	C(CC[5a]HH)(NC[5a]H)(O)	114.2950	0.577	3	114.2950	0.333	3	114.0234	0.744	7	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]N[5a]2)(CCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	C(CC[5a]HH)(CCH)(H)	C(C[5a]N[5a]2)(CCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	C(CC[5a]HH)(CCH)(H)	112.3020	0.000	1	112.3020	0.000	1	112.3020	0.000	1	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a]2)(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]2)(O)	C(C[5a]N[5a]2)(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	C(CC[5a]HH)(NC[6a]2)(O)	108.1330	0.000	1	108.1330	0.000	1	108.1330	0.000	1	113.0547	9.668	18	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]S[5a])(CCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	C(CC[5a]HH)(CC[5]H)(COO)	C(C[5a]C[5a]S[5a])(CCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	C(CC[5a]HH)(CC[5]H)(COO)	111.0190	0.000	1	111.0190	0.000	1	111.0190	0.000	1	111.1037	0.527	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:C-3:	C(C[5a]N[5a]2)(CCC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(CHH)(COO)	C(C[5a]N[5a]2)(CCC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){3|C<3>}	C(CC[5a]HH)(CHH)(COO)	111.1460	1.021	2	111.1460	1.043	2	111.1460	1.043	2	111.1037	0.527	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:C-4:H-1:	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCHH)	C(CC[5a]HH)(CH3)(H)	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCHH){1|C<4>,1|O<2>,3|C<3>}	C(CC[5a]HH)(CH3)(H)	116.2340	0.000	1	116.2340	0.000	1	116.2340	0.000	1	114.2403	7.731	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	C(CC[5a]HH)(CCCO)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){2|C<3>}	C(CC[5a]HH)(CCCO)(O)	115.4230	0.000	1	115.4230	0.000	1	113.2435	9.500	2	114.2403	7.731	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	C(CC[5a]HH)(CH3)(O)	111.0640	0.000	1	111.0640	0.000	1	113.2435	9.500	2	114.2403	7.731	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	C(CC[5a]HH)(CH3)(CCH)	114.9380	0.000	1	114.9380	0.000	1	113.7740	2.710	2	113.7740	2.710	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:2:4:	4:4:3:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH)	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	C(CC[5a]HH)(CH3)(CCH)	112.6100	0.000	1	112.6100	0.000	1	113.7740	2.710	2	113.7740	2.710	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:3:4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[5a]-3:C[5a]-3:C-4:	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<4>}	C(C[5a]C[5a]N[5a])2(CC[5a]HH)	114.5775	1.978	4	114.5775	3.911	4	114.5775	3.911	4	114.5775	3.911	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:C[5a,6a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	113.5935	0.524	2	113.5935	0.275	2	113.5935	0.275	2	113.4076	8.598	9	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	115.2010	0.000	2	115.2010	0.000	2	115.2010	0.000	2	113.4076	8.598	9	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(N[6]C[6]2)(CC[5a]HH)(O)	116.8670	0.000	1	116.8670	0.000	1	111.3300	23.079	3	113.4076	8.598	9	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	N[6]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	C(N[6]C[6]2)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,2|H<1>,4|C<3>}	C(N[6]C[6]2)(CC[5a]HH)(O)	108.5615	0.414	2	108.5615	0.171	2	111.3300	23.079	3	113.4076	8.598	9	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]2)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<3>,1|H<1>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	114.1470	0.000	1	114.1470	0.000	1	114.1470	0.000	1	113.4076	8.598	9	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(O)	114.9420	0.000	1	114.9420	0.000	1	114.9420	0.000	1	113.4076	8.598	9	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6]-3:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[6]C[6]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(C[6]C[6]2)(CC[5a]HH)(CHH)	118.7250	0.000	1	118.7250	0.000	1	118.7250	0.000	1	118.1980	0.555	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCHH)	C(C[6a]C[6a]2)(CC[5a]HH)(CHH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	C(C[6a]C[6a]2)(CC[5a]HH)(CHH)	117.6710	0.000	1	117.6710	0.000	1	117.6710	0.000	1	118.1980	0.555	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	3:4:4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[5]-3:C-4:C-4:	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(C[5]C[5]2)(CC[5a]HH)(CH3)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(C[5]C[5]2)(CC[5a]HH)(CH3)	110.4780	0.000	1	110.4780	0.000	1	110.4780	0.000	1	110.4780	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	C(CC[5a]HH)(O)2	115.8347	2.005	3	115.8347	4.019	3	115.7729	1.473	7	115.7729	1.473	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:1:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCHH)	C(CC[5a]HH)(O)2	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[5a]HH)(O)2	115.7265	0.510	4	115.7265	0.260	4	115.7729	1.473	7	115.7729	1.473	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6]C[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6]C[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH){1|O<1>,3|C<4>}	C(CC[5a]HH)(OH)(O)	113.6030	0.000	1	113.6030	0.000	1	113.6030	0.000	1	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C)(CCHH){2|C<3>,2|C<4>}	C(CC[5a]HH)(OC)(O)	115.3170	0.000	1	115.3170	0.000	1	115.7945	0.456	2	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	C(CC[5a]HH)(OC)(O)	116.2720	0.000	1	116.2720	0.000	1	115.7945	0.456	2	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(CC)(O)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HH)(CC)(O)	110.0990	0.000	1	109.7627	0.163	3	109.7627	0.163	3	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(CC)(O)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(CC)(O)	109.5945	0.395	2	109.7627	0.163	3	109.7627	0.163	3	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(NS)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]HH)(NS)(O)	116.8340	0.000	1	116.8340	0.000	1	116.8340	0.000	1	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(CCHH){3|C<3>}	C(CC[5a]HH)(OC)(O)	113.0530	0.000	1	113.0530	0.000	1	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(CCHH){3|C<3>}	C(CC[5a]HH)(OH)(O)	114.3550	0.000	1	114.3550	0.000	1	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	C(CC[5a]HH)(OC)(O)	116.2145	2.333	2	114.9400	7.594	3	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(OC)(O)	112.3910	0.000	1	114.9400	7.594	3	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HH)(OH)(O)	117.0010	0.000	1	112.6197	4.950	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	C(CC[5a]HH)(OH)(O)	111.9569	1.694	10	112.6197	4.950	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(OH)(O)	114.8660	0.000	1	112.6197	4.950	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(CC[5a]HH)(OC)(O)	113.0910	0.000	1	113.0910	0.000	1	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	C(CC[5a]HH)(OC)(O)	114.4240	0.000	1	112.3720	8.421	2	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	C(CC[5a]HH)(OC)(O)	110.3200	0.000	1	112.3720	8.421	2	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,2|C<3>}	C(CC[5a]HH)(OC)(O)	114.2240	0.000	1	114.9570	1.075	2	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(OC)(O)	115.6900	0.000	1	114.9570	1.075	2	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OCo)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(OCo)(O)	113.3660	0.000	1	113.3660	0.000	1	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<3>,1|N<2>,2|H<1>}	C(CC[5a]HH)(OH)(O)	113.1140	1.058	2	114.3282	4.238	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HH)(OH)(O)	117.5740	1.006	2	114.3282	4.238	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|F<1>,1|H<1>,2|C<3>}	C(CC[5a]HH)(OH)(O)	111.2710	0.000	1	114.3282	4.238	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	C(CC[5a]HH)(OH)(O)	114.4960	0.000	1	114.3282	4.238	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(OH)(O)	114.1325	1.474	6	114.3282	4.238	12	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(ONi)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(ONi)(O)	113.1830	0.000	1	113.1830	0.000	1	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH){1|C<4>,2|C<3>}	C(CC[5a]HH)(OH)(O)	114.5540	0.000	1	116.5210	2.165	6	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH){1|H<1>,2|C<3>}	C(CC[5a]HH)(OH)(O)	116.9144	1.243	5	116.5210	2.165	6	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	C(CC[5a]HH)(OC)(O)	114.1400	0.000	1	114.1400	0.000	1	114.0271	5.037	43	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CCHH){1|C<2>,1|H<1>,4|C<3>}	C(CC[5a]HH)(OC)(O)	114.1780	0.000	1	114.1780	0.000	1	113.9200	0.133	2	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C(CC[5a]HH)(OC)(O)	113.6620	0.000	1	113.6620	0.000	1	113.9200	0.133	2	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|C<4>}	C(CC[5a]HH)(OC)(O)	113.5770	0.000	1	113.5770	0.000	1	112.2120	3.543	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OC[6a])(O)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	C(CC[5a]HH)(OC[6a])(O)	113.1900	0.000	1	113.1900	0.000	1	112.2120	3.543	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<3>}	C(CC[5a]HH)(OC)(O)	112.6595	0.333	2	112.6595	0.111	2	112.2120	3.543	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH){1|H<1>}	C(CC[5a]HH)(OH)(O)	112.7310	0.000	1	112.7310	0.000	1	112.2120	3.543	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|Cl<1>,1|N<3>,2|C<3>}	C(CC[5a]HH)(OH)(O)	108.4550	0.000	1	108.4550	0.000	1	112.2120	3.543	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	C(CC[5a]HH)(OC)(O)	116.5280	0.000	1	116.5280	0.000	1	114.4467	13.479	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	C(CC[5a]HH)(OC)(O)	112.1900	0.000	1	112.1900	0.000	1	114.4467	13.479	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCHH){2|N<3>,4|C<3>}	C(CC[5a]HH)(OC)(O)	119.1170	0.000	1	119.1170	0.000	1	114.4467	13.479	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	C(CC[5a]HH)(OH)(O)	111.1585	3.194	2	111.1585	10.202	2	114.4467	13.479	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH)	C(CC[5a]HH)(OH)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH){2|C<3>}	C(CC[5a]HH)(OH)(O)	116.5280	0.000	1	116.5280	0.000	1	114.4467	13.479	6	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]N[5,5a]C[5a])(COO)(H)2	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5,5a]C[5a])(COO)(H)2	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,2|O<1>,4|C<3>}	C(CC[5a]HH)(OC)(O)	114.4330	0.000	1	114.4330	0.000	1	114.4330	0.000	1	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH){1|S<2>,4|C<3>}	C(CC[5a]HH)(OC)(O)	113.7803	0.998	3	113.7803	0.997	3	113.7803	0.997	3	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	C(CC[5a]HH)(OC)(O)	114.1950	0.000	1	114.1950	0.000	1	114.1950	0.000	1	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|O<2>,2|C<3>}	C(CC[5a]HH)(OC)(O)	113.6330	0.000	1	113.6330	0.000	1	113.1160	0.516	4	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	C(CC[5a]HH)(OC)(O)	113.2895	0.688	2	113.2895	0.473	2	113.1160	0.516	4	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,1|O<2>}	C(CC[5a]HH)(OC)(O)	112.2520	0.000	1	112.2520	0.000	1	113.1160	0.516	4	113.7631	5.409	73	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:2:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:N-2:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(OZn)(NN)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(OZn)(NN)	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	111.6190	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:2:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-2:N-3:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a])(NCH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	C(CC[5a]HH)(NC[6a])(NCH)	107.2876	1.024	5	107.2876	1.048	5	107.2876	1.048	5	107.2876	1.048	5	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:F-1:F-1:	N[5a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(F)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCFF)	C(CC[5a]FF)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(F)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCFF){2|C<3>,2|H<1>}	C(CC[5a]FF)(NC[6a]H)(O)	112.5680	0.000	1	112.5680	0.000	1	112.5680	0.000	1	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(CCHH)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(CCHH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]HH)(CHH)(H)	112.3760	0.000	1	112.3760	0.000	1	112.3760	0.000	1	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]HH)(CCH)(H)	117.1360	0.000	1	117.1360	0.000	1	114.3460	5.840	3	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(CCHH)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(CCHH){1|H<1>,2|C<4>,3|C<3>}	C(CC[5a]HH)(CCH)(H)	112.9510	0.068	2	112.9510	0.005	2	114.3460	5.840	3	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:I-1:	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(CHN)(I)	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HH)(CHN)(I)	114.4770	0.000	1	114.4770	0.000	1	114.4770	0.000	1	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|N<3>,1|O<1>,4|C<3>}	C(CC[5a]HH)(NC[6a]H)(O)	116.0280	0.000	1	116.0280	0.000	1	112.5728	3.047	13	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(NHN)(O)	111.7127	1.618	3	111.7127	2.619	3	112.5728	3.047	13	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(NCH)(O)	113.6850	0.000	1	113.6850	0.000	1	112.5728	3.047	13	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(NHN)(O)	112.3245	1.485	8	112.3245	2.206	8	112.5728	3.047	13	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,3|C<3>}	C(CC[5a]HH)(CC[6a]H)(H)	112.4050	0.000	1	112.4050	0.000	1	114.4407	5.463	3	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,2|C<3>}	C(CC[5a]HH)(CHH)(H)	113.9240	0.000	1	115.4585	4.709	2	114.4407	5.463	3	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH){1|I<1>,2|C<3>}	C(CC[5a]HH)(CHH)(H)	116.9930	0.000	1	115.4585	4.709	2	114.4407	5.463	3	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]2)(CNO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	C(CC[5a]HH)(NHN)(O)	C(C[5a]C[5a]2)(CNO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|H<1>}	C(CC[5a]HH)(NHN)(O)	109.5320	0.000	1	109.5320	0.000	1	109.5320	0.000	1	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	C(CC[5a]HH)(CCH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){1|C<3>,1|N<3>}	C(CC[5a]HH)(CCH)(H)	114.0960	0.000	1	114.0960	0.000	1	114.1518	1.819	5	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	C(CC[5a]HH)(CHH)(H)	115.8110	0.000	1	115.8110	0.000	1	114.1518	1.819	5	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	C(CC[5a]HH)(CHH)(H)	114.9550	0.000	1	114.9550	0.000	1	114.1518	1.819	5	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH)	C(CC[5a]HH)(CHH)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	C(CC[5a]HH)(CHH)(H)	112.9485	0.989	2	112.9485	0.979	2	114.1518	1.819	5	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	C(CC[5a]HH)(NCH)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>}	C(CC[5a]HH)(NCH)(O)	109.3970	0.000	1	109.3970	0.000	1	112.6028	4.137	5	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(NC[6a]H)(O)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	C(CC[5a]HH)(NC[6a]H)(O)	113.4043	1.111	4	113.4043	1.234	4	112.6028	4.137	5	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH)	C(CC[5a]HH)(NHN)(O)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	C(CC[5a]HH)(NHN)(O)	111.9200	0.000	1	111.9200	0.000	1	111.1020	1.285	3	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH)	C(CC[5a]HH)(NN[5]H)(O)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	C(CC[5a]HH)(NN[5]H)(O)	110.6930	1.252	2	110.6930	1.566	2	111.1020	1.285	3	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	C(CC[5a]HH)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){1|N<2>,3|C<3>}	C(CC[5a]HH)(CC[6a]H)(H)	112.4410	0.000	1	112.4410	0.000	1	113.8190	3.798	2	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(CC[6a]C)(H)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	C(CC[5a]HH)(CC[6a]C)(H)	115.1970	0.000	1	115.1970	0.000	1	113.8190	3.798	2	112.9862	3.723	38	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:2:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:N-2:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]H)(NN)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	C(CC[5a]HH)(NC[6a]H)(NN)	111.1085	2.097	2	111.1085	4.396	2	111.1085	4.396	2	111.1085	4.396	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(CC[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,5|C<3>}	C(CC[5a]HH)(CC[6a]H)(CCO)	110.1290	0.751	2	110.1290	0.564	2	113.3497	13.961	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	C(CC[5a]HH)(CCN)(COO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(CCN)(COO)	118.0290	0.485	2	118.0290	0.235	2	113.3497	13.961	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(CC[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	C(CC[5a]HH)(CC[6a]H)(CCO)	111.5660	0.000	1	111.8910	0.211	2	113.3497	13.961	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	C(CC[5a]HH)(CC[6a]H)(CCO)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(CC[6a]H)(CCO)	112.2160	0.000	1	111.8910	0.211	2	113.3497	13.961	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:N-3:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]H)(NCuC)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	C(CC[5a]HH)(NC[6a]H)(NCuC)	106.8755	0.791	2	106.8755	0.626	2	106.9807	1.099	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:N-3:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]H)(NHN)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	C(CC[5a]HH)(NC[6a]H)(NHN)	106.1170	0.000	1	106.1170	0.000	1	106.9807	1.099	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:N-3:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]H)(NRuC)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	C(CC[5a]HH)(NC[6a]H)(NRuC)	108.7860	0.000	1	108.7860	0.000	1	106.9807	1.099	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:N-3:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]Os)(NHN)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	C(CC[5a]HH)(NC[6a]Os)(NHN)	106.0790	0.000	1	106.0790	0.000	1	106.9807	1.099	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:N-3:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	C(CC[5a]HH)(NC[6a]Ru)(NHN)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	C(CC[5a]HH)(NC[6a]Ru)(NHN)	107.1510	0.000	1	107.1510	0.000	1	106.9807	1.099	6	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	C(CC[5a]HH)(CC[6a]H)(COO)	C(C[5a]C[5a]N[5a])(CCC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	C(CC[5a]HH)(CC[6a]H)(COO)	111.3170	0.000	1	111.3170	0.000	1	111.3170	0.000	1	110.2538	16.518	13	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CCHH)	C(CC[5a]HH)(CH3)(O)	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HH)(CH3)(O)	113.9380	0.000	1	113.9380	0.000	1	113.9380	0.000	1	113.2040	3.097	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6]-4:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	C(C[6]C[6]2O)(CC[5a]HH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|H<1>,2|C<3>}	C(C[6]C[6]2O)(CC[5a]HH)(O)	111.1960	0.000	1	111.1960	0.000	1	111.1960	0.000	1	113.2040	3.097	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:4:1:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])(CCO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	C(CC[5a]HH)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CCO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	C(CC[5a]HH)(CCHH)(O)	114.4780	0.000	1	114.4780	0.000	1	114.4780	0.000	1	113.2040	3.097	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HH)(CH3)(CCH)	117.6380	0.000	1	117.9795	0.233	2	117.9795	0.233	2	117.9795	0.233	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:1:1:	3:3:4:	4:4:3:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	C(CC[5a]HH)(CH3)(CCH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){2|C<3>,2|H<1>}	C(CC[5a]HH)(CH3)(CCH)	118.3210	0.000	1	117.9795	0.233	2	117.9795	0.233	2	117.9795	0.233	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:2:4:	3:4:1:	C[5a]-3:C-3:S-2:H-1:	C[5a]-3:N[5a]-2:C-4:	N[6]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	C(N[6]C[6]2)(CC[5a]HS)(O)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	C(N[6]C[6]2)(CC[5a]HS)(O)	114.3670	0.000	1	114.3670	0.000	1	114.3670	0.000	1	114.3670	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO){1|H<1>,2|C<3>}	C(CC[5a]HO)(OC)(O)	108.7280	0.000	1	108.7280	0.000	1	108.7280	0.000	1	109.7220	1.505	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(CC[5a]HO)(OC[6])(O)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|C<4>}	C(CC[5a]HO)(OC[6])(O)	110.6720	0.949	2	110.6720	0.900	2	110.6720	0.900	2	109.7220	1.505	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	C(CC[5a]HO)(OC)(O)	108.8160	0.000	1	108.8160	0.000	1	108.8160	0.000	1	109.7220	1.505	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	C(CC[5a]HO)(NCH)(O)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|Br<1>,1|H<1>}	C(CC[5a]HO)(NCH)(O)	110.5845	1.242	4	110.5845	1.542	4	110.5845	1.542	4	110.5845	1.542	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHO)	C(C[6a]C[6a]2)(CC[5a]HO)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHO){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a]HO)(O)	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	111.9570	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO)	C(CC[5a]HO)(OC)(O)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO){1|H<1>,2|C<3>}	C(CC[5a]HO)(OC)(O)	109.3590	0.000	1	109.3590	0.000	1	109.3590	0.000	1	109.3590	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){1|C<4>,3|C<3>}	C(CC[5a]CH)(NHH)(O)	116.2760	0.000	1	115.9365	0.231	2	115.9365	0.231	2	113.6447	15.873	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){4|C<3>}	C(CC[5a]CH)(NHH)(O)	115.5970	0.000	1	115.9365	0.231	2	115.9365	0.231	2	113.6447	15.873	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:2:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO)	C(CC[5a]HO)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HO)(NCH)(O)	109.0610	0.000	1	109.0610	0.000	1	109.0610	0.000	1	113.6447	15.873	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:2:4:	3:4:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C[5]-3:C-4:H-1:	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(C[5]C[5]O[5])(CC[5a]CH)(H)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	C(C[5]C[5]O[5])(CC[5a]CH)(H)	111.0800	0.000	1	111.0800	0.000	1	111.0800	0.000	1	111.0800	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CCCH){3|C<3>}	C(CC[5a]CH)(OC)(O)	111.7430	0.955	2	111.7430	0.911	2	111.7430	0.911	2	111.7548	4.722	6	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:2:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]S[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]S[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCCH){1|C<2>,1|N<3>,2|C<3>}	C(CC[5a]CH)(OC)(O)	111.7608	2.751	4	111.7608	7.567	4	111.7608	7.567	4	111.7548	4.722	6	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN){2|C<3>,2|H<1>}	C(CC[5a]HN)(NCH)(O)	114.5650	0.511	2	114.5650	0.261	2	114.5650	0.261	2	110.4657	22.852	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:2:4:	4:3:1:	C[5a]-3:N[6]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]CH)	C(CC[5a]N[6]H)(NC[6a]H)(O)	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]CH){2|C<3>}	C(CC[5a]N[6]H)(NC[6a]H)(O)	106.3665	1.039	2	106.3665	1.079	2	106.3665	1.079	2	110.4657	22.852	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:2:4:	4:3:3:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(CC[5a]CH)(CCO)(CSS)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	C(CC[5a]CH)(CCO)(CSS)	110.3110	0.000	1	110.3110	0.000	1	110.3110	0.000	1	112.4070	8.786	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:2:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	C(CC[5a]C[6a]H)(CCH)(COO)	114.5030	0.000	1	114.5030	0.000	1	114.5030	0.000	1	112.4070	8.786	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	C(C[6a]C[6a]2)(CC[5a]HN)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]HN)(O)	108.2690	0.000	1	108.2690	0.000	1	108.2690	0.000	1	110.4866	3.890	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]2H)(O)	109.9815	1.549	4	109.9815	2.399	4	109.9815	2.399	4	110.4866	3.890	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	3:4:1:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]2)2(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH)	C(C[6a]C[6a]2)(CC[5a]2H)(O)	C(C[5a]C[5a]2)2(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH){1|C<4>,2|C<3>}	C(C[6a]C[6a]2)(CC[5a]2H)(O)	112.6055	1.107	2	112.6055	1.225	2	112.6055	1.225	2	110.4866	3.890	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:1:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH)	C(CC[5a]C[6a]H)(H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]C[6a]H)(H)(O)	107.2040	0.000	1	107.2040	0.000	1	107.2040	0.000	1	107.2040	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|C<4>,1|H<1>,4|C<3>}	C(CC[5a]CH)(OC)(O)	114.1965	2.213	2	114.1965	4.895	2	112.9575	5.383	6	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCCH){1|H<1>,2|C<3>}	C(CC[5a]CH)(OC)(O)	111.5850	3.697	2	111.5850	13.666	2	112.9575	5.383	6	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH){3|C<3>}	C(CC[5a]CH)(OC)(O)	113.0910	1.218	2	113.0910	1.483	2	112.9575	5.383	6	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH)	C(CC[5a]CH)(OSn)(O)	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH){1|H<1>}	C(CC[5a]CH)(OSn)(O)	113.6445	1.597	4	113.6445	2.550	4	112.9445	2.731	6	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCCH){4|C<3>}	C(CC[5a]CH)(OC)(O)	111.5445	0.354	2	111.5445	0.126	2	112.9445	2.731	6	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[5a]CH)(OC)(O)	113.8500	0.317	2	113.8500	0.100	2	113.9536	6.022	10	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	C(CC[5a]CH)(OC)(O)	111.5620	1.151	2	111.5620	1.325	2	113.9536	6.022	10	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<2>,1|N<3>,2|C<3>}	C(CC[5a]CH)(OC)(O)	114.7853	2.726	6	114.7853	7.432	6	113.9536	6.022	10	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	C(CC[5a]HN)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){2|C<3>,2|H<1>}	C(CC[5a]HN)(OC)(O)	109.9110	0.000	1	109.9110	0.000	1	109.9110	0.000	1	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	C(CC[5a]2H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]2H)(OC)(O)	110.1335	1.368	2	110.1335	1.872	2	110.1335	1.872	2	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CH)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CH){2|C<4>}	C(CC[5a]C[6a]H)(OC)(O)	111.7050	0.000	1	111.7050	0.000	1	111.7050	0.000	1	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(OC)(O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH){1|N<2>,3|C<3>}	C(CC[5a]C[6a]H)(OC)(O)	112.8840	0.000	1	112.8840	0.000	1	112.8840	0.000	1	112.9524	5.130	27	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN){1|H<1>,2|C<3>}	C(CC[5a]HN)(NCH)(O)	114.6720	0.000	1	114.6720	0.000	1	114.6720	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN){1|H<1>}	C(CC[5a]HN)(NCH)(O)	109.3380	0.000	1	109.3380	0.000	1	109.3380	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5a]CH)	C(CC[5a]2H)(CC[6a]Cl)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5a]CH){1|H<1>,2|C<3>}	C(CC[5a]2H)(CC[6a]Cl)(H)	110.5890	0.000	1	110.5890	0.000	1	110.5890	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	C(CC[5a]2H)(CC[6a]Cl)(H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){2|C<3>,2|H<1>}	C(CC[5a]2H)(CC[6a]Cl)(H)	108.2240	0.000	1	108.2240	0.000	1	108.2240	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	C(CC[5a]C[6a]H)(CCC)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CCC)(H)	119.5885	0.402	2	119.5885	0.162	2	113.7297	16.357	7	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	C(CC[5a]C[6a]H)(CC[6a]H)(H)	111.1470	0.170	2	111.1470	0.029	2	113.7297	16.357	7	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH)	C(CC[5a]C[6a]H)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH){2|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CCH)(H)	111.5457	0.908	3	111.5457	0.825	3	113.7297	16.357	7	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C[6a]-3:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(O)	114.3540	0.000	1	114.3540	0.000	1	114.3540	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(NC[6a]S)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[6a]H)(NC[6a]S)(O)	107.0195	1.412	4	107.0195	1.993	4	107.0195	1.993	4	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>}	C(CC[5a]C[6a]H)(CC[6a]H)(H)	112.0630	0.000	1	112.0630	0.000	1	112.0630	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]HN)(NCH)(O)	115.6020	0.000	1	115.6020	0.000	1	115.6020	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:N-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN)	C(CC[5a]HN)(NCH)(O)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN){2|H<1>}	C(CC[5a]HN)(NCH)(O)	110.3010	0.000	1	110.3010	0.000	1	110.3010	0.000	1	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:1:	C[5a]-3:N[6]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH)	C(CC[5a]N[6]H)(NCH)(O)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]N[6]H)(NCH)(O)	114.5335	1.237	2	114.5335	1.530	2	114.5335	1.530	2	111.8284	14.496	21	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN)	C(CC[5a]HN)(CHH)(COO)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN){2|C<3>}	C(CC[5a]HN)(CHH)(COO)	110.9910	0.000	1	110.9910	0.000	1	110.9910	0.000	1	113.2252	2.248	6	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:C[6a]-3:C-3:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(CC[6a]CH)	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(CC[6a]CH){1|C<3>,2|C<4>}	C(CC[5a]C[6a]H)(C[6a]C[6a]2)(CCH)	114.4750	0.000	1	114.4750	0.000	1	114.4750	0.000	1	113.2252	2.248	6	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(CHH)(CHO)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	C(CC[5a]C[6a]H)(CHH)(CHO)	114.0530	1.044	2	114.0530	1.089	2	114.0530	1.089	2	113.2252	2.248	6	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:N-3:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	C(CC[5a]C[6a]H)(CC[6a]H)(NCH)	113.8900	0.000	1	113.8900	0.000	1	113.8900	0.000	1	113.2252	2.248	6	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:3:3:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:C-3:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	C(CC[5a]C[6a]H)(CCH)(COO)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	C(CC[5a]C[6a]H)(CCH)(COO)	111.8890	0.000	1	111.8890	0.000	1	111.8890	0.000	1	113.2252	2.248	6	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:1:	3:3:4:	4:4:1:	C[5a]-3:C[5a]-3:C-3:C-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])2(CCO)(C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CCO)(C)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C(CC[5a]2C)(CH3)(O)	107.0070	2.984	2	107.0070	8.904	2	107.0070	8.904	2	107.0070	8.904	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5a]-3:C-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO){2|H<1>}	C(CC[5a]CO)(OC)(O)	107.8905	1.991	2	107.8905	3.962	2	107.8905	3.962	2	107.4025	3.766	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5a]-3:C-3:N-3:O-2:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCNO)	C(CC[5a]NO)(OC)(O)	C(C[5a]C[5a,6a]C[5a,6])(COO)(NCO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CCNO){1|H<1>,3|C<3>,3|C<4>}	C(CC[5a]NO)(OC)(O)	108.7010	0.000	1	108.7010	0.000	1	108.7010	0.000	1	107.4025	3.766	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:2:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-3:O-2:	N[5a]-3:C[5a]-3:C-4:	C-4:N-2:H-1:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO)	C(CC[5a]C[6a]O)(NC[6a])(H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHN)(OH)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CO){4|C<3>}	C(CC[5a]C[6a]O)(NC[6a])(H)	105.1280	0.000	1	105.1280	0.000	1	105.1280	0.000	1	107.4025	3.766	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5a]-3:C-3:C-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO)	C(CC[5a]CO)(CC[6a]H)(H)	C(C[5a]C[5a]N[5a])(CCH)(COO)(OH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCO){2|H<1>}	C(CC[5a]CO)(CC[6a]H)(H)	111.8645	0.828	2	111.8645	0.686	2	111.8645	0.686	2	110.9843	2.667	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:3:2:	3:3:4:	4:3:1:	C[5a]-3:C[6a]-3:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO)	C(CC[5a]C[6a]O)(NC[6a]H)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CO){2|C<3>,2|H<1>}	C(CC[5a]C[6a]O)(NC[6a]H)(O)	109.2240	0.000	1	109.2240	0.000	1	109.2240	0.000	1	110.9843	2.667	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:1:	3:2:4:	3:4:2:	C[5a]-3:C-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C[6a]-3:C-4:N-2:	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH)	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]CH)(NN)	109.2640	0.000	1	109.2640	0.000	1	109.2640	0.000	1	109.2640	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	C(C[6a]C[6a]2)(CC[5a]CH)(O)	110.3355	0.111	2	110.3355	0.012	2	110.3355	0.012	2	109.7940	0.442	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH){1|C<3>}	C(C[6a]C[6a]2)(CC[5a]CH)(O)	109.5190	0.000	1	109.5190	0.000	1	109.5190	0.000	1	109.7940	0.442	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:1:	3:3:4:	3:4:1:	C[5a]-3:C-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(C[6a]C[6a]2)(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]CH)(O)	108.9860	0.000	1	108.9860	0.000	1	108.9860	0.000	1	109.7940	0.442	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]C[6a]C)(OC)(O)	104.0350	0.000	1	104.0350	0.000	1	110.0610	16.504	4	110.8566	15.543	5	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CC){2|C<3>,2|H<1>}	C(CC[5a]C[6a]C)(OC)(O)	112.0697	0.740	3	112.0697	0.548	3	110.0610	16.504	4	110.8566	15.543	5	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:3:	3:3:4:	4:2:1:	C[5a]-3:C[6a]-3:C-4:C-3:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CC)	C(CC[5a]C[6a]C)(OC)(O)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(COO)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CC){1|C<3>,1|H<1>}	C(CC[5a]C[6a]C)(OC)(O)	114.0390	0.000	1	114.0390	0.000	1	114.0390	0.000	1	110.8566	15.543	5	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[5a]-3:C[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){1|C<4>,1|H<1>}	C(CC[5a]2C)(CH3)(O)	108.3737	2.351	6	108.2299	6.523	8	108.2299	6.523	8	108.2299	6.523	8	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:3:4:3:	3:3:4:	4:4:1:	C[5a]-3:C[5a]-3:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC)	C(CC[5a]2C)(CH3)(O)	C(C[5a]C[5a]N[5a])2(CH3)(CCO)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]CC){2|H<1>}	C(CC[5a]2C)(CH3)(O)	107.7985	4.187	2	108.2299	6.523	8	108.2299	6.523	8	108.2299	6.523	8	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	2:2:4:	4:2:1:	C[5a]-3:C-4:C-3:F-1:	N[5a]-2:S[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF)	C(CC[5a]CF)(OC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(COO)(F)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCF){2|C<3>}	C(CC[5a]CF)(OC)(O)	108.7970	0.113	2	108.7970	0.013	2	108.7970	0.013	2	108.7970	0.013	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH)	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH){1|C<3>}	C(CC[5a]CH)(NCC)(O)	112.4830	0.000	1	112.4830	0.000	1	112.4830	0.000	1	109.2963	7.625	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	2:2:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	C(CC[5a]CH)(NCC)(O)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	C(CC[5a]CH)(NCC)(O)	107.7030	0.132	2	107.7030	0.017	2	107.7030	0.017	2	109.2963	7.625	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:2:4:	3:4:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	N[5]-3:C-4:O-1:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH)	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH){1|C<3>}	C(N[5]C[5,5,6]S[5])(CC[5a]CH)(O)	109.2490	0.000	1	109.2490	0.000	1	109.2490	0.000	1	109.2490	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:2:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(CC[5a]CH)(CC[5a]H)(H)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	C(CC[5a]CH)(CC[5a]H)(H)	109.9940	0.000	1	109.9940	0.000	1	109.9940	0.000	1	109.9940	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:2:4:	4:3:3:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:N-3:	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	C(CC[5a]CH)(CC[5a]H)(NOO)	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	C(CC[5a]CH)(CC[5a]H)(NOO)	113.6145	0.807	2	113.6145	0.651	2	113.6145	0.651	2	113.6145	0.651	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:H-1:O-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(CC[5a]CH)(H)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	C(CC[5a]CH)(H)(O)	108.3770	0.000	1	108.3770	0.000	1	108.3770	0.000	1	110.8850	3.437	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH)	C(CC[5a]CH)(O)2	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<4>,2|C<3>}	C(CC[5a]CH)(O)2	111.9340	1.286	2	111.9340	1.653	2	111.9340	1.653	2	110.8850	3.437	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:1:1:	C[5a]-3:C[6]-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:O-1:O-1:	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH)	C(CC[5a]C[6]H)(O)2	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH){2|C<3>}	C(CC[5a]C[6]H)(O)2	111.2950	0.000	1	111.2950	0.000	1	111.2950	0.000	1	110.8850	3.437	4	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|H<1>,1|S<4>,2|C<3>}	C(CC[5a]CH)(OC)(O)	109.3680	0.000	1	109.3680	0.000	1	110.8367	1.952	6	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]CH)(OC)(O)	110.9330	0.000	1	110.9330	0.000	1	110.8367	1.952	6	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	C(CC[5a]CH)(OC)(O)	111.2300	0.000	1	111.2300	0.000	1	110.8367	1.952	6	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]CH)(OC)(O)	111.7740	2.209	2	111.7740	4.880	2	110.8367	1.952	6	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(CC[5a]CH)(OC[5])(O)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	C(CC[5a]CH)(OC[5])(O)	109.9410	0.000	1	109.9410	0.000	1	110.8367	1.952	6	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH){1|C<3>,1|N<2>}	C(CC[5a]CH)(OC)(O)	110.6470	0.976	2	110.6470	0.952	2	110.7930	0.540	3	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>,1|S<4>}	C(CC[5a]CH)(OC)(O)	111.0850	0.000	1	111.0850	0.000	1	110.7930	0.540	3	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH)	C(CC[5a]CH)(OH)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH){4|C<3>}	C(CC[5a]CH)(OH)(O)	108.5930	0.000	1	108.5930	0.000	1	113.3663	32.260	3	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CCCH)	C(CC[5a]CH)(OC)(O)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	C(CC[5a]CH)(OC)(O)	115.7530	5.508	2	115.7530	30.342	2	113.3663	32.260	3	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C[5]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|H<1>,3|C<3>}	C(CC[5a]C[5]H)(OC)(O)	109.3110	2.705	2	109.3110	7.319	2	109.1867	3.706	3	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:2:1:	C[5a]-3:C[5]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	C(CC[5a]C[5]H)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	C[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>}	C(CC[5a]C[5]H)(OC)(O)	108.9380	0.000	1	108.9380	0.000	1	109.1867	3.706	3	111.0039	7.837	15	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]CH)(CCH)(H)	111.8680	0.000	1	111.8680	0.000	1	110.7205	2.634	2	110.9591	2.625	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(CC[5a]CH)(CN[5]O)(H)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	C(CC[5a]CH)(CN[5]O)(H)	109.5730	0.000	1	109.5730	0.000	1	110.7205	2.634	2	110.9591	2.625	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH)	C(CC[5a]CH)(CCH)(H)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH){1|H<1>}	C(CC[5a]CH)(CCH)(H)	110.2810	0.000	1	110.2810	0.000	1	110.2810	0.000	1	110.9591	2.625	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(CC[5a]CH)(CCC)(H)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	C(CC[5a]CH)(CCC)(H)	112.7215	1.487	2	112.7215	2.211	2	112.7215	2.211	2	110.9591	2.625	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	C(CC[5a]CH)(NHH)(O)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	C(CC[5a]CH)(NHH)(O)	109.7745	1.145	2	109.7745	1.311	2	109.7745	1.311	2	110.9591	2.625	7	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	C(CC[5a]CH)(CF3)(CCC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	C(CC[5a]CH)(CF3)(CCC)	112.6560	0.000	1	112.6560	0.000	1	112.6560	0.000	1	114.0040	3.634	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:1:	3:3:4:	4:4:3:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:S-4:C-3:	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH)	C(CC[5a]CH)(SC[6a]OO)(CHN)	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	C(CC[5a]CH)(SC[6a]OO)(CHN)	115.3520	0.000	1	115.3520	0.000	1	115.3520	0.000	1	114.0040	3.634	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:2:	3:2:4:	4:2:1:	C[5a]-3:C[5]-4:C-3:O-2:	C[5a]-3:S[5a]-2:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO)	C(CC[5a]C[5]O)(OC)(O)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]H)(COO)(OH)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CO){2|H<1>}	C(CC[5a]C[5]O)(OC)(O)	109.0570	0.000	1	109.0570	0.000	1	109.0570	0.000	1	109.0570	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:O-2:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CF3)(COO)(OH)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCO){2|C<3>,2|H<1>}	C(CC[5a]CO)(OC)(O)	111.9410	0.000	1	111.9410	0.000	1	111.9410	0.000	1	111.5113	1.814	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:2:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:O-2:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO)	C(CC[5a]CO)(OC)(O)	C(C[5a]C[5a]N[5a])(CF3)(COO)(OH)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCCO){4|C<3>}	C(CC[5a]CO)(OC)(O)	111.2965	1.831	2	111.2965	3.351	2	111.2965	3.351	2	111.5113	1.814	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:3:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3)	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[5a]CC)(OC)(O)	112.7280	0.000	1	112.7280	0.000	1	112.7280	0.000	1	112.7280	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:3:	3:3:4:	4:4:1:	C[5a]-3:C-4:C-3:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3)	C(CC[5a]CC)(CCHH)(O)	C(C[5a]C[5a]N[5a])(CHHO)(CCO)(COO)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CC3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	C(CC[5a]CC)(CCHH)(O)	113.3470	0.000	1	113.3470	0.000	1	113.3470	0.000	1	113.3470	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:3:4:	3:2:4:	3:4:1:	C[5a]-3:C-4:C-3:C-4:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:O-1:	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3)	C(C[6a]C[6a]2)(CC[5a]CC)(O)	C(C[5a]C[5a]O[5a])(CB[5]HH)(CC[6a]O)(CH3)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC3){2|C<3>}	C(C[6a]C[6a]2)(CC[5a]CC)(O)	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	111.2010	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	2:2:4:	4:4:1:	C[5a]-3:C-4:C-4:C-3:	N[5a]-2:S[5a]-2:C-4:	C-4:C-4:O-1:	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3)	C(CC[5a]CC)(CH3)(O)	C(C[5a]N[5a]S[5a])(CCHH)2(CCO)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC3){2|C<3>}	C(CC[5a]CC)(CH3)(O)	108.4953	2.753	3	108.4953	7.581	3	108.4953	7.581	3	108.4953	7.581	3	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:2:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:O[5a]-2:C-4:	C-4:N-3:O-1:	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC3)	C(CC[5a]CC)(NHO)(O)	C(C[5a]C[5a]O[5a])(CH3)2(CNO)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC3){1|C<3>,1|C<4>}	C(CC[5a]CC)(NHO)(O)	105.0880	0.549	2	105.0880	0.301	2	105.0880	0.301	2	105.0880	0.301	2	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:2:1:	C[5a]-3:C-4:C-4:C-3:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:O-2:O-1:	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3)	C(CC[5a]CC)(OC)(O)	C(C[5a]C[5a,6a]C[5a])(CH3)2(COO)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC3){1|H<1>,3|C<3>}	C(CC[5a]CC)(OC)(O)	109.0110	0.000	1	109.0110	0.000	1	109.0110	0.000	1	109.0110	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a,6]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3)	C(CC[5a]CC)(CC[6]H)(H)	C(C[5a]C[5a,6]N[5a])(CH3)2(CCH)	C[5a](C[5a,6]C[5a,6,6a]C[6,6])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	C(CC[5a]CC)(CC[6]H)(H)	112.4030	0.000	1	112.4030	0.000	1	112.4030	0.000	1	111.2077	3.273	10	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	C(CC[5a]CC)(CHH)(H)	110.4197	0.362	3	110.4197	0.131	3	111.0749	3.484	9	111.2077	3.273	10	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3)	C(CC[5a]CC)(CHN)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC3){2|C<3>}	C(CC[5a]CC)(CHN)(H)	114.5620	0.000	1	114.5620	0.000	1	111.0749	3.484	9	111.2077	3.273	10	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3)	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C[4])(N[5a]C[5a,6a]H)(CC3){1|H<1>,2|C<3>,2|C<4>}	C(CC[5a]CC)(CHH)(H)	111.2300	0.000	1	111.2300	0.000	1	111.0749	3.484	9	111.2077	3.273	10	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3)	C(CC[5a]CC)(CHH)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC3){4|C<3>}	C(CC[5a]CC)(CHH)(H)	109.2870	0.733	2	109.2870	0.537	2	111.0749	3.484	9	111.2077	3.273	10	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3)	C(CC[5a]CC)(CC[5]H)(H)	C(C[5a]C[5a]N[5a])(CH3)2(CCH)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CC3){1|H<1>}	C(CC[5a]CC)(CC[5]H)(H)	110.3810	0.000	1	110.3810	0.000	1	111.0749	3.484	9	111.2077	3.273	10	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:3:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:N[5a]-3:C-4:	C-4:C-3:H-1:	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3)	C(CC[5a]CC)(CC[3]H)(H)	C(C[5a]C[5a]N[5a])(CHHN)(CH3)(CCH)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC3){2|H<1>}	C(CC[5a]CC)(CC[3]H)(H)	113.6680	0.000	1	113.6680	0.000	1	111.0749	3.484	9	111.2077	3.273	10	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	3:4:4:3:	3:3:4:	4:4:1:	C[5a]-3:C-4:C-4:C-3:	C[5a]-3:C[5a]-3:C-4:	C-4:C-4:O-1:	C(C[5a]C[5a]2)(CH3)2(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3)	C(CC[5a]CC)(CC[5]CC)(O)	C(C[5a]C[5a]2)(CH3)2(CCO)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC3){1|H<1>}	C(CC[5a]CC)(CC[5]CC)(O)	107.3560	0.000	1	107.3560	0.000	1	107.3560	0.000	1	107.3560	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	930	0:SP3_SP2_SP2	C	C[5a]	C	4:3:3:1:	3:2:4:	4:4:3:	C[5]-4:C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-4:C-3:	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	C(CC[5a]C[5]H)(CH3)(CHH)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){2|C<4>}	C(CC[5a]C[5]H)(CH3)(CHH)	115.3240	0.000	1	115.3240	0.000	1	115.3240	0.000	1	115.3240	0.000	1	112.4502	8.776	437	112.4502	8.776	437
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	2:2:4:	4:2:	C[5a]-3:N-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:N-2:	C(C[5a]N[5a]O[5a])(NN)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHN)	N(CC[5a]HH)(NN)	C(C[5a]N[5a]O[5a])(NN)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHN){1|C<3>}	N(CC[5a]HH)(NN)	109.7980	0.000	1	109.7980	0.000	1	109.7980	0.000	1	109.7980	0.000	1	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:2:4:	3:4:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C[6a]-3:C-4:	C(C[5a]C[5a]O[5a])(NC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	N(C[6a]C[6a]2)(CC[5a]HH)	C(C[5a]C[5a]O[5a])(NC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	N(C[6a]C[6a]2)(CC[5a]HH)	112.5703	1.560	3	112.5703	2.432	3	112.5703	2.432	3	112.5703	2.432	3	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:2:4:	4:2:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:N-2:	C(C[5a]C[5a]O[5a])(NN)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHN)	N(CC[5a]HH)(NN)	C(C[5a]C[5a]O[5a])(NN)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHN){1|C<3>,1|N<3>}	N(CC[5a]HH)(NN)	114.6545	0.301	2	114.6545	0.090	2	114.6545	0.090	2	114.6545	0.090	2	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[5a]H)	C(C[5a]C[5a]S[5a])(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[5a]H)	111.7740	0.000	1	111.7740	0.000	1	111.8118	0.365	4	111.5866	0.527	5	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]S[5a])(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	N(CC[5a]HH)(CC[6a]H)	C(C[5a]C[5a]S[5a])(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	N(CC[5a]HH)(CC[6a]H)	111.8243	0.740	3	111.8243	0.547	3	111.8118	0.365	4	111.5866	0.527	5	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:2:4:	4:3:	C[5a]-3:N-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:C-3:	C(C[5a]N[5a]2)(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN)	N(CC[5a]HH)(CC[6a]2)	C(C[5a]N[5a]2)(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN){3|C<3>}	N(CC[5a]HH)(CC[6a]2)	110.6860	0.000	1	110.6860	0.000	1	110.6860	0.000	1	111.5866	0.527	5	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:3:4:	4:2:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:N-2:	C(C[5a]C[5a]N[5a])(NN)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	N(CC[5a]HH)(NN)	C(C[5a]C[5a]N[5a])(NN)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	N(CC[5a]HH)(NN)	112.4460	0.000	1	112.4460	0.000	1	112.4460	0.000	1	112.4460	0.000	1	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:N-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a,6a]C[5a])(NC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	N(CC[5a]HH)(CSS)	C(C[5a]C[5a,6a]C[5a])(NC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){1|H<1>,1|S<2>,2|C<3>}	N(CC[5a]HH)(CSS)	112.1920	0.144	2	112.1920	0.021	2	112.1920	0.021	2	111.2190	2.851	3	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:2:1:1:	3:3:4:	4:3:	C[5a]-3:N-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-3:	C(C[5a]C[5a]N[5a])(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN)	N(CC[5a]HH)(CC[6a]2)	C(C[5a]C[5a]N[5a])(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN){1|C<4>,2|C<3>}	N(CC[5a]HH)(CC[6a]2)	109.2730	0.000	1	109.2730	0.000	1	109.2730	0.000	1	111.2190	2.851	3	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:3:2:1:	3:3:4:	4:2:	C[5a]-3:C[6a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:N-2:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN)	N(CC[5a]C[6a]H)(NN)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	N(CC[5a]C[6a]H)(NN)	110.0530	0.000	1	110.0530	0.000	1	110.0530	0.000	1	110.0530	0.000	1	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:3:4:2:	3:2:4:	4:3:	C[5a]-3:C[6a]-3:C-4:N-2:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CHHO)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CN)	N(CC[5a]C[6a]C)(COO)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CHHO)(NC)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CN){1|H<1>,1|O<2>}	N(CC[5a]C[6a]C)(COO)	105.7470	0.000	1	105.7470	0.000	1	105.7470	0.000	1	105.7470	0.000	1	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:4:2:1:	3:2:4:	4:3:	C[5a]-3:C-4:N-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:C-3:	C(C[5a]C[5a]O[5a])(CCCH)(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	N(CC[5a]CH)(COO)	C(C[5a]C[5a]O[5a])(CCCH)(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	N(CC[5a]CH)(COO)	108.5120	0.000	1	108.5120	0.000	1	108.5120	0.000	1	109.5595	2.195	2	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:4:2:1:	3:2:4:	4:3:	C[5a]-3:C-4:N-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:S-3:	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN)	N(CC[5a]CH)(SCO)	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN){1|C<3>,1|N<2>}	N(CC[5a]CH)(SCO)	110.6070	0.000	1	110.6070	0.000	1	110.6070	0.000	1	109.5595	2.195	2	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:4:2:1:	3:3:4:	4:2:	C[5a]-3:C[6]-4:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:N-2:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HN)	N(CC[5a]C[6]H)(NN)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HN){1|C<4>,1|S<4>,2|C<3>}	N(CC[5a]C[6]H)(NN)	114.7320	0.000	1	114.7320	0.000	1	114.7320	0.000	1	114.7320	0.000	1	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:4:4:2:	3:2:4:	4:2:	C[5a]-3:C-4:C-4:N-2:	C[5a]-3:N[5a]-2:C-4:	C-4:N-2:	C(C[5a]C[5a]N[5a])(CCCH)(CH3)(NN)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN)	N(CC[5a]CC)(NN)	C(C[5a]C[5a]N[5a])(CCCH)(CH3)(NN)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN){1|C<4>}	N(CC[5a]CC)(NN)	107.8550	0.000	1	107.8550	0.000	1	108.6800	1.361	2	108.6800	1.361	2	111.2666	5.314	22	111.2666	5.314	22
490	727	941	0:SP3_SP2_SP2	C	C[5a]	N	3:4:4:2:	3:2:4:	4:2:	C[5a]-3:C-4:C-4:N-2:	C[5a]-3:N[5a]-2:C-4:	C-4:N-2:	C(C[5a]C[5a]N[5a])(CH3)2(NN)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN)	N(CC[5a]CC)(NN)	C(C[5a]C[5a]N[5a])(CH3)2(NN)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCCN){1|C<4>}	N(CC[5a]CC)(NN)	109.5050	0.000	1	109.5050	0.000	1	108.6800	1.361	2	108.6800	1.361	2	111.2666	5.314	22	111.2666	5.314	22
490	727	945	0:SP3_SP2_SP3	C	C[5a]	P	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:P-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	P(CC[5a]HH)(CC3)2	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	P(CC[5a]HH)(CC3)2	115.1713	0.512	3	115.1713	0.262	3	115.1713	0.262	3	113.4683	20.049	6	113.4683	20.049	6	113.4683	20.049	6
490	727	945	0:SP3_SP2_SP3	C	C[5a]	P	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:P-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]N[5a,6]C[5a])(PCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	P(CC[5a]HH)(CCCH)2	C(C[5a]N[5a,6]C[5a])(PCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>,1|N<3>}	P(CC[5a]HH)(CCCH)2	110.1460	8.160	2	110.1460	66.586	2	110.1460	66.586	2	113.4683	20.049	6	113.4683	20.049	6	113.4683	20.049	6
490	727	945	0:SP3_SP2_SP3	C	C[5a]	P	3:3:1:1:	3:3:4:	4:4:4:	C[5a]-3:P-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:C-4:C-4:	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	P(CC[5a]HH)(CC3)2	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){2|H<1>,2|N<3>}	P(CC[5a]HH)(CC3)2	115.0040	0.000	1	115.0040	0.000	1	115.0040	0.000	1	113.4683	20.049	6	113.4683	20.049	6	113.4683	20.049	6
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(Br)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CBrHH)	H(CC[5a]BrH)	C(C[5a]N[5a]O[5a])(Br)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CBrHH){1|C<3>,1|N<3>}	H(CC[5a]BrH)	109.2285	0.071	2	109.2285	0.005	2	109.2285	0.005	2	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:Cl-1:Cl-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(Cl)2(H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl2H)	H(CC[5a]Cl2)	C(C[5a]N[5a]S[5a])(Cl)2(H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCl2H){1|C<3>,1|N<2>}	H(CC[5a]Cl2)	108.4690	0.000	1	108.4690	0.000	1	108.4690	0.000	1	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(Cl)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CClHH)	H(CC[5a]ClH)	C(C[5a]N[5a]O[5a])(Cl)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CClHH){2|C<3>}	H(CC[5a]ClH)	109.6555	0.028	2	109.6555	0.001	2	109.4194	0.083	13	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(Cl)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]N[5a]O[5a])(Cl)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CClHH){1|C<3>}	H(CC[5a]ClH)	109.3765	0.293	11	109.3765	0.086	11	109.4194	0.083	13	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(Cl)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CClHH)	H(CC[5a]ClH)	C(C[5a]N[5a]S[5a])(Cl)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CClHH){2|C<3>}	H(CC[5a]ClH)	109.6950	0.128	4	109.6950	0.016	4	109.6950	0.016	4	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:F-1:F-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(F)2(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CFFH)	H(CC[5a]FF)	C(C[5a]N[5a]O[5a])(F)2(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CFFH){1|N<3>}	H(CC[5a]FF)	110.5800	0.000	1	110.5800	0.000	1	110.5800	0.000	1	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4605	0.008	2	109.4698	0.001	12	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4717	0.028	10	109.4698	0.001	12	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6])(N[5a]N[5a,6])(CH3){1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4657	0.016	3	109.4657	0.000	3	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4683	0.027	3	109.4491	0.001	9	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4217	0.016	3	109.4491	0.001	9	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4573	0.040	3	109.4491	0.001	9	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	H(CC[5a]HH)	109.4645	0.026	6	109.4664	0.001	24	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4303	0.029	3	109.4664	0.001	24	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4545	0.023	6	109.4664	0.001	24	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4920	0.040	2	109.4664	0.001	24	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3){1|Ir<6>,1|C<3>}	H(CC[5a]HH)	109.4905	0.011	2	109.4664	0.001	24	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3){1|Nb<8>,1|C<4>}	H(CC[5a]HH)	109.5040	0.049	3	109.4664	0.001	24	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]N[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4560	0.014	2	109.4664	0.001	24	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]S[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a])(N[5a]S[5a])(CH3){1|N<2>}	H(CC[5a]HH)	109.4590	0.057	6	109.4590	0.003	6	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a])2(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a])2(CH3){1|Ir<8>}	H(CC[5a]HH)	109.4837	0.037	3	109.4724	0.001	11	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a])2(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a])2(CH3){1|Ni<6>}	H(CC[5a]HH)	109.4553	0.047	3	109.4724	0.001	11	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a])2(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a])2(CH3){1|Si<6>}	H(CC[5a]HH)	109.4758	0.031	5	109.4724	0.001	11	109.4649	0.001	65	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4579	0.028	11	109.4579	0.001	11	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4500	0.018	3	109.7311	0.618	36	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.5258	0.198	6	109.7311	0.618	36	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4702	0.035	6	109.7311	0.618	36	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.3930	0.137	3	109.7311	0.618	36	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){1|Cl<1>,1|C<3>}	H(CC[5a]HH)	110.6250	1.564	3	109.7311	0.618	36	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4629	0.033	9	109.7311	0.618	36	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	110.4625	1.341	6	109.7311	0.618	36	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]N[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4707	0.039	37	109.4687	0.001	49	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]C[5a])(O[5a]N[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4626	0.023	12	109.4687	0.001	49	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4430	0.015	3	109.5589	0.172	45	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.5837	0.462	36	109.5589	0.172	45	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]O[5a])(H)3	C[5a](N[5a]N[5a])(O[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4682	0.021	6	109.5589	0.172	45	109.5636	0.220	141	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a,6])(S[5a]C[5a,6])(CH3){2|C<4>}	H(CC[5a]HH)	109.4915	0.016	2	109.4915	0.000	2	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	110.2095	1.740	15	110.2095	3.027	15	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.8748	1.271	20	109.6131	0.826	54	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.3077	0.481	17	109.6131	0.826	54	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4787	0.025	3	109.6131	0.826	54	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|O<2>}	H(CC[5a]HH)	109.4734	0.023	5	109.6131	0.826	54	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){1|C<4>,1|S<4>}	H(CC[5a]HH)	109.4687	0.010	3	109.6131	0.826	54	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	110.2630	1.559	3	109.6131	0.826	54	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]C[5a])(S[5a]C[5a])(CH3){2|H<1>}	H(CC[5a]HH)	109.4600	0.012	3	109.6131	0.826	54	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4685	0.023	6	109.4685	0.001	6	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	108.2573	4.679	3	109.4113	0.844	58	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|N<2>}	H(CC[5a]HH)	109.4761	0.037	9	109.4113	0.844	58	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	2:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]S[5a])(H)3	C[5a](N[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>}	H(CC[5a]HH)	109.4739	0.040	46	109.4113	0.844	58	109.5844	1.060	135	109.5479	0.491	362	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrHH){1|H<1>,1|N<3>}	H(CC[5a]BrH)	109.4760	0.000	1	109.4760	0.000	1	109.1113	0.100	3	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a]O[5a])(Br)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CBrHH){1|C<3>}	H(CC[5a]BrH)	108.9290	0.006	2	108.9290	0.000	2	109.1113	0.100	3	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(Br)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a]S[5a])(Br)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CBrHH){1|O<1>}	H(CC[5a]BrH)	109.5100	0.018	2	109.5100	0.000	2	109.5100	0.000	2	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(Cl)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a,6a]N[5a])(Cl)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CClHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]ClH)	109.5302	0.185	4	109.5302	0.034	4	109.5752	0.026	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(Cl)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a,6a]N[5a])(Cl)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CClHH){1|H<1>,2|C<3>}	H(CC[5a]ClH)	109.6650	0.055	2	109.6650	0.003	2	109.5752	0.026	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CClHH){1|C<3>}	H(CC[5a]ClH)	109.7545	0.012	2	109.7545	0.000	2	109.3397	0.193	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CClHH){1|N<3>}	H(CC[5a]ClH)	109.1322	0.387	4	109.1322	0.150	4	109.3397	0.193	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(Cl)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]O[5a])(Cl)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CClHH){1|C<3>}	H(CC[5a]ClH)	109.4990	0.000	1	109.4990	0.000	1	109.4990	0.000	1	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(Cl)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]S[5a])(Cl)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CClHH){1|Cl<1>}	H(CC[5a]ClH)	109.1580	0.052	2	109.1580	0.003	2	109.1580	0.003	2	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(Cl)(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CClHH)	H(CC[5a]ClH)	C(C[5a]N[5a,6a]N[5a])(Cl)(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CClHH){2|C<3>}	H(CC[5a]ClH)	109.3427	0.117	4	109.3427	0.014	4	109.3427	0.014	4	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(Cl)(H)2	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CClHH)	H(CC[5a]ClH)	C(C[5a]N[5a]2)(Cl)(H)2	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CClHH){2|C<3>}	H(CC[5a]ClH)	109.4660	0.011	2	109.4660	0.000	2	109.4577	0.021	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(Cl)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CClHH)	H(CC[5a]ClH)	C(C[5a]N[5a]2)(Cl)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CClHH){2|C<3>}	H(CC[5a]ClH)	109.4535	0.185	4	109.4535	0.034	4	109.4577	0.021	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:F-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CFFH){2|C<3>}	H(CC[5a]FF)	110.5520	0.000	1	110.5520	0.000	1	110.9878	2.887	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:F-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CFFH){1|C<4>,1|H<1>}	H(CC[5a]FF)	110.2220	0.000	1	110.2220	0.000	1	110.9878	2.887	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:F-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CFFH){1|C<4>}	H(CC[5a]FF)	110.1040	0.000	1	110.1040	0.000	1	110.9878	2.887	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:F-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CFFH){1|C<4>,1|H<1>}	H(CC[5a]FF)	114.4420	0.000	1	114.4420	0.000	1	110.9878	2.887	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:F-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CFFH){1|C<3>}	H(CC[5a]FF)	110.3035	0.105	2	110.3035	0.011	2	110.9878	2.887	6	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:F-1:F-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(F)2(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CFFH)	H(CC[5a]FF)	C(C[5a]N[5a]2)(F)2(H)	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CFFH){1|H<1>,1|O<1>,2|C<3>}	H(CC[5a]FF)	109.9010	0.000	1	109.9010	0.000	1	109.9010	0.000	1	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5,6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5,6])(N[5a]N[5a])(CH3){1|C<3>,4|C<4>}	H(CC[5a]HH)	110.4113	2.657	3	110.4113	7.062	3	109.7843	1.987	9	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3){1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4747	0.010	3	109.4708	0.000	6	109.7843	1.987	9	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a])(CH3){1|O<2>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4670	0.023	3	109.4708	0.000	6	109.7843	1.987	9	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5,5a]O[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]O[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(O[5a]N[5a])(CH3){1|C<4>,1|N<3>,1|O<1>}	H(CC[5a]HH)	112.9493	1.842	3	112.9493	3.394	3	112.9493	3.394	3	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3){1|C<2>,1|C<4>,1|N<2>,1|S<2>}	H(CC[5a]HH)	109.5015	0.030	2	109.4816	0.003	12	109.4816	0.003	12	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>,1|S<2>}	H(CC[5a]HH)	109.4649	0.058	7	109.4816	0.003	12	109.4816	0.003	12	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.5073	0.029	3	109.4816	0.003	12	109.4816	0.003	12	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	H(CC[5a]HH)	109.5784	0.167	5	109.4878	0.010	21	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a])(CH3){1|O<2>,4|C<3>}	H(CC[5a]HH)	109.4595	0.042	16	109.4878	0.010	21	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]O[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4808	0.016	4	109.4808	0.000	4	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4710	0.030	19	109.4645	0.001	30	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|S<2>,2|C<3>}	H(CC[5a]HH)	109.4517	0.030	3	109.4645	0.001	30	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6,6])(N[5a]N[5a])(CH3){1|O<2>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4539	0.026	8	109.4645	0.001	30	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<2>,1|C<4>,1|N<2>,1|N<3>,1|S<2>}	H(CC[5a]HH)	109.4460	0.034	3	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>,2|H<1>}	H(CC[5a]HH)	109.4575	0.008	2	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<3>,1|O<1>,2|C<4>}	H(CC[5a]HH)	109.4675	0.017	8	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<3>,2|H<1>,2|N<3>}	H(CC[5a]HH)	109.4704	0.040	8	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4744	0.048	22	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.7393	0.792	18	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>,2|H<1>}	H(CC[5a]HH)	109.4607	0.033	3	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>,2|O<2>}	H(CC[5a]HH)	109.4825	0.012	2	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,3|C<3>}	H(CC[5a]HH)	109.4632	0.060	22	109.5231	0.137	88	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4933	0.016	3	109.4933	0.000	3	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]S[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]S[6])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,1|S<2>}	H(CC[5a]HH)	109.4507	0.028	3	109.4507	0.001	3	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(N[5a]C[5a])(CH3){1|C<3>,1|H<1>,1|N<3>,2|C<4>}	H(CC[5a]HH)	109.4763	0.021	3	109.4763	0.000	3	109.5026	0.081	152	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4700	0.031	3	109.4762	0.001	24	109.4744	0.001	27	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3){1|C<3>,3|C<4>}	H(CC[5a]HH)	109.4720	0.013	2	109.4762	0.001	24	109.4744	0.001	27	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3){1|C<4>,1|O<1>,2|C<3>}	H(CC[5a]HH)	109.4833	0.032	3	109.4762	0.001	24	109.4744	0.001	27	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3){1|C<4>,2|C<3>,2|H<1>}	H(CC[5a]HH)	109.4765	0.025	2	109.4762	0.001	24	109.4744	0.001	27	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3){1|H<1>,1|O<1>,2|C<4>}	H(CC[5a]HH)	109.4745	0.025	8	109.4762	0.001	24	109.4744	0.001	27	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]C[5a])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4793	0.023	6	109.4762	0.001	24	109.4744	0.001	27	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]O[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	H(CC[5a]HH)	109.4603	0.016	3	109.4603	0.000	3	109.4744	0.001	27	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]S[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]S[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3){1|C<3>,1|S<4>,3|C<4>}	H(CC[5a]HH)	109.4660	0.000	1	109.4875	0.001	4	109.4738	0.001	9	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]S[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]S[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(S[5a]C[5a])(CH3){1|C<3>,3|C<4>}	H(CC[5a]HH)	109.4947	0.037	3	109.4875	0.001	4	109.4738	0.001	9	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]S[5a])(H)3	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]S[5a])(H)3	C[5a](C[5a,6]C[5a,6]S[6])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	H(CC[5a]HH)	109.4628	0.031	5	109.4628	0.001	5	109.4738	0.001	9	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4893	0.012	3	109.4893	0.000	3	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4767	0.043	3	109.4927	0.002	6	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.5087	0.059	3	109.4927	0.002	6	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4635	0.052	2	109.4798	0.001	5	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4907	0.018	3	109.4798	0.001	5	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4866	0.020	5	109.7748	0.508	17	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	110.0412	0.920	9	109.7748	0.508	17	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4560	0.018	3	109.7748	0.508	17	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a,6])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.3320	1.288	3	109.3320	1.659	3	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<3>,1|H<1>,1|O<1>,1|O<2>}	H(CC[5a]HH)	109.4623	0.022	3	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,2|H<1>}	H(CC[5a]HH)	109.4687	0.036	9	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4777	0.039	3	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.6003	0.589	14	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4754	0.027	5	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4680	0.032	43	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4783	0.017	3	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4764	0.022	5	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4711	0.034	123	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4813	0.027	3	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|O<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4621	0.032	9	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.4900	0.013	2	109.4788	0.022	222	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3){1|C<3>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4560	0.014	2	109.4669	0.001	9	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3){1|C<3>,1|N<3>,1|O<1>}	H(CC[5a]HH)	109.4720	0.048	3	109.4669	0.001	9	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CH3){1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4685	0.044	4	109.4669	0.001	9	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3){1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4694	0.020	5	109.4694	0.000	5	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]S[6a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>}	H(CC[5a]HH)	109.4650	0.009	3	109.4650	0.000	3	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4647	0.034	8	109.4647	0.001	8	109.4945	0.064	281	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]S[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]S[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4654	0.042	20	109.4654	0.002	20	109.4661	0.001	54	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]S[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]S[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CH3){1|H<1>,1|O<1>,2|N<3>}	H(CC[5a]HH)	109.4657	0.036	4	109.4657	0.001	4	109.4661	0.001	54	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]S[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]S[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]S[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|S<2>}	H(CC[5a]HH)	109.4665	0.035	30	109.4665	0.001	30	109.4661	0.001	54	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,5a]C)(N[5a]N[5a,5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4755	0.020	4	109.4755	0.000	4	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,5a]H)(N[5a]N[5a,5a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4480	0.063	3	109.4480	0.004	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]N[5a,6])(CH3){1|O<2>,1|S<4>}	H(CC[5a]HH)	109.4640	0.021	2	109.4640	0.000	2	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]Br)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4582	0.163	6	109.4582	0.026	6	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4680	0.011	3	109.4549	0.000	8	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]N[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4470	0.021	5	109.4549	0.000	8	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4513	0.057	3	109.4513	0.003	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4616	0.030	58	109.4645	0.001	70	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4834	0.036	5	109.4645	0.001	70	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){1|C<3>,1|O<2>}	H(CC[5a]HH)	109.4720	0.021	5	109.4645	0.001	70	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]N[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4840	0.010	2	109.4645	0.001	70	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]I)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]I)(N[5a]N[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4836	0.052	5	109.4836	0.003	5	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]N)(N[5a]N[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4597	0.028	6	109.4597	0.001	6	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,1|O<2>,1|S<2>}	H(CC[5a]HH)	109.4545	0.033	6	109.4748	0.001	51	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4756	0.036	42	109.4748	0.001	51	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.5037	0.045	3	109.4748	0.001	51	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.5116	0.043	5	109.4839	0.002	19	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.5410	0.000	1	109.4839	0.002	19	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4689	0.033	13	109.4839	0.002	19	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4785	0.028	16	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.8872	0.730	6	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4875	0.023	2	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4720	0.040	35	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	H(CC[5a]HH)	109.5353	0.504	289	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4731	0.042	7	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	110.0007	1.182	73	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	H(CC[5a]HH)	109.5008	0.054	6	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>,1|O<2>}	H(CC[5a]HH)	109.4713	0.039	38	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>}	H(CC[5a]HH)	109.4770	0.027	35	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){1|Cl<1>,1|C<4>}	H(CC[5a]HH)	109.4653	0.038	3	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.2927	1.645	6	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4787	0.031	6	109.5846	0.396	522	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4457	0.019	3	109.5923	0.254	81	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4783	0.038	22	109.5923	0.254	81	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|H<1>}	H(CC[5a]HH)	111.6223	1.285	3	109.5923	0.254	81	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|N<2>}	H(CC[5a]HH)	109.5754	0.369	30	109.5923	0.254	81	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.4777	0.028	23	109.5923	0.254	81	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>,1|O<2>}	H(CC[5a]HH)	109.4825	0.030	6	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,2|N<3>}	H(CC[5a]HH)	109.4750	0.031	3	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(CC[5a]HH)	109.4812	0.012	6	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4937	0.045	3	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4787	0.021	3	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|Fe<10>,1|C<3>,3|C<4>}	H(CC[5a]HH)	109.4950	0.000	1	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|Fe<10>,4|C<4>}	H(CC[5a]HH)	109.4723	0.045	8	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|H<1>,1|N<3>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4753	0.008	3	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a])(CH3){1|N<3>,1|O<2>,3|C<3>}	H(CC[5a]HH)	109.4643	0.041	6	109.4772	0.001	39	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4723	0.047	3	109.4720	0.001	6	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CH3){1|Cl<1>,1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4717	0.023	3	109.4720	0.001	6	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|C<3>,1|C<4>,1|N<2>,1|O<2>}	H(CC[5a]HH)	109.4548	0.024	6	109.4733	0.004	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4737	0.017	6	109.4733	0.004	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.5045	0.006	2	109.4733	0.004	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|Pd<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4887	0.159	3	109.4733	0.004	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4880	0.028	2	109.4880	0.001	2	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	H(CC[5a]HH)	109.5363	0.341	3	109.4881	0.017	16	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4752	0.032	9	109.4881	0.017	16	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4827	0.032	3	109.4881	0.017	16	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4760	0.000	1	109.4881	0.017	16	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4740	0.000	1	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|C<4>}	H(CC[5a]HH)	109.4697	0.175	67	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|B<4>,1|H<1>}	H(CC[5a]HH)	109.4459	0.052	9	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.5479	0.572	168	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4548	1.610	38	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4683	0.012	7	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4660	0.027	30	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	H(CC[5a]HH)	109.4682	0.030	11	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.7253	0.959	30	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|N<2>}	H(CC[5a]HH)	109.4503	0.027	3	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<3>}	H(CC[5a]HH)	110.8070	1.559	20	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|P<4>}	H(CC[5a]HH)	110.1166	1.987	38	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|S<4>}	H(CC[5a]HH)	109.4674	0.042	5	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<4>,1|W<6>}	H(CC[5a]HH)	109.4923	0.042	6	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Co<4>,1|C<4>}	H(CC[5a]HH)	109.4697	0.018	3	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Co<6>,1|C<3>}	H(CC[5a]HH)	109.4772	0.057	5	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Cr<6>,1|C<4>}	H(CC[5a]HH)	109.4785	0.043	6	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Cu<5>,1|C<4>}	H(CC[5a]HH)	109.4490	0.031	3	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Fe<6>,1|C<3>}	H(CC[5a]HH)	109.4607	0.040	7	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Mo<6>,1|C<4>}	H(CC[5a]HH)	109.4380	0.136	6	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Ni<6>,1|C<4>}	H(CC[5a]HH)	109.4945	0.050	2	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Pt<4>,1|C<4>}	H(CC[5a]HH)	110.2523	0.583	12	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Ru<6>,1|C<4>}	H(CC[5a]HH)	109.4513	0.048	3	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Si<4>,1|C<4>}	H(CC[5a]HH)	109.4674	0.057	48	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Si<5>,1|C<4>}	H(CC[5a]HH)	109.4849	0.057	16	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){1|Zn<4>,1|C<4>}	H(CC[5a]HH)	109.4470	0.038	2	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.5742	0.376	43	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.5919	0.581	245	109.6076	0.617	834	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.9022	1.218	14	109.6746	0.714	30	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4754	0.064	16	109.6746	0.714	30	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]I)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4937	0.023	3	109.4937	0.001	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4730	0.034	17	109.5818	0.210	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4784	0.038	5	109.5818	0.210	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<2>}	H(CC[5a]HH)	109.4688	0.033	10	109.5818	0.210	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4717	0.025	6	109.5818	0.210	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	H(CC[5a]HH)	111.2890	0.680	3	109.5818	0.210	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4747	0.032	9	109.5818	0.210	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4843	0.133	40	109.4843	0.018	40	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a])(CH3){1|C<4>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4740	0.022	5	109.4740	0.000	5	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a])(CH3){1|C<4>,1|H<1>,1|N<2>,1|O<2>}	H(CC[5a]HH)	109.4585	0.021	2	109.4585	0.000	2	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	110.4097	1.748	3	110.4097	3.054	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]P)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]P)(N[5a]O[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4605	0.030	2	109.4605	0.001	2	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4830	0.037	6	109.4612	0.002	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|N<2>}	H(CC[5a]HH)	109.4880	0.042	3	109.4612	0.002	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4633	0.030	3	109.4612	0.002	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CH3){1|Re<6>,1|C<4>}	H(CC[5a]HH)	109.4178	0.047	5	109.4612	0.002	17	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S[5a])(N[5a]C[5a])(CH3){1|C<4>,1|N<2>,1|N<3>}	H(CC[5a]HH)	109.4940	0.018	3	109.4940	0.000	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S[5a])(N[5a]N[5a])(CH3){1|N<2>,1|N<3>}	H(CC[5a]HH)	109.4990	0.029	3	109.4990	0.001	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4693	0.079	3	109.4707	0.004	6	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Se)(N[5a]N[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4720	0.058	3	109.4707	0.004	6	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4828	0.047	5	109.4828	0.002	5	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	114.1783	1.442	3	114.1783	2.081	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]O[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4693	0.024	3	109.4693	0.001	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4640	0.020	3	109.4640	0.000	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|N<3>}	H(CC[5a]HH)	109.4509	0.037	14	109.4549	0.001	20	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4813	0.015	3	109.4549	0.001	20	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4470	0.031	3	109.4549	0.001	20	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,5a]C)(N[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.5530	0.732	9	109.5530	0.535	9	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,5a]H)(N[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4705	0.039	2	109.4705	0.002	2	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4815	0.037	2	109.4815	0.001	2	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6]O)(N[5a]C[5a,6])(CH3){2|C<3>}	H(CC[5a]HH)	109.4510	0.016	3	109.4510	0.000	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	110.3010	1.041	11	110.3010	1.084	11	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3){2|C<3>,2|N<2>}	H(CC[5a]HH)	111.7350	2.086	3	111.7350	4.352	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4554	0.059	7	109.4554	0.003	7	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a,6a]O)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	113.1780	1.711	3	113.1780	2.928	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4513	0.043	12	109.4654	0.001	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4708	0.029	5	109.4654	0.001	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.5085	0.059	2	109.4654	0.001	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|P<4>}	H(CC[5a]HH)	109.4677	0.045	3	109.4654	0.001	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){1|Cu<4>,1|C<4>}	H(CC[5a]HH)	109.4524	0.033	5	109.4654	0.001	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4709	0.028	20	109.4654	0.001	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4677	0.022	3	109.4654	0.001	50	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CH3){1|B<4>,1|H<1>}	H(CC[5a]HH)	110.3420	1.709	25	110.3420	2.919	25	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CH3)	H(CC[5a]HH)	110.2529	3.601	7	110.2529	12.964	7	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]P)(N[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4357	0.033	3	109.4357	0.001	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4683	0.019	6	110.2362	3.073	9	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	111.7720	2.643	3	110.2362	3.073	9	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.4643	0.413	3	109.4643	0.170	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4777	0.036	27	109.6463	0.456	87	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	111.4222	1.365	6	109.6463	0.456	87	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|H<1>}	H(CC[5a]HH)	109.4780	0.035	14	109.6463	0.456	87	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.5685	0.542	33	109.6463	0.456	87	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CH3){1|P<3>}	H(CC[5a]HH)	109.4777	0.026	7	109.6463	0.456	87	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	109.4660	0.028	8	109.4660	0.001	8	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){1|C<3>,1|C<4>,2|H<1>}	H(CC[5a]HH)	109.4560	0.018	2	109.4695	0.001	13	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){1|C<3>,2|C<4>}	H(CC[5a]HH)	109.4720	0.028	3	109.4695	0.001	13	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4583	0.020	3	109.4695	0.001	13	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[5])(N[5a]C[5a])(CH3){2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4800	0.025	5	109.4695	0.001	13	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3){1|C<4>,1|N<3>,2|H<1>}	H(CC[5a]HH)	109.4608	0.047	5	109.4523	0.002	11	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]C[6])(N[5a]C[5a])(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.4452	0.040	6	109.4523	0.002	11	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4612	0.175	11	109.5314	0.102	51	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|N<2>}	H(CC[5a]HH)	109.4681	0.039	12	109.5314	0.102	51	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.5860	0.413	28	109.5314	0.102	51	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3){1|N<2>}	H(CC[5a]HH)	109.4728	0.021	5	109.4724	0.000	7	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]N)(N[5a]C[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.4715	0.012	2	109.4724	0.000	7	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.5003	0.024	3	109.5003	0.001	3	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4580	0.013	2	109.4692	0.001	5	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]S[5a]S)(N[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4767	0.033	3	109.4692	0.001	5	109.6027	0.534	2214	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4483	0.009	3	109.4707	0.001	9	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]C)(O[5a]C[5a,6])(CH3){2|C<3>}	H(CC[5a]HH)	109.4818	0.023	6	109.4707	0.001	9	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4740	0.000	1	109.4755	0.004	13	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3){2|C<3>}	H(CC[5a]HH)	109.4806	0.072	9	109.4755	0.004	13	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CH3){2|C<4>}	H(CC[5a]HH)	109.4607	0.027	3	109.4755	0.004	13	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4845	0.040	6	109.4695	0.001	31	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4660	0.029	25	109.4695	0.001	31	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CH3){4|C<3>}	H(CC[5a]HH)	109.4645	0.056	10	109.4645	0.003	10	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4629	0.036	14	109.4629	0.001	14	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4708	0.028	504	109.4708	0.001	504	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]2)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4785	0.033	2	109.4785	0.001	2	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]Br)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]Br)(O[5a]N[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.4733	0.032	3	109.4733	0.001	3	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<2>,1|C<3>}	H(CC[5a]HH)	109.4700	0.018	3	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.6228	0.564	24	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4773	0.031	30	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4285	0.016	2	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4350	0.017	8	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.8449	0.734	56	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4627	0.007	3	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4698	0.028	6	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4732	0.016	8	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CH3){2|H<1>}	H(CC[5a]HH)	109.4649	0.038	8	109.6354	0.282	148	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4758	0.035	25	109.6734	0.793	77	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.9664	1.454	25	109.6734	0.793	77	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CH3){1|H<1>}	H(CC[5a]HH)	109.5851	0.487	27	109.6734	0.793	77	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	H(CC[5a]HH)	109.4564	0.038	11	109.4586	0.001	18	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[4])(O[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4620	0.040	7	109.4586	0.001	18	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6])(O[5a]C[5a])(CH3){1|Ru<5>,1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4843	0.032	3	109.4843	0.001	3	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6])(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6])(O[5a]N[5a])(CH3){1|C<3>,1|C<4>,2|O<2>}	H(CC[5a]HH)	109.4630	0.032	6	109.4630	0.001	6	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4725	0.097	2	109.4726	0.002	14	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4713	0.033	3	109.4726	0.002	14	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4863	0.036	3	109.4726	0.002	14	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CH3){4|C<3>}	H(CC[5a]HH)	109.4665	0.041	6	109.4726	0.002	14	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4690	0.008	3	109.4622	0.000	5	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(O[5a]N[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4520	0.037	2	109.4622	0.000	5	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]Cl)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]Cl)(O[5a]N[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.4573	0.045	3	109.4573	0.002	3	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|B<3>,1|H<1>}	H(CC[5a]HH)	109.4667	0.034	3	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<2>,1|N<2>}	H(CC[5a]HH)	109.4777	0.044	3	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<2>,1|N<3>}	H(CC[5a]HH)	109.4669	0.431	13	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.8798	0.814	38	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.5690	0.557	83	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.5013	0.038	3	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<3>,1|S<4>}	H(CC[5a]HH)	109.4870	0.039	3	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.5435	0.680	97	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(CC[5a]HH)	109.1577	2.331	3	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|H<1>,1|P<4>}	H(CC[5a]HH)	109.4846	0.028	5	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|Si<4>,1|H<1>}	H(CC[5a]HH)	109.4705	0.040	2	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){1|Si<5>,1|H<1>}	H(CC[5a]HH)	109.4550	0.068	3	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CH3){2|H<1>}	H(CC[5a]HH)	109.4740	0.000	1	109.5873	0.437	257	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<3>}	H(CC[5a]HH)	110.1929	2.101	9	109.7299	1.012	100	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|C<4>}	H(CC[5a]HH)	110.0756	1.215	8	109.7299	1.012	100	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|N<2>}	H(CC[5a]HH)	109.4814	0.040	16	109.7299	1.012	100	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.6858	0.874	67	109.7299	1.012	100	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]I)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]I)(O[5a]N[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.4637	0.026	6	109.4637	0.001	6	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4663	0.039	6	109.4663	0.002	6	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]Ru)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]Ru)(O[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.5327	0.035	3	109.5327	0.001	3	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[5a]S)(O[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	111.4233	3.528	9	111.4233	12.449	9	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4785	0.037	4	109.4785	0.001	4	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4546	0.036	5	109.4546	0.001	5	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4520	0.036	3	111.2647	7.390	6	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]O[5a])(H)3	C[5a](C[5a]N[5a]S)(O[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	113.0773	2.935	3	111.2647	7.390	6	109.5694	0.406	1256	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5,5a]C)(S[5a]C[5,5a])(CH3){2|S<2>}	H(CC[5a]HH)	109.4673	0.037	6	109.4673	0.001	6	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5,6]C[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5,6]C[5a])(S[5a]C[5a])(CH3){1|C<3>,1|P<4>,2|C<4>}	H(CC[5a]HH)	109.4560	0.029	3	109.4560	0.001	3	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,5a]C[5])(S[5a]C[5a,5a])(CH3){1|C<4>,1|S<2>,2|C<3>}	H(CC[5a]HH)	109.4676	0.044	5	109.4676	0.002	5	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4595	0.013	4	109.4595	0.000	4	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4782	0.035	19	109.4788	0.001	22	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4823	0.020	3	109.4788	0.001	22	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4728	0.035	57	109.4728	0.001	57	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4702	0.031	6	109.4498	0.008	12	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CH3){1|S<2>,3|C<3>}	H(CC[5a]HH)	109.4295	0.122	6	109.4498	0.008	12	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|B<3>,1|C<3>}	H(CC[5a]HH)	109.4686	0.030	5	109.4666	0.001	27	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4450	0.018	4	109.4666	0.001	27	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4709	0.039	18	109.4666	0.001	27	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(S[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4660	0.044	3	109.4660	0.002	3	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4755	0.043	25	109.4720	0.002	90	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4725	0.042	32	109.4720	0.002	90	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<2>}	H(CC[5a]HH)	109.4610	0.044	11	109.4720	0.002	90	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4588	0.055	11	109.4720	0.002	90	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|C<4>,1|S<2>,2|C<3>}	H(CC[5a]HH)	109.4698	0.021	5	109.4720	0.002	90	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|Cl<1>,1|C<3>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4620	0.049	3	109.4720	0.002	90	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]2)(S[5a]C[5a])(CH3){1|Cl<1>,1|C<3>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.5403	0.049	3	109.4720	0.002	90	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4660	0.060	9	109.4660	0.004	9	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<2>,1|C<3>}	H(CC[5a]HH)	109.4300	0.032	3	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<2>,1|N<2>}	H(CC[5a]HH)	109.4880	0.034	3	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4651	0.051	22	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4780	0.064	8	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.5230	0.028	2	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4739	0.023	8	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4699	0.027	14	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4767	0.035	3	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4601	0.120	27	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CH3){2|S<2>}	H(CC[5a]HH)	109.4876	0.133	8	109.4692	0.006	98	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[4])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4723	0.023	3	109.4723	0.001	3	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|B<3>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4557	0.008	3	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4500	0.076	11	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4701	0.052	81	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|P<4>}	H(CC[5a]HH)	109.4606	0.046	9	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|S<4>}	H(CC[5a]HH)	109.4620	0.076	3	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,2|H<1>}	H(CC[5a]HH)	109.4963	0.017	3	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	H(CC[5a]HH)	109.4634	0.043	93	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4740	0.055	145	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|Cl<1>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4717	0.018	9	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|Fe<8>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4497	0.029	4	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]HH)	109.4841	0.046	8	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4760	0.030	8	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){1|Si<4>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4616	0.059	7	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CH3){2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4553	0.047	3	109.4692	0.003	387	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|C<3>,1|H<1>,1|O<2>,2|C<4>}	H(CC[5a]HH)	109.4601	0.046	8	109.8420	0.737	23	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	110.9117	1.175	6	109.8420	0.737	23	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4668	0.023	5	109.8420	0.737	23	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4705	0.006	4	109.8420	0.737	23	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4370	0.036	3	109.4744	0.002	60	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4890	0.020	2	109.4744	0.002	60	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4535	0.039	12	109.4744	0.002	60	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4597	0.025	4	109.4744	0.002	60	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4729	0.034	21	109.4744	0.002	60	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){1|S<2>,3|C<3>}	H(CC[5a]HH)	109.4734	0.016	5	109.4744	0.002	60	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.5075	0.055	13	109.4744	0.002	60	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<2>,1|N<3>}	H(CC[5a]HH)	109.9147	0.947	19	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.5262	0.548	284	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4776	0.056	104	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4645	0.023	8	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.5162	0.325	136	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.7817	1.001	27	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4701	0.051	10	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|H<1>,1|P<4>}	H(CC[5a]HH)	109.4833	0.041	3	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){1|Pt<4>,1|C<3>}	H(CC[5a]HH)	109.4568	0.034	5	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4693	0.042	15	109.5352	0.241	611	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]I)(S[5a]C[5a])(CH3){1|C<4>,1|I<1>}	H(CC[5a]HH)	109.4914	0.025	5	109.4914	0.001	5	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(S[5a]C[5a])(CH3){1|S<2>,2|C<3>}	H(CC[5a]HH)	109.4843	0.031	8	109.4843	0.001	8	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4615	0.026	2	109.4765	0.003	39	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[5a]P)(S[5a]C[5a])(CH3){1|C<4>,1|P<4>}	H(CC[5a]HH)	109.4773	0.054	37	109.4765	0.003	39	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4377	0.015	3	109.4809	0.001	17	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4878	0.036	5	109.4809	0.001	17	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4916	0.032	9	109.4809	0.001	17	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a,6a]H)(S[5a]C[5a,6a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4743	0.020	3	109.4743	0.000	3	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.4810	0.032	5	109.4781	0.001	10	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CH3){1|P<3>}	H(CC[5a]HH)	109.4752	0.029	5	109.4781	0.001	10	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4683	0.055	20	109.4686	0.002	37	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|P<4>,2|C<3>}	H(CC[5a]HH)	109.4700	0.006	4	109.4686	0.002	37	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){1|S<4>,2|C<3>}	H(CC[5a]HH)	109.4413	0.016	3	109.4686	0.002	37	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]C[5])(S[5a]C[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4770	0.031	10	109.4686	0.002	37	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4710	0.012	4	109.6527	0.759	123	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<2>}	H(CC[5a]HH)	109.7342	0.896	34	109.6527	0.759	123	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CH3){1|N<3>}	H(CC[5a]HH)	109.6287	0.884	85	109.6527	0.759	123	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4620	0.007	2	109.4620	0.000	2	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.8673	2.531	6	109.7056	3.604	10	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CH3){1|O<1>}	H(CC[5a]HH)	109.4630	0.013	4	109.7056	3.604	10	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]S)(S[5a]C[5a])(CH3){1|O<1>}	H(CC[5a]HH)	109.4725	0.021	4	109.4725	0.000	4	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]Se)(S[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]S[5a])(H)3	C[5a](C[5a]S[5a]Se)(S[5a]C[5a])(CH3){1|O<1>}	H(CC[5a]HH)	109.4478	0.016	5	109.4478	0.000	5	109.5138	0.177	1683	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,5a]N[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]N[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4604	0.017	5	109.4604	0.000	5	109.4604	0.000	5	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6,6a])(N[5a]N[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4645	0.021	2	109.4645	0.000	2	109.4717	0.002	12	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3){1|C<3>,1|C<4>,1|N<3>,2|H<1>}	H(CC[5a]HH)	109.4530	0.014	2	109.4920	0.003	5	109.4717	0.002	12	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(N[5a]C[5a])(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.5180	0.061	3	109.4920	0.003	5	109.4717	0.002	12	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]N[5a])(H)3	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4542	0.035	5	109.4542	0.001	5	109.4717	0.002	12	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]2)(N[5a]N[5a])(CH3){1|C<3>,1|N<2>,1|N<3>}	H(CC[5a]HH)	109.4560	0.023	2	109.4560	0.001	2	109.4776	0.000	13	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4893	0.016	3	109.4893	0.000	3	109.4776	0.000	13	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4828	0.022	6	109.4828	0.001	6	109.4776	0.000	13	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]N[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4660	0.006	2	109.4660	0.000	2	109.4776	0.000	13	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5,5a]D)(N[5a]N[5,5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5,5a]D)(N[5a]N[5,5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4905	0.026	2	109.4905	0.001	2	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5,5a]H)(N[5a]N[5,5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5,5a]H)(N[5a]N[5,5a])(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4890	0.021	3	109.4890	0.000	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CH3){2|C<3>}	H(CC[5a]HH)	109.4569	0.040	8	109.4569	0.002	8	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]Au)(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]Au)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4680	0.058	3	109.4680	0.003	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4656	0.034	34	109.4656	0.001	34	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a])(CH3){1|N<2>,1|S<2>,2|C<3>}	H(CC[5a]HH)	109.4690	0.038	3	109.4690	0.001	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3){2|C<3>,2|N<2>}	H(CC[5a]HH)	109.4920	0.000	1	109.4814	0.001	7	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CH3){4|C<3>}	H(CC[5a]HH)	109.4797	0.041	6	109.4814	0.001	7	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.7617	0.825	23	109.7617	0.680	23	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a,6a]S)(N[5a]C[5a,6a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4750	0.037	3	109.4750	0.001	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]2)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>,2|N<3>}	H(CC[5a]HH)	109.4585	0.018	2	109.4585	0.000	2	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]B)(N[5a]C[5a])(CH3){2|H<1>}	H(CC[5a]HH)	109.4832	0.041	5	109.4832	0.002	5	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|Br<1>,1|N<3>}	H(CC[5a]HH)	109.4616	0.015	5	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4663	0.027	11	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4753	0.015	7	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4663	0.040	3	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|Cl<1>,1|N<3>}	H(CC[5a]HH)	110.0847	2.765	3	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(CC[5a]HH)	109.7861	1.459	126	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){1|N<3>,1|S<4>}	H(CC[5a]HH)	109.4830	0.032	3	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.4779	0.023	13	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|H<1>}	H(CC[5a]HH)	109.3480	0.460	27	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CH3){2|N<3>}	H(CC[5a]HH)	109.5171	1.723	14	109.6546	1.576	212	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4783	0.029	8	109.7116	0.914	19	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4726	0.021	5	109.7116	0.914	19	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CH3){1|H<1>,1|O<1>}	H(CC[5a]HH)	110.2220	1.683	6	109.7116	0.914	19	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6])(N[5a]N[5a])(CH3){1|C<3>,1|H<1>,2|C<4>}	H(CC[5a]HH)	109.4530	0.025	3	109.4530	0.001	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|Br<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.3171	0.382	18	109.7687	1.960	84	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|C<2>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4634	0.019	5	109.7687	1.960	84	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4873	0.017	3	109.7687	1.960	84	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.7443	1.387	49	109.7687	1.960	84	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|N<3>,1|O<2>,2|C<3>}	H(CC[5a]HH)	112.0893	3.540	3	109.7687	1.960	84	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4837	0.016	3	109.7687	1.960	84	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CH3){2|C<3>,2|N<3>}	H(CC[5a]HH)	111.6307	2.402	3	109.7687	1.960	84	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4789	0.020	8	109.4782	0.001	17	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CH3){3|C<3>}	H(CC[5a]HH)	109.4776	0.029	9	109.4782	0.001	17	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	112.4883	4.897	3	112.4883	23.978	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]Fe)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.9909	1.254	8	109.9909	1.573	8	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|Br<1>,1|N<3>}	H(CC[5a]HH)	109.4367	0.022	3	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<2>,1|N<3>}	H(CC[5a]HH)	109.4628	0.028	6	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4691	0.031	20	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|C<4>,1|N<3>}	H(CC[5a]HH)	111.2757	0.236	3	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4867	0.023	3	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4800	0.026	4	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<3>}	H(CC[5a]HH)	109.4653	0.039	7	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|C<4>}	H(CC[5a]HH)	109.9976	0.975	9	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|H<1>}	H(CC[5a]HH)	109.6158	0.926	21	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CH3){2|N<3>}	H(CC[5a]HH)	109.4610	0.037	3	109.6358	0.455	79	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4710	0.043	9	109.4710	0.002	9	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.8967	1.137	14	109.6068	0.443	43	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4450	0.046	6	109.6068	0.443	43	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4747	0.031	16	109.6068	0.443	43	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CH3){1|H<1>,1|O<1>}	H(CC[5a]HH)	109.4676	0.038	7	109.6068	0.443	43	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N[5a])(N[5a]C[5a])(CH3){1|C<3>,1|N<2>,1|S<2>}	H(CC[5a]HH)	109.4950	0.023	3	109.4950	0.001	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4768	0.035	6	109.4768	0.001	6	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]S)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]C[5a]S)(N[5a]N[5a])(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4830	0.032	5	109.4830	0.001	5	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	109.4895	0.026	2	109.4692	0.001	9	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]B)(N[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4634	0.038	7	109.4692	0.001	9	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]C)(N[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4775	0.045	2	109.4775	0.002	2	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3){1|C<3>}	H(CC[5a]HH)	110.8620	1.657	6	110.3617	2.079	10	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3){1|C<4>}	H(CC[5a]HH)	109.4780	0.000	1	110.3617	2.079	10	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CH3){1|S<2>}	H(CC[5a]HH)	109.6557	0.776	3	110.3617	2.079	10	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	109.8802	0.498	5	109.8802	0.248	5	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]Ir)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]Ir)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	109.5003	0.030	9	109.5003	0.001	9	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]N)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	109.2330	0.932	8	109.2330	0.868	8	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]Rh)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]Rh)(N[5a]N[5a])(CH3)	H(CC[5a]HH)	109.4760	0.036	6	109.4760	0.001	6	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]Si[5])(N[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]N[5a]Si[5])(N[5a]N[5a])(CH3){2|N<2>,3|N<3>}	H(CC[5a]HH)	109.5270	0.028	2	109.5270	0.001	2	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:2:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]Nb[3x3]N[5a])(N[5a]C[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a]2)(H)3	C[5a](N[5a]Nb[3x3]N[5a])(N[5a]C[5a])(CH3){1|C<4>,7|N<3>}	H(CC[5a]HH)	109.4667	0.089	3	109.4667	0.008	3	109.6541	1.104	638	109.5703	0.441	6405	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBr2H)	H(CC[5a]Br2)	C(C[5a]C[5a,6a]C[5a])(Br)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBr2H){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]Br2)	107.6560	0.000	1	107.6560	0.000	1	107.6560	0.000	1	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:Br-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H)	H(CC[5a]Br2)	C(C[5a]C[5a]N[5a])(Br)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBr2H){2|C<3>}	H(CC[5a]Br2)	107.8340	0.000	1	107.8340	0.000	1	107.8340	0.000	1	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CBrHH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]BrH)	109.6530	0.025	2	109.6530	0.001	2	109.5100	0.027	4	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a,6a]C[5a])(Br)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CBrHH){1|H<1>,2|C<3>}	H(CC[5a]BrH)	109.3670	0.007	2	109.3670	0.000	2	109.5100	0.027	4	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	H(CC[5a]BrH)	109.1640	0.058	2	109.1640	0.003	2	109.3990	0.049	11	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CBrHH){2|C<3>}	H(CC[5a]BrH)	109.5700	0.017	2	109.5700	0.000	2	109.3990	0.049	11	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Br-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH)	H(CC[5a]BrH)	C(C[5a]C[5a]N[5a])(Br)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CBrHH){2|C<3>}	H(CC[5a]BrH)	109.4173	0.230	7	109.4173	0.053	7	109.3990	0.049	11	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(Cl)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]2)(Cl)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CClHH){1|C<4>}	H(CC[5a]ClH)	109.2550	0.192	2	109.2550	0.037	2	109.2517	0.019	3	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(Cl)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[3])(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]2)(Cl)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C[3])(CClHH){1|H<1>,1|S<2>,2|C<3>,2|C<4>}	H(CC[5a]ClH)	109.2450	0.000	1	109.2450	0.000	1	109.2517	0.019	3	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CClHH){2|C<3>}	H(CC[5a]ClH)	108.9375	0.037	2	108.9375	0.001	2	109.0998	0.036	4	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:Cl-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CClHH)	H(CC[5a]ClH)	C(C[5a]C[5a]N[5a])(Cl)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CClHH){1|C<4>}	H(CC[5a]ClH)	109.2620	0.021	2	109.2620	0.000	2	109.0998	0.036	4	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:F-1:F-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(F)2(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]2)(F)2(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[6a]O[5a])(CFFH){4|C<3>}	H(CC[5a]FF)	110.0700	0.113	2	110.0700	0.013	2	110.0700	0.013	2	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:F-1:F-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CFFH){2|C<3>,2|N<2>}	H(CC[5a]FF)	109.0590	0.000	1	109.0590	0.000	1	109.1990	0.039	2	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:F-1:F-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CFFH)	H(CC[5a]FF)	C(C[5a]C[5a]N[5a])(F)2(H)	C[5a](N[5a]C[6a]N[5a])(C[5a]O[5a]O)(CFFH){2|C<3>}	H(CC[5a]FF)	109.3390	0.000	1	109.3390	0.000	1	109.1990	0.039	2	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:F-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(F)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CFHH)	H(CC[5a]FH)	C(C[5a]C[5a]N[5a])(F)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CFHH){4|C<3>}	H(CC[5a]FH)	109.3930	0.023	2	109.3930	0.001	2	109.3930	0.001	2	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4513	0.021	3	109.4513	0.000	3	109.4513	0.000	3	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(CC[5a]HH)	109.7072	0.446	5	109.5529	0.070	15	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,3|H<1>}	H(CC[5a]HH)	109.4688	0.031	6	109.5529	0.070	15	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>,1|C<4>,1|O<1>}	H(CC[5a]HH)	109.4860	0.022	4	109.5529	0.070	15	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(C[5a]S[5a]H)(CH3){3|S<2>}	H(CC[5a]HH)	109.4805	0.005	2	109.4805	0.000	2	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]S[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]C[5a]S[5a])(CH3){1|S<2>,2|O<1>,3|C<3>}	H(CC[5a]HH)	109.4808	0.034	6	109.4808	0.001	6	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4507	0.017	3	109.4507	0.000	3	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(CH3){1|C<4>,1|P<4>,1|S<1>,1|S<2>}	H(CC[5a]HH)	109.1960	1.267	3	109.3336	0.553	7	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]C)(CH3){1|Si<6>,1|C<3>,1|C<4>,1|O<2>}	H(CC[5a]HH)	109.4368	0.045	4	109.3336	0.553	7	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3){2|C<3>,3|H<1>}	H(CC[5a]HH)	109.4700	0.014	6	109.4700	0.000	6	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]C[5a])(H)3	C[5a](C[5,5a]N[5,5a]C[5])(C[5a]C[5a]S)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4700	0.013	2	109.4700	0.000	2	109.4777	0.113	41	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5,5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5,5a]N[5a])(H)3	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,1|O<1>,3|C<3>}	H(CC[5a]HH)	109.4763	0.030	6	109.4763	0.001	6	109.4763	0.001	6	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[5a]O)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4544	0.032	5	109.4544	0.001	5	109.4650	0.002	52	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3){1|C<3>,1|C<4>,1|S<2>}	H(CC[5a]HH)	109.4649	0.036	22	109.4649	0.001	22	109.4650	0.002	52	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]N[5a])(C[5a]S[5a]H)(CH3){3|C<3>}	H(CC[5a]HH)	109.4690	0.011	2	109.4690	0.000	2	109.4650	0.002	52	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.4516	0.066	10	109.4516	0.004	10	109.4650	0.002	52	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a,6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4907	0.013	3	109.4907	0.000	3	109.4650	0.002	52	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4850	0.025	5	109.4850	0.001	5	109.4650	0.002	52	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a])(H)3	C[5a](C[5a,5a]N[5a,5a]N[5a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4658	0.034	5	109.4658	0.001	5	109.4650	0.002	52	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]N[5a])(H)3	C[5a](C[5a,5a]C[5a,5a]C[5a,6a])(N[5a]C[5a]C)(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4497	0.018	3	109.4497	0.000	3	109.4497	0.000	3	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6,6]-3:N[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6,6]N[5a,6])(H)3	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a,6]C[5a,6]B[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6,6]N[5a,6])(H)3	C[5a](C[5a,6,6]C[5a,6,6]C[3x6])(N[5a,6]C[5a,6]B[6])(CH3){1|H<1>,1|N<3>,2|C<3>,2|C<4>,2|F<1>}	H(CC[5a]HH)	109.4607	0.023	4	109.4607	0.001	4	109.4607	0.001	4	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6]2)(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a,6]C[5a,6]2)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]2)(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a,6]C[5a,6]2)(CH3){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4672	0.023	5	109.4672	0.001	5	109.4672	0.001	5	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6]C[5a,6]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4783	0.015	3	109.4783	0.000	3	109.4903	0.003	12	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4987	0.082	6	109.4943	0.004	9	109.4903	0.003	12	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4857	0.027	3	109.4943	0.004	9	109.4903	0.003	12	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(CH3){1|O<1>,4|C<3>}	H(CC[5a]HH)	109.4805	0.013	2	109.4805	0.000	2	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	113.6623	1.217	3	110.8042	17.154	6	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CH3){1|N<3>,1|S<4>,2|C<3>}	H(CC[5a]HH)	107.9460	4.111	3	110.8042	17.154	6	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(CH3){1|C<3>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4640	0.023	5	109.4640	0.001	5	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|C<3>,1|C<4>,1|O<1>}	H(CC[5a]HH)	109.5405	0.077	2	109.4973	0.039	26	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|C<3>,1|C<4>,2|H<1>}	H(CC[5a]HH)	109.5106	0.487	5	109.4973	0.039	26	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|H<1>,1|O<2>,2|C<4>}	H(CC[5a]HH)	109.4750	0.048	3	109.4973	0.039	26	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){1|O<1>,2|C<3>}	H(CC[5a]HH)	109.4893	0.032	13	109.4973	0.039	26	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]H)(CH3){2|C<4>,2|H<1>}	H(CC[5a]HH)	109.5033	0.043	3	109.4973	0.039	26	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]Si)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]Si)(CH3){1|H<1>,1|O<2>,2|C<4>}	H(CC[5a]HH)	109.4580	0.008	2	109.4580	0.000	2	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4823	0.032	3	109.4823	0.001	3	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4883	0.044	3	109.4883	0.002	3	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CH3){1|Ga<5>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4690	0.065	10	109.4690	0.004	10	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[4,6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[4,6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4940	0.044	2	109.4940	0.002	2	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4741	0.026	12	109.4689	0.001	17	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Br)(CH3){1|B<4>,3|C<3>}	H(CC[5a]HH)	109.4564	0.021	5	109.4689	0.001	17	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4764	0.154	51	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<3>,1|C<4>,2|H<1>}	H(CC[5a]HH)	109.4763	0.036	6	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<3>,2|C<4>}	H(CC[5a]HH)	109.4654	0.034	46	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<3>,2|H<1>}	H(CC[5a]HH)	109.4797	0.017	3	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4600	0.031	7	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4718	0.044	222	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.5485	0.825	26	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|B<4>,3|C<3>}	H(CC[5a]HH)	109.4680	0.035	3	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|Br<1>,1|B<4>,1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4890	0.037	6	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|Pt<4>,1|B<4>,1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4830	0.018	5	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|Si<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4621	0.041	30	109.4761	0.047	405	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[5])(CH3){1|B<4>,1|C<4>,4|C<3>}	H(CC[5a]HH)	109.4780	0.031	3	109.4780	0.001	3	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4592	0.025	5	109.4619	0.001	19	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|B<4>,1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4885	0.008	2	109.4619	0.001	19	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|B<4>,1|C<4>,4|C<3>}	H(CC[5a]HH)	109.4568	0.028	10	109.4619	0.001	19	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|B<4>,2|C<4>,3|C<3>}	H(CC[5a]HH)	109.4675	0.018	2	109.4619	0.001	19	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.7696	1.299	74	109.5237	0.296	696	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,2|C<4>}	H(CC[5a]HH)	109.4581	0.034	15	109.5237	0.296	696	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4783	0.021	3	109.5237	0.296	696	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4706	0.032	12	109.5237	0.296	696	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4975	0.373	557	109.5237	0.296	696	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|B<4>,3|C<3>}	H(CC[5a]HH)	109.4722	0.039	35	109.5237	0.296	696	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3){1|B<4>,1|C<3>,2|C<4>}	H(CC[5a]HH)	109.4443	0.030	3	109.4692	0.002	33	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]I)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4716	0.048	30	109.4692	0.002	33	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3){1|B<4>,1|C<3>,2|C<4>}	H(CC[5a]HH)	109.5030	0.031	3	109.4901	0.001	8	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]N)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4824	0.033	5	109.4901	0.001	8	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CH3){1|B<4>,1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4962	0.035	5	109.4962	0.001	5	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Se)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]Se)(CH3){1|B<4>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4690	0.011	2	109.4690	0.000	2	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]C[5a])(H)3	C[5a](C[5a,6]N[5a,6]O[6])(C[5a]N[5a]C)(CH3){1|C<3>,1|S<4>}	H(CC[5a]HH)	109.4860	0.024	2	109.4860	0.001	2	109.5091	0.258	1249	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5,5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5,5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5,5a]C[5,5a]C[5])(CH3){1|O<1>,2|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4733	0.008	3	109.4733	0.000	3	109.4733	0.000	3	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4808	0.022	6	109.9672	2.644	17	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CH3){1|O<2>,3|C<3>}	H(CC[5a]HH)	110.2325	2.003	11	109.9672	2.644	17	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4517	0.035	3	109.4517	0.001	3	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4700	0.033	3	109.4700	0.001	3	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<3>,1|H<1>,2|C<4>}	H(CC[5a]HH)	109.4822	0.034	5	109.4724	0.001	25	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<3>,1|O<2>,2|C<4>}	H(CC[5a]HH)	109.4567	0.027	4	109.4724	0.001	25	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|C<4>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4640	0.037	2	109.4724	0.001	25	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4758	0.037	8	109.4724	0.001	25	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CH3){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4732	0.037	6	109.4724	0.001	25	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6]N[5a])(H)3	C[5a](C[5a,6]C[5a,6]N[6])(N[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|S<4>}	H(CC[5a]HH)	109.4669	0.037	25	109.4669	0.001	25	109.5848	0.633	73	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]C[5,5a]O[5])(CH3){1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4007	0.048	3	109.4007	0.002	3	109.6199	0.638	30	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5,5])(CH3){1|N<3>,2|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4633	0.037	4	109.4633	0.001	4	109.6199	0.638	30	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CH3){1|N<3>,2|H<1>,4|C<3>}	H(CC[5a]HH)	109.4467	0.022	3	109.6758	0.826	23	109.6199	0.638	30	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CH3){2|C<3>,2|H<1>,3|C<4>}	H(CC[5a]HH)	110.2632	1.751	6	109.6758	0.826	23	109.6199	0.638	30	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5,5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CH3){2|C<4>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4731	0.054	14	109.6758	0.826	23	109.6199	0.638	30	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a,6a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,5a]2)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,5a]C[5a,6a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,5a]N[5a,5a]2)(CH3){1|B<4>,1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4593	0.037	3	109.4593	0.001	3	109.4593	0.001	3	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(CH3){1|B<4>,5|C<3>}	H(CC[5a]HH)	109.4460	0.046	8	109.4460	0.002	8	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[5,6])(CH3){1|H<1>,2|N<3>,3|C<3>}	H(CC[5a]HH)	109.4610	0.023	3	109.4610	0.001	3	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3){1|H<1>,2|C<4>,3|C<3>}	H(CC[5a]HH)	109.7024	0.264	9	109.5896	0.047	18	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3){1|H<1>,3|C<3>,3|C<4>}	H(CC[5a]HH)	109.4810	0.029	3	109.5896	0.047	18	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3){2|C<3>,2|H<1>,3|C<4>}	H(CC[5a]HH)	109.4643	0.048	3	109.5896	0.047	18	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6,6])(CH3){2|C<4>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4847	0.023	3	109.5896	0.047	18	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|B<3>,2|H<1>,4|C<3>}	H(CC[5a]HH)	112.2016	1.295	12	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|C<4>,1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4336	0.039	5	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4674	0.046	12	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|C<4>,1|O<2>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4625	0.006	2	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|C<4>,1|S<2>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.5310	0.010	3	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|C<4>,2|H<1>,4|C<3>}	H(CC[5a]HH)	109.4650	0.027	2	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|C<4>,3|C<3>,3|H<1>}	H(CC[5a]HH)	109.4713	0.028	6	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){1|O<2>,2|H<1>,4|C<3>}	H(CC[5a]HH)	109.4580	0.028	4	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){2|C<3>,2|H<1>,3|C<4>}	H(CC[5a]HH)	109.4651	0.033	9	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a,6])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]C[6])(CH3){2|C<4>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4907	0.033	6	110.0071	1.507	61	109.8555	1.076	90	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4830	0.047	7	109.4803	0.001	14	109.4791	0.002	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CH3){2|H<1>,4|C<3>}	H(CC[5a]HH)	109.4776	0.032	7	109.4803	0.001	14	109.4791	0.002	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,1|N<2>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4798	0.056	5	109.4798	0.003	5	109.4791	0.002	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]2)(H)3	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a,6a]C[5a,6a]C[6a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4690	0.010	2	109.4690	0.000	2	109.4791	0.002	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4577	0.042	3	109.4577	0.002	3	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4730	0.038	6	109.4730	0.001	6	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3){1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4510	0.009	3	109.4618	0.000	5	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]O[5a]H)(CH3){1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4780	0.010	2	109.4618	0.000	5	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]2)(C[5a]S[5a]C[5])(CH3){1|C<4>,4|C<3>}	H(CC[5a]HH)	109.5702	0.134	9	109.5702	0.018	9	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]S[5a]C)(CH3){1|C<3>,2|N<2>}	H(CC[5a]HH)	109.4826	0.048	9	109.4826	0.002	9	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|N<3>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4790	0.031	2	109.4603	0.001	7	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3){1|S<2>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4528	0.030	5	109.4603	0.001	7	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4728	0.028	40	109.7708	0.908	65	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,1|O<1>,1|O<2>,3|C<3>}	H(CC[5a]HH)	109.4523	0.051	6	109.7708	0.908	65	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,1|S<4>,4|C<3>}	H(CC[5a]HH)	109.4655	0.039	2	109.7708	0.908	65	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	110.6285	1.526	11	109.7708	0.908	65	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){2|H<1>,4|C<3>}	H(CC[5a]HH)	110.6053	1.906	6	109.7708	0.908	65	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CH3){1|C<4>,4|C<3>}	H(CC[5a]HH)	109.4740	0.034	5	109.4740	0.001	5	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>,1|N<3>,1|O<1>}	H(CC[5a]HH)	109.4690	0.007	2	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<3>,1|N<3>,2|N<2>}	H(CC[5a]HH)	109.4700	0.000	1	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.8355	1.171	43	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|N<2>,1|O<1>,1|O<2>}	H(CC[5a]HH)	109.4905	0.030	2	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4785	0.029	2	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|P<4>,2|C<3>}	H(CC[5a]HH)	109.4964	0.064	7	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]HH)	109.4791	0.032	37	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4774	0.036	5	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|Ir<4>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4678	0.058	5	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|Rh<4>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4613	0.041	6	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.6953	1.171	67	109.6472	0.863	177	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(CC[5a]HH)	109.4345	0.029	2	109.4563	0.001	9	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3){1|C<4>,3|C<3>,3|H<1>}	H(CC[5a]HH)	109.4650	0.000	1	109.4563	0.001	9	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4557	0.017	3	109.4563	0.001	9	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CH3){2|H<1>,5|C<3>}	H(CC[5a]HH)	109.4687	0.028	3	109.4563	0.001	9	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3){1|C<4>,1|O<2>,2|C<3>,3|H<1>}	H(CC[5a]HH)	109.4633	0.033	4	109.4747	0.001	13	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4557	0.031	3	109.4747	0.001	13	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3){1|C<4>,3|C<3>,3|H<1>}	H(CC[5a]HH)	109.5167	0.038	3	109.4747	0.001	13	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CH3){1|N<3>,2|H<1>,3|C<3>}	H(CC[5a]HH)	109.4670	0.025	3	109.4747	0.001	13	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|B<3>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4850	0.007	2	109.7259	0.940	52	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<3>,1|C<4>,1|O<1>,1|O<2>}	H(CC[5a]HH)	109.4703	0.019	3	109.7259	0.940	52	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4792	0.022	5	109.7259	0.940	52	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,1|P<4>,2|C<3>}	H(CC[5a]HH)	109.4520	0.040	2	109.7259	0.940	52	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]HH)	109.4217	1.731	9	109.7259	0.940	52	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.9573	0.875	28	109.7259	0.940	52	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4883	0.017	3	109.7259	0.940	52	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Mn)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Mn)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4677	0.022	3	109.4677	0.000	3	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4837	0.033	3	109.4837	0.001	3	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(CH3){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4695	0.022	2	109.4741	0.000	7	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N[6a])(CH3){2|H<1>,4|C<3>}	H(CC[5a]HH)	109.4760	0.023	5	109.4741	0.000	7	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3){1|H<1>,1|P<3>,2|C<3>}	H(CC[5a]HH)	109.4550	0.012	3	109.4744	0.002	66	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3){1|H<1>,1|P<4>,2|C<3>}	H(CC[5a]HH)	109.4747	0.048	39	109.4744	0.002	66	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.4762	0.038	24	109.4744	0.002	66	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Rh)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4980	0.072	3	109.4980	0.005	3	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4634	0.036	29	109.4634	0.001	29	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4758	0.009	4	109.4758	0.000	4	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]N)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4577	0.034	3	109.4577	0.001	3	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CH3){1|N<2>,1|N<3>,1|O<1>}	H(CC[5a]HH)	109.4603	0.018	8	109.4603	0.000	8	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CH3){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4853	0.042	3	109.4853	0.002	3	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4773	0.021	3	109.4674	0.001	8	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4600	0.014	2	109.4674	0.001	8	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.4623	0.035	3	109.4674	0.001	8	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4740	0.014	6	109.4740	0.000	6	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4690	0.016	3	109.4662	0.000	5	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4620	0.011	2	109.4662	0.000	5	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]C[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,4|C<3>}	H(CC[5a]HH)	110.5263	0.723	3	110.5263	0.522	3	109.6039	0.526	511	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CH3){1|O<1>,1|O<2>,4|C<3>}	H(CC[5a]HH)	109.4990	0.017	3	109.4990	0.000	3	109.4768	0.036	15	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4740	0.017	2	109.4740	0.000	2	109.4768	0.036	15	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]H)(CH3){1|C<3>,1|C<4>,1|O<2>}	H(CC[5a]HH)	109.4717	0.025	3	109.4717	0.001	3	109.4768	0.036	15	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]Ge[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]Ge[5a]C)(CH3){1|Cl<1>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4723	0.025	4	109.4723	0.001	4	109.4768	0.036	15	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]Ge[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a,6a]N[5a])(H)3	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]Ge[5a]C[6a])(CH3){1|Cl<1>,1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4677	0.499	3	109.4677	0.249	3	109.4768	0.036	15	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(CH3){1|C<3>,1|P<4>}	H(CC[5a]HH)	108.8407	1.151	3	108.8407	1.324	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.4793	0.022	3	109.4793	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4811	0.048	22	109.4811	0.002	22	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]H)(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4635	0.013	2	109.4635	0.000	2	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]N)(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4603	0.052	3	109.4603	0.003	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6]H)(C[5a]N[5a,6]C)(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.5010	0.023	3	109.5010	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6a]C)(C[5a]N[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4670	0.004	2	109.4670	0.000	2	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4670	0.015	3	109.4670	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]2)(C[5a]N[5a]C)(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	111.0697	3.381	3	111.0697	11.433	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]2)(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	110.1217	0.384	3	110.1217	0.148	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]B)(C[5a]S[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4930	0.038	3	109.4930	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]Bi)(C[5a]S[5a]Si)(CH3){1|C<3>}	H(CC[5a]HH)	109.4748	0.216	6	109.4748	0.046	6	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]Br)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	H(CC[5a]HH)	109.4976	0.033	5	109.4976	0.001	5	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<2>,1|H<1>}	H(CC[5a]HH)	109.4825	0.013	2	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4630	0.008	2	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.6963	0.940	139	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<3>,1|O<2>}	H(CC[5a]HH)	111.0677	1.189	3	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.5111	0.296	116	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|C<4>,1|N<3>}	H(CC[5a]HH)	111.2409	1.990	17	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Co<4>,1|C<4>}	H(CC[5a]HH)	109.4638	0.036	10	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cr<4>,1|C<4>}	H(CC[5a]HH)	109.4767	0.021	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<3>}	H(CC[5a]HH)	109.4728	0.053	44	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	H(CC[5a]HH)	109.4699	0.036	19	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Cu<5>,1|C<3>}	H(CC[5a]HH)	109.4625	0.024	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<4>,1|C<4>}	H(CC[5a]HH)	109.4416	0.028	7	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<5>,1|C<3>}	H(CC[5a]HH)	109.4633	0.047	52	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Fe<6>,1|C<3>}	H(CC[5a]HH)	109.4807	0.044	14	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ir<6>,1|C<3>}	H(CC[5a]HH)	109.4408	0.087	5	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Li<4>,1|C<4>}	H(CC[5a]HH)	107.9095	12.086	6	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Mo<8>,1|C<4>}	H(CC[5a]HH)	109.4840	0.027	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<3>}	H(CC[5a]HH)	109.4593	0.039	45	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<3>}	H(CC[5a]HH)	109.4719	0.046	31	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Pd<4>,1|C<4>}	H(CC[5a]HH)	109.4518	0.041	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Re<6>,1|C<3>}	H(CC[5a]HH)	109.4590	0.026	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Rh<4>,1|C<3>}	H(CC[5a]HH)	109.4540	0.032	3	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Rh<5>,1|C<3>}	H(CC[5a]HH)	109.4472	0.032	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Rh<6>,1|C<3>}	H(CC[5a]HH)	109.4702	0.036	12	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ru<6>,1|C<3>}	H(CC[5a]HH)	109.4785	0.031	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Ru<6>,1|C<4>}	H(CC[5a]HH)	109.4783	0.037	4	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<3>}	H(CC[5a]HH)	109.8932	0.985	31	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	H(CC[5a]HH)	109.4830	0.044	41	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|H<1>}	H(CC[5a]HH)	109.4246	0.048	5	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){1|Zn<5>,1|C<3>}	H(CC[5a]HH)	109.4653	0.079	73	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){2|C<4>}	H(CC[5a]HH)	109.4378	0.056	5	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CH3){2|H<1>}	H(CC[5a]HH)	109.4866	0.025	10	109.5720	1.438	724	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4624	0.020	7	109.4653	0.001	26	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|H<1>,1|S<4>}	H(CC[5a]HH)	109.4665	0.060	2	109.4653	0.001	26	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){1|Zn<4>,1|C<3>}	H(CC[5a]HH)	109.4843	0.025	3	109.4653	0.001	26	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.4536	0.030	9	109.4653	0.001	26	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|C<4>}	H(CC[5a]HH)	109.4805	0.013	2	109.4653	0.001	26	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CH3){2|H<1>}	H(CC[5a]HH)	109.4777	0.015	3	109.4653	0.001	26	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CH3){1|Fe<6>,1|C<3>}	H(CC[5a]HH)	109.4699	0.051	10	109.4699	0.003	10	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4645	0.032	8	109.4708	0.001	14	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CH3){1|H<1>}	H(CC[5a]HH)	109.4792	0.027	6	109.4708	0.001	14	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<2>}	H(CC[5a]HH)	109.4340	0.046	3	109.4740	0.001	68	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<3>}	H(CC[5a]HH)	109.4653	0.035	16	109.4740	0.001	68	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4826	0.035	5	109.4740	0.001	68	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|I<1>}	H(CC[5a]HH)	109.4733	0.027	3	109.4740	0.001	68	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<2>}	H(CC[5a]HH)	109.4797	0.022	15	109.4740	0.001	68	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|N<3>}	H(CC[5a]HH)	109.4809	0.034	23	109.4740	0.001	68	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CH3){1|S<2>}	H(CC[5a]HH)	109.4667	0.041	3	109.4740	0.001	68	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CH3){1|N<3>}	H(CC[5a]HH)	109.4860	0.027	9	109.4860	0.001	9	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[5])(C[5a]O[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|O<2>}	H(CC[5a]HH)	109.4765	0.012	2	109.4765	0.000	2	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]HH)	109.4740	0.048	6	109.4759	0.002	11	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4685	0.054	2	109.4759	0.002	11	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]N[5a])(CH3){6|C<3>}	H(CC[5a]HH)	109.4847	0.042	3	109.4759	0.002	11	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CH3){5|C<3>}	H(CC[5a]HH)	109.4491	0.056	8	109.4491	0.003	8	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]S[5a])(CH3){1|C<4>,4|C<3>}	H(CC[5a]HH)	109.4688	0.021	4	109.4688	0.000	4	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4633	0.024	3	109.4633	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C[6])(CH3){1|C<4>,1|H<1>,1|O<2>,3|C<3>}	H(CC[5a]HH)	109.4870	0.027	4	109.4870	0.001	4	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4605	0.040	4	109.4605	0.002	4	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CH3){1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4618	0.031	20	109.4618	0.001	20	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]H)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4813	0.014	3	109.4813	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.5037	0.050	3	109.5037	0.003	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Al<4>,1|C<4>}	H(CC[5a]HH)	109.4719	0.036	15	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4709	0.014	8	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4817	0.021	3	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4742	0.040	28	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Cu<4>,1|C<4>}	H(CC[5a]HH)	109.4729	0.046	20	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Fe<5>,1|C<3>}	H(CC[5a]HH)	109.4610	0.030	6	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|H<1>,1|S<4>}	H(CC[5a]HH)	109.4833	0.031	3	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Ni<4>,1|C<4>}	H(CC[5a]HH)	109.4272	0.033	5	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<3>}	H(CC[5a]HH)	109.4625	0.034	11	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){1|Zn<4>,1|C<4>}	H(CC[5a]HH)	109.4510	0.063	35	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4574	0.026	5	109.4643	0.002	139	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]N)(CH3){1|Ni<4>,1|C<3>}	H(CC[5a]HH)	109.4693	0.034	3	109.4693	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]N[5a]P)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4530	0.033	3	109.4530	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4906	0.044	7	110.0485	1.245	12	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CH3){1|H<1>}	H(CC[5a]HH)	110.8296	1.454	5	110.0485	1.245	12	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4655	0.008	2	109.4882	0.010	50	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CH3){1|H<1>}	H(CC[5a]HH)	109.4891	0.101	48	109.4882	0.010	50	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3){1|C<3>}	H(CC[5a]HH)	109.4660	0.037	25	109.4647	0.001	27	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CH3){1|Sn<4>}	H(CC[5a]HH)	109.4490	0.020	2	109.4647	0.001	27	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CH3){1|C<3>}	H(CC[5a]HH)	109.4773	0.025	3	109.4773	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N)(C[5a]S[5a]H)(CH3){1|C<3>}	H(CC[5a]HH)	112.4513	2.772	3	112.4513	7.686	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.5010	0.022	5	109.5441	0.353	80	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|Cu<5>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4675	0.031	6	109.5441	0.353	80	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|Fe<5>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4788	0.029	15	109.5441	0.353	80	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|Fe<6>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4820	0.048	5	109.5441	0.353	80	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.5841	0.760	49	109.5441	0.353	80	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4747	0.043	3	109.4747	0.002	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]O)(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4676	0.031	5	109.4676	0.001	5	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]O)(C[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	112.0683	1.876	6	112.0683	3.518	6	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CH3){1|S<2>,2|C<3>}	H(CC[5a]HH)	109.4657	0.060	3	109.4657	0.004	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|Br<1>,1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4707	0.033	9	109.8588	2.489	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|Br<1>,2|C<3>}	H(CC[5a]HH)	109.4660	0.054	5	109.8588	2.489	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|O<2>}	H(CC[5a]HH)	109.4997	0.039	3	109.8588	2.489	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|S<2>}	H(CC[5a]HH)	109.4637	0.024	3	109.8588	2.489	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,1|S<2>}	H(CC[5a]HH)	109.4630	0.036	5	109.8588	2.489	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4763	0.014	3	109.8588	2.489	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CH3){1|S<2>,2|C<3>}	H(CC[5a]HH)	110.7627	2.747	12	109.8588	2.489	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4772	0.028	14	109.8112	0.647	17	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){4|C<3>}	H(CC[5a]HH)	111.3700	0.865	3	109.8112	0.647	17	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4913	0.012	3	109.4913	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4790	0.029	3	109.4717	0.001	10	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.4686	0.023	7	109.4717	0.001	10	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CH3){3|C<3>}	H(CC[5a]HH)	109.4733	0.032	3	109.4733	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4714	0.034	7	109.4733	0.001	21	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4644	0.051	5	109.4733	0.001	21	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4883	0.014	3	109.4733	0.001	21	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CH3){2|C<3>,2|H<1>}	H(CC[5a]HH)	109.4755	0.036	6	109.4733	0.001	21	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4557	0.034	3	109.4557	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])2(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]N[5a])2(CH3){1|H<1>,2|C<3>,2|N<2>}	H(CC[5a]HH)	109.4703	0.023	3	109.4703	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	111.7560	1.093	3	110.9663	2.213	15	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3){1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4453	0.018	3	110.9663	2.213	15	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3){1|O<2>,2|C<3>}	H(CC[5a]HH)	112.0845	1.048	6	110.9663	2.213	15	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.4613	0.042	3	110.9663	2.213	15	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<2>,1|O<2>}	H(CC[5a]HH)	109.4800	0.004	2	109.4821	0.001	7	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3){1|N<3>,2|C<3>}	H(CC[5a]HH)	109.5013	0.028	3	109.4821	0.001	7	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]H)(CH3){3|C<3>}	H(CC[5a]HH)	109.4555	0.021	2	109.4821	0.001	7	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]2)(CH3){1|C<4>,1|S<2>,3|C<3>}	H(CC[5a]HH)	109.4800	0.016	3	109.4800	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.4787	0.023	6	109.4787	0.001	6	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]C[5])(CH3){2|C<4>,3|C<3>}	H(CC[5a]HH)	109.4550	0.011	3	109.4550	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3){1|Br<1>,2|C<3>}	H(CC[5a]HH)	109.4824	0.051	5	109.4752	0.002	16	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4719	0.043	11	109.4752	0.002	16	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,5a]C)(C[5a]N[5a,5a]O)(CH3){2|C<3>}	H(CC[5a]HH)	109.4975	0.029	4	109.4975	0.001	4	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6]Br)(C[5a]C[5a,6]C)(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4770	0.039	6	109.4770	0.001	6	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6]C[5a])(C[5a]C[5a,6]C)(CH3){1|B<4>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.5872	0.645	24	109.5872	0.416	24	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6]Cl)(C[5a]C[5a,6]C)(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4698	0.041	16	109.4698	0.002	16	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4830	0.012	3	109.4830	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]H)(CH3){1|C<3>}	H(CC[5a]HH)	109.4777	0.024	3	109.4777	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4687	0.034	3	110.0742	1.774	13	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){2|C<3>}	H(CC[5a]HH)	109.4780	0.010	4	110.0742	1.774	13	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CH3){2|H<1>}	H(CC[5a]HH)	110.7745	1.779	6	110.0742	1.774	13	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CH3)	H(CC[5a]HH)	109.6983	0.999	37	109.6983	0.999	37	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3){1|C<3>}	H(CC[5a]HH)	109.4570	0.017	6	109.4700	0.001	27	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3){1|C<4>}	H(CC[5a]HH)	109.4733	0.021	6	109.4700	0.001	27	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3){1|H<1>}	H(CC[5a]HH)	109.4610	0.034	10	109.4700	0.001	27	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C)2(CH3){1|Pt<4>}	H(CC[5a]HH)	109.4996	0.036	5	109.4700	0.001	27	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[4])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4267	0.022	3	109.4267	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CH3){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.6287	0.363	6	109.6287	0.132	6	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4960	0.020	3	109.4960	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CH3){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4723	0.053	4	109.4694	0.002	12	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CH3){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4680	0.038	8	109.4694	0.002	12	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4667	0.036	3	109.4729	0.002	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4730	0.021	2	109.4729	0.002	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Ni<4>,1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4670	0.031	4	109.4729	0.002	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Ni<5>,1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4723	0.085	3	109.4729	0.002	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Ni<6>,1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4580	0.064	10	109.4729	0.002	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Pd<4>,1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4880	0.041	13	109.4729	0.002	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|Zn<4>,1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4724	0.032	5	109.4729	0.002	40	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]C[6])(C[5a]N[5a]O)(CH3){2|C<4>,3|H<1>}	H(CC[5a]HH)	113.0380	1.147	3	113.0380	1.317	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CH3){1|C<4>}	H(CC[5a]HH)	109.4690	0.026	3	109.4690	0.001	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]H)2(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]H)2(CH3){1|C<3>}	H(CC[5a]HH)	111.9932	1.501	6	111.1497	3.011	9	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]H)2(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]H)2(CH3){1|Ru<6>}	H(CC[5a]HH)	109.4627	0.063	3	111.1497	3.011	9	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CH3){1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4637	0.016	3	109.4637	0.000	3	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|S<4>}	H(CC[5a]HH)	109.4773	0.037	6	109.4703	0.002	42	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4780	0.040	3	109.4703	0.002	42	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4667	0.025	3	109.4703	0.002	42	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,2|H<1>}	H(CC[5a]HH)	109.4671	0.038	11	109.4703	0.002	42	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4644	0.035	5	109.4703	0.002	42	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4735	0.028	2	109.4703	0.002	42	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]C[5])(C[5a]C[5a]H)(CH3){1|Ru<7>,1|C<4>,1|C<5>,1|H<1>}	H(CC[5a]HH)	109.4707	0.075	12	109.4703	0.002	42	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]2)(H)3	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CH3){1|Si<4>}	H(CC[5a]HH)	109.4630	0.031	11	109.4630	0.001	11	109.5897	0.898	1729	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4580	0.044	3	109.6848	2.592	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]C)(CH3){1|C<4>,1|O<2>}	H(CC[5a]HH)	109.9117	2.515	3	109.6848	2.592	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4640	0.015	3	109.4718	0.000	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6]C)(N[5a]C[5a,6]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.4835	0.032	2	109.4718	0.000	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4735	0.026	2	109.6838	7.521	127	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.6871	2.764	125	109.6838	7.521	127	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4922	0.022	4	109.7648	1.442	91	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.7773	1.227	87	109.7648	1.442	91	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]N)(CH3){2|C<3>}	H(CC[5a]HH)	109.4630	0.029	10	109.4630	0.001	10	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]O)(CH3){2|C<3>}	H(CC[5a]HH)	109.4652	0.025	5	109.4652	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	H(CC[5a]HH)	109.4724	0.026	71	109.4724	0.001	71	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[4a])(N[5a]C[5a,6a]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4960	0.013	3	109.4960	0.000	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4727	0.021	13	109.4695	0.001	21	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4605	0.013	2	109.4695	0.001	21	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4655	0.030	6	109.4695	0.001	21	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4750	0.038	3	109.6069	2.795	10	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.9430	3.512	3	109.6069	2.795	10	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CH3){1|N<3>,4|C<3>}	H(CC[5a]HH)	109.4537	0.034	4	109.6069	2.795	10	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4630	0.010	2	109.4630	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4550	0.023	2	109.4550	0.001	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4733	0.076	3	109.4630	0.003	14	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CH3){4|C<3>}	H(CC[5a]HH)	109.4602	0.049	11	109.4630	0.003	14	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]B)(CH3){2|C<3>}	H(CC[5a]HH)	109.4625	0.005	2	109.4625	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.4716	0.038	5	109.4716	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4690	0.061	4	109.4690	0.004	4	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]S)(CH3){2|C<3>}	H(CC[5a]HH)	109.4225	0.022	2	109.4225	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]N)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.9268	1.165	16	109.9268	1.357	16	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4610	0.004	2	109.4610	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]C)(CH3){1|C<3>,1|N<2>,1|O<1>,1|S<2>}	H(CC[5a]HH)	109.4727	0.040	6	109.4727	0.002	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|C<3>,1|N<3>,1|O<2>}	H(CC[5a]HH)	110.7937	7.270	3	109.7256	2.130	68	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4739	0.044	48	109.7256	2.130	68	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|N<2>,1|O<1>,2|C<3>}	H(CC[5a]HH)	109.4825	0.032	2	109.7256	2.130	68	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|N<3>,1|O<1>,2|C<3>}	H(CC[5a]HH)	110.0892	1.239	10	109.7256	2.130	68	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	110.8712	1.467	5	109.7256	2.130	68	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Cu)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Cu)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4467	0.048	6	109.4467	0.002	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CH3){1|Br<1>,1|C<4>}	H(CC[5a]HH)	109.4855	0.036	6	109.4855	0.001	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]B)(CH3){1|C<3>}	H(CC[5a]HH)	109.4520	0.067	3	109.4520	0.005	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4516	0.029	12	109.4516	0.001	12	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4685	0.011	2	109.4685	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4779	0.044	23	109.4736	0.001	50	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4651	0.027	9	109.4736	0.001	50	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4846	0.019	7	109.4736	0.001	50	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|C<4>}	H(CC[5a]HH)	109.4585	0.042	8	109.4736	0.001	50	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CH3){2|H<1>}	H(CC[5a]HH)	109.4803	0.031	3	109.4736	0.001	50	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|Br<1>,1|I<1>}	H(CC[5a]HH)	109.4898	0.035	5	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.6240	0.859	79	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4650	0.029	4	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|N<3>}	H(CC[5a]HH)	109.4816	0.027	5	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|O<2>}	H(CC[5a]HH)	109.4628	0.039	14	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<3>,1|S<2>}	H(CC[5a]HH)	109.4633	0.025	3	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4400	0.034	2	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){1|F<1>,1|H<1>}	H(CC[5a]HH)	109.4858	0.026	5	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.4749	0.020	22	109.5586	0.423	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4687	0.046	10	109.4729	0.002	13	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]N)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4870	0.040	3	109.4729	0.002	13	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4750	0.024	4	109.4750	0.001	4	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4715	0.028	35	109.4715	0.001	65	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4638	0.019	12	109.4715	0.001	65	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|H<1>}	H(CC[5a]HH)	109.4922	0.032	12	109.4715	0.001	65	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|N<3>}	H(CC[5a]HH)	109.4553	0.037	3	109.4715	0.001	65	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CH3){1|S<2>}	H(CC[5a]HH)	109.4353	0.031	3	109.4715	0.001	65	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4694	0.042	47	109.7529	1.309	138	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<3>}	H(CC[5a]HH)	109.4440	0.061	2	109.7529	1.309	138	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.9868	1.439	77	109.7529	1.309	138	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|N<2>}	H(CC[5a]HH)	109.4780	0.029	3	109.7529	1.309	138	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|N<3>}	H(CC[5a]HH)	109.4688	0.030	6	109.7529	1.309	138	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CH3){1|Zn<4>,1|C<3>}	H(CC[5a]HH)	109.2430	2.482	3	109.7529	1.309	138	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C)(N[5a]O[5a]C)(CH3){1|O<1>}	H(CC[5a]HH)	109.4680	0.010	2	109.4680	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]C[5a]C)(CH3){1|C<2>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4716	0.024	9	109.4716	0.001	9	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]C)(CH3){1|Fe<10>,3|C<4>}	H(CC[5a]HH)	109.4673	0.024	10	109.4673	0.001	10	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[5])(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4567	0.017	3	109.4567	0.000	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4648	0.024	4	109.4727	0.000	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4885	0.005	2	109.4727	0.000	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CH3){1|H<1>,5|C<3>}	H(CC[5a]HH)	109.4400	0.033	3	109.4400	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4654	0.039	9	109.4608	0.001	20	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CH3){4|C<3>}	H(CC[5a]HH)	109.4569	0.029	11	109.4608	0.001	20	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4627	0.012	3	109.4627	0.000	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(CH3){1|C<4>,4|C<3>}	H(CC[5a]HH)	109.4527	0.037	3	109.4552	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]C[6a]N[5a])(CH3){5|C<3>}	H(CC[5a]HH)	109.4590	0.037	2	109.4552	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4654	0.031	9	109.4654	0.001	9	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]Pd)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a]Pd)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4157	0.032	3	109.4157	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]B)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]B)(CH3){1|C<4>}	H(CC[5a]HH)	109.4580	0.240	3	109.4580	0.058	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4697	0.041	3	109.4697	0.002	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]F)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4735	0.013	4	109.4735	0.000	4	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4750	0.014	3	109.4695	0.001	15	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4610	0.027	8	109.4695	0.001	15	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){1|C<4>,1|N<2>}	H(CC[5a]HH)	109.4470	0.040	2	109.4695	0.001	15	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CH3){2|C<4>}	H(CC[5a]HH)	109.5180	0.006	2	109.4695	0.001	15	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4709	0.031	36	109.4703	0.001	64	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4691	0.040	23	109.4703	0.001	64	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){1|C<4>,1|P<4>}	H(CC[5a]HH)	109.4805	0.009	2	109.4703	0.001	64	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CH3){2|C<3>}	H(CC[5a]HH)	109.4663	0.017	3	109.4703	0.001	64	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<3>,1|W<8>}	H(CC[5a]HH)	113.1540	3.612	3	109.5915	0.547	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<3>}	H(CC[5a]HH)	109.5550	0.423	50	109.5915	0.547	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CH3){1|C<4>}	H(CC[5a]HH)	109.4883	0.134	86	109.5915	0.547	139	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4591	0.033	7	109.5089	0.117	382	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<3>}	H(CC[5a]HH)	109.4681	0.032	25	109.5089	0.117	382	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.5133	0.358	347	109.5089	0.117	382	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CH3){1|N<3>}	H(CC[5a]HH)	109.4627	0.129	3	109.5089	0.117	382	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	111.9263	3.483	3	109.9253	1.366	114	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4836	0.026	12	109.9253	1.366	114	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<3>}	H(CC[5a]HH)	109.9064	0.929	36	109.9253	1.366	114	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<4>,1|O<1>}	H(CC[5a]HH)	109.4827	0.047	3	109.9253	1.366	114	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	110.1508	1.389	42	109.9253	1.366	114	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|H<1>,1|O<1>}	H(CC[5a]HH)	109.5060	0.017	2	109.9253	1.366	114	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CH3){1|N<3>}	H(CC[5a]HH)	109.4669	0.026	16	109.9253	1.366	114	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]P)(CH3){1|C<4>}	H(CC[5a]HH)	109.8960	1.255	28	109.8960	1.575	28	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3){1|C<4>}	H(CC[5a]HH)	109.4560	0.030	5	109.4617	0.001	8	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CH3){1|O<2>}	H(CC[5a]HH)	109.4713	0.010	3	109.4617	0.001	8	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]U)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]U)(CH3){1|B<4>,1|C<3>}	H(CC[5a]HH)	109.4747	0.047	3	109.4747	0.002	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]H)(N[5a]N[5a]W)(CH3){1|C<4>}	H(CC[5a]HH)	109.4616	0.033	5	109.4616	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4697	0.025	3	109.4697	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.5801	0.933	429	109.5770	0.849	440	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4566	0.040	11	109.5770	0.849	440	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4864	0.038	5	109.4864	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a]C)(CH3){1|C<4>,1|O<1>,2|C<3>}	H(CC[5a]HH)	109.4603	0.046	3	109.4718	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5])(N[5a]N[5a]C)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	109.4890	0.013	2	109.4718	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[5a]C)(CH3){1|H<1>,1|N<2>,1|O<2>}	H(CC[5a]HH)	109.4823	0.025	3	109.4823	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3){1|N<2>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.5004	0.037	7	109.4692	0.002	24	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]C[6a]N[5a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4563	0.035	17	109.4692	0.002	24	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]C)(CH3){1|N<2>,1|O<1>,2|C<3>}	H(CC[5a]HH)	108.9287	1.407	3	108.9287	1.979	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a]H)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	110.8500	1.965	3	110.8500	3.861	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]O)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4690	0.020	6	109.4690	0.000	6	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]P)(N[5a]C[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]P)(N[5a]C[5a]O)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4713	0.030	3	109.4713	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]C[5a]C)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.4695	0.021	2	109.4695	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4805	0.005	2	109.4805	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]C[5a]S)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4680	0.000	1	109.4680	0.000	1	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.4842	0.030	9	109.4868	0.013	21	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<3>}	H(CC[5a]HH)	109.4874	0.037	5	109.4868	0.013	21	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<4>,1|O<1>}	H(CC[5a]HH)	109.4705	0.022	2	109.4868	0.013	21	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4974	0.249	5	109.4868	0.013	21	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Se)(N[5a]N[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[5a]Se)(N[5a]N[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4833	0.027	3	109.4833	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.4720	0.007	2	109.4720	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4677	0.029	3	109.4677	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CH3){4|C<3>}	H(CC[5a]HH)	109.4365	0.012	2	109.4365	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|C<4>}	H(CC[5a]HH)	109.4731	0.037	33	109.4713	0.001	39	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CH3){1|H<1>}	H(CC[5a]HH)	109.4613	0.013	6	109.4713	0.001	39	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CH3){1|H<1>}	H(CC[5a]HH)	109.4660	0.049	16	109.4660	0.002	16	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]C[5a]O)(CH3){1|C<3>}	H(CC[5a]HH)	109.4783	0.062	3	109.4783	0.004	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]B)(CH3)	H(CC[5a]HH)	109.4833	0.030	3	109.4833	0.001	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CH3)	H(CC[5a]HH)	109.4728	0.037	37	109.4728	0.001	37	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]N)(CH3)	H(CC[5a]HH)	109.4704	0.031	59	109.4704	0.001	59	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]C)(N[5a]N[5a]O)(CH3)	H(CC[5a]HH)	109.4760	0.042	3	109.4760	0.002	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CH3){1|N<3>,1|O<1>}	H(CC[5a]HH)	109.4554	0.027	5	109.4554	0.001	5	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CH3){1|H<1>}	H(CC[5a]HH)	109.4875	0.008	2	109.4875	0.000	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]N)(N[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	113.0127	5.732	3	113.0127	32.858	3	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](C[5a]N[5a]P)(N[5a]C[5a]C)(CH3){1|C<3>}	H(CC[5a]HH)	109.4510	0.059	2	109.4510	0.004	2	109.5875	0.964	2454	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]C[5,5a]C[5])(C[5a]C[5a]C)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	109.4720	0.034	8	109.4720	0.001	8	109.5656	0.631	23	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]C[5,5a]P[5])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]C[5,5a]P[5])(C[5a]C[5a]C)(CH3){1|C<4>,1|S<1>,1|S<2>,2|C<3>}	H(CC[5a]HH)	109.5003	0.700	3	109.5003	0.490	3	109.5656	0.631	23	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]C[5,5a]Si[5,5])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|N<2>,2|O<2>}	H(CC[5a]HH)	109.4385	0.045	6	109.4385	0.002	6	109.5656	0.631	23	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3){1|Cr<6>,1|O<1>,2|C<3>}	H(CC[5a]HH)	110.2343	2.380	3	109.8502	2.443	6	109.5656	0.631	23	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5,5a]C[5a])(H)3	C[5a](N[5,5a]N[5,5a]C[5])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	109.4660	0.042	3	109.8502	2.443	6	109.5656	0.631	23	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4655	0.012	2	109.4813	0.001	11	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4852	0.021	5	109.4813	0.001	11	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4843	0.046	4	109.4813	0.001	11	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[6a]S[5a])(CH3){1|H<1>,1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4377	0.023	4	109.4377	0.001	4	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CH3){1|C<3>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4847	0.043	3	109.4847	0.002	3	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CH3){1|C<3>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4653	0.020	3	109.4653	0.000	3	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]C[5a,5a]N[5a])(C[5a]C[6a]S[5a])(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4823	0.025	3	109.4823	0.001	3	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]C)(CH3){1|C<4>,1|O<1>,2|C<3>}	H(CC[5a]HH)	109.4790	0.023	4	109.4790	0.001	4	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.5053	0.015	3	110.4852	1.375	6	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,5a]C[5a])(H)3	C[5a](N[5a,5a]N[5a,5a]C[5a])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	111.4650	0.746	3	110.4852	1.375	6	109.6520	0.362	34	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6,6]C[5a])(H)3	C[5a](N[5a,6,6]N[5a,6,6]B[3x6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6,6]C[5a])(H)3	C[5a](N[5a,6,6]N[5a,6,6]B[3x6])(C[5a]C[5a]H)(CH3){1|B<3>,1|C<4>,2|N<3>}	H(CC[5a]HH)	109.4485	0.071	4	109.4485	0.005	4	109.4485	0.005	4	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6,6a]C[5a])(H)3	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6,6a]C[5a])(H)3	C[5a](N[5a,6,6a]B[6,6a,6a]N[5a,6,6a])(C[5a]C[5a]H)(CH3){1|B<4>,1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HH)	109.4658	0.041	5	109.4658	0.002	5	109.4658	0.002	5	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	H(CC[5a]HH)	109.4738	0.032	5	109.4738	0.001	5	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]B[5a,6]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	H(CC[5a]HH)	109.4817	0.046	10	109.4817	0.002	10	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]B[6,6a]C[5a,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4765	0.020	11	109.4765	0.000	11	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C[6a])(CH3){1|C<4>,2|H<1>,4|C<3>}	H(CC[5a]HH)	111.9075	1.432	6	111.9075	2.050	6	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4744	0.065	10	109.4744	0.004	10	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[5,6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4875	0.031	11	109.4875	0.001	11	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,1|O<2>,2|C<4>}	H(CC[5a]HH)	109.4767	0.031	3	109.4733	0.001	8	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6,6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4712	0.031	5	109.4733	0.001	8	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]2)(CH3){1|H<1>,1|N<3>,2|F<1>,3|C<3>}	H(CC[5a]HH)	109.4680	0.000	1	109.4680	0.000	1	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Br)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4780	0.037	15	109.4780	0.001	15	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|C<2>}	H(CC[5a]HH)	109.4672	0.024	4	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.5027	0.342	265	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	H(CC[5a]HH)	109.4747	0.017	9	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>,1|O<2>,2|F<1>}	H(CC[5a]HH)	109.5160	0.040	3	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4770	0.025	3	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4488	0.041	13	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4677	0.053	27	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|O<2>,3|C<3>}	H(CC[5a]HH)	109.4460	0.023	3	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CH3){1|H<1>,2|C<4>,2|N<3>}	H(CC[5a]HH)	109.4675	0.049	4	109.4955	0.094	331	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[5])(CH3){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	H(CC[5a]HH)	109.4987	0.082	3	109.4987	0.007	3	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,1|N<3>,2|F<1>,3|C<3>}	H(CC[5a]HH)	109.4719	0.043	19	109.4719	0.002	19	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|F<1>,1|N<3>,1|O<2>}	H(CC[5a]HH)	109.4525	0.053	15	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|C<2>}	H(CC[5a]HH)	109.4725	0.005	2	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4927	0.350	531	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>,2|O<2>}	H(CC[5a]HH)	109.4830	0.049	40	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|F<1>,1|N<3>,2|C<4>}	H(CC[5a]HH)	109.4697	0.023	3	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.7804	0.906	68	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<3>,3|C<4>}	H(CC[5a]HH)	109.4537	0.061	9	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|F<1>,1|N<3>,2|C<3>}	H(CC[5a]HH)	109.4585	0.025	6	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4685	0.025	4	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|O<2>,3|C<3>}	H(CC[5a]HH)	109.4675	0.030	2	109.5188	0.185	680	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]I)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4607	0.051	35	109.4607	0.003	35	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]N)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4682	0.027	6	109.4682	0.001	6	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]S)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4640	0.044	6	109.4640	0.002	6	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Se)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]Se)(CH3){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]HH)	109.4673	0.008	3	109.4673	0.000	3	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4720	0.000	1	109.4720	0.000	1	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6])(CH3){1|C<3>,3|H<1>,4|C<4>}	H(CC[5a]HH)	109.4570	0.014	2	109.4570	0.000	2	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]C[6a])(CH3){1|C<4>,2|H<1>,4|C<3>}	H(CC[5a]HH)	109.4437	0.010	3	109.4437	0.000	3	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4654	0.026	7	109.4727	0.001	10	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]H)(CH3){2|H<1>,3|C<4>}	H(CC[5a]HH)	109.4897	0.047	3	109.4727	0.001	10	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]C[5a]S)(CH3){2|H<1>,3|C<4>}	H(CC[5a]HH)	109.4707	0.011	3	109.4707	0.000	3	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]Si[4,6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]Si[4,6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,3|C<4>}	H(CC[5a]HH)	109.4545	0.050	15	109.4545	0.003	15	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3){1|C<3>,1|N<3>,3|C<4>}	H(CC[5a]HH)	109.4774	0.033	5	109.4703	0.001	11	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6]C[5a])(H)3	C[5a](N[5a,6]C[5a,6]Si[6])(C[5a]C[5a]C)(CH3){1|C<4>,1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4643	0.044	6	109.4703	0.001	11	109.5167	0.168	1205	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	109.5143	1.241	3	109.5143	1.540	3	109.4692	0.156	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4700	0.042	2	109.4574	0.001	5	109.4692	0.156	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4490	0.029	3	109.4574	0.001	5	109.4692	0.156	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CH3){1|C<3>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4775	0.039	6	109.4775	0.002	6	109.4692	0.156	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	109.4183	0.038	3	109.4183	0.001	3	109.4692	0.156	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]N[5a,6a]C[5a])(H)3	C[5a](N[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CH3){1|O<1>,3|C<3>}	H(CC[5a]HH)	109.4758	0.025	4	109.4758	0.001	4	109.4692	0.156	21	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]B[5a]C[6a])(C[5a]N[5a]C)(CH3){1|Cl<1>,3|C<3>}	H(CC[5a]HH)	109.4660	0.032	5	109.4660	0.001	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5,6]C[5a])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4618	0.009	5	109.4618	0.000	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4570	0.009	3	109.4570	0.000	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6]C[6a])(C[5a]C[5a,6]H)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.5900	1.815	3	109.5900	3.296	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[3])(C[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[3])(C[5a]C[5a,6a]C)(CH3){1|H<1>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4727	0.016	3	109.4727	0.000	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CH3){1|Zr<12>,2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4913	0.020	3	109.4913	0.000	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4735	0.012	2	109.4792	0.000	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4798	0.018	17	109.4792	0.000	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CH3){1|N<2>,3|C<3>}	H(CC[5a]HH)	109.4665	0.012	2	109.4665	0.000	2	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]Ir)(C[5a]C[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4936	0.056	5	109.4936	0.003	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]Rh)(C[5a]C[5a,6a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a,6a]Rh)(C[5a]C[5a,6a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4622	0.029	5	109.4622	0.001	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4594	0.032	15	109.4594	0.001	15	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[4])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4634	0.020	5	109.4634	0.000	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]HH)	109.4553	0.027	4	109.4553	0.001	4	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<2>,3|C<3>}	H(CC[5a]HH)	112.1187	1.010	3	109.7880	1.033	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4672	0.042	17	109.7880	1.033	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.5087	0.012	3	109.7880	1.033	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.8224	1.163	26	109.7880	1.033	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){1|N<3>,3|C<3>}	H(CC[5a]HH)	109.4810	0.025	2	109.7880	1.033	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]C)(CH3){4|C<3>}	H(CC[5a]HH)	109.4613	0.023	3	109.7880	1.033	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4840	0.046	6	109.5134	0.411	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HH)	109.5814	1.065	20	109.5134	0.411	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|C<4>,3|C<3>}	H(CC[5a]HH)	109.4619	0.052	11	109.5134	0.411	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4790	0.007	3	109.5134	0.411	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){1|H<1>,3|C<3>}	H(CC[5a]HH)	109.4750	0.021	8	109.5134	0.411	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CH3){2|C<3>,2|C<4>}	H(CC[5a]HH)	109.4787	0.034	6	109.5134	0.411	54	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){1|P<4>,2|C<3>}	H(CC[5a]HH)	109.4877	0.059	3	109.4719	0.001	26	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.4698	0.021	23	109.4719	0.001	26	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4658	0.034	14	109.4658	0.001	14	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4773	0.038	34	109.4773	0.001	34	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Cu)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4775	0.039	19	109.4775	0.002	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Li)(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	112.4287	4.151	6	112.4287	17.231	6	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CH3){2|C<4>}	H(CC[5a]HH)	109.5052	0.018	4	109.5052	0.000	4	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CH3){1|C<4>,1|H<1>}	H(CC[5a]HH)	109.8622	0.853	23	109.8622	0.728	23	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]N[5])(C[5a]C[5a]C)(CH3){1|C<3>,3|C<4>}	H(CC[5a]HH)	109.4594	0.301	5	109.4594	0.090	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]N[5a])(C[5a]C[5a]C)(CH3){2|C<3>,2|C<4>}	H(CC[5a]HH)	111.9349	2.033	12	111.9349	4.134	12	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CH3){1|C<3>,1|N<2>}	H(CC[5a]HH)	109.4688	0.032	5	109.4688	0.001	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4535	0.074	22	109.4621	0.005	33	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4792	0.066	11	109.4621	0.005	33	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4618	0.028	5	109.4618	0.001	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4778	0.022	12	109.4778	0.000	12	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4806	0.027	5	109.4806	0.001	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4610	0.042	42	109.4610	0.002	42	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>}	H(CC[5a]HH)	109.4520	0.063	44	109.4599	0.013	86	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<3>,1|H<1>}	H(CC[5a]HH)	109.4681	0.149	42	109.4599	0.013	86	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]2)(CH3){1|H<1>,1|N<2>,1|O<2>,2|C<3>}	H(CC[5a]HH)	109.4970	0.028	3	109.4970	0.001	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|C<3>,1|H<1>,1|N<2>}	H(CC[5a]HH)	109.4700	0.028	3	109.4660	0.001	33	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4608	0.027	8	109.4660	0.001	33	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){1|H<1>,2|C<3>}	H(CC[5a]HH)	109.4480	0.017	3	109.4660	0.001	33	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.4704	0.040	19	109.4660	0.001	33	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|B<4>,2|C<3>}	H(CC[5a]HH)	109.4633	0.019	3	109.6721	0.729	80	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<2>}	H(CC[5a]HH)	109.8150	0.928	32	109.6721	0.729	80	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<3>,1|N<2>,1|N<3>}	H(CC[5a]HH)	109.4793	0.033	3	109.6721	0.729	80	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4834	0.024	14	109.6721	0.729	80	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CH3){1|C<4>,2|N<2>}	H(CC[5a]HH)	109.6463	1.045	28	109.6721	0.729	80	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]N)(CH3){1|C<4>,2|C<3>}	H(CC[5a]HH)	109.4737	0.036	15	109.4737	0.001	15	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){2|C<3>}	H(CC[5a]HH)	109.4744	0.027	78	109.4740	0.001	80	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CH3){3|C<3>}	H(CC[5a]HH)	109.4570	0.035	2	109.4740	0.001	80	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C[5])(CH3){1|C<4>,1|N<2>,2|C<3>}	H(CC[5a]HH)	109.4685	0.024	10	109.4685	0.001	10	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<2>}	H(CC[5a]HH)	109.4580	0.016	2	109.4737	0.001	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HH)	109.4883	0.014	3	109.4737	0.001	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|N<3>}	H(CC[5a]HH)	109.4696	0.032	9	109.4737	0.001	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,1|P<2>}	H(CC[5a]HH)	109.4460	0.014	2	109.4737	0.001	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]C[6])(C[5a]C[5a]H)(CH3){1|C<4>,2|N<2>}	H(CC[5a]HH)	109.5007	0.031	3	109.4737	0.001	19	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4765	0.021	2	109.4765	0.000	2	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Cr)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Cr)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4380	0.022	3	109.4380	0.000	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Cu)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4693	0.021	3	109.4693	0.000	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Fe)(C[5a]C[5a]H)(CH3){1|C<3>}	H(CC[5a]HH)	109.4730	0.025	3	109.4730	0.001	3	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Mo)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Mo)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4842	0.031	6	109.4842	0.001	6	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Ni)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4715	0.021	2	109.4715	0.000	2	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<2>,2|N<3>}	H(CC[5a]HH)	112.0288	3.477	6	109.9767	3.882	29	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|N<3>,2|N<2>}	H(CC[5a]HH)	109.4421	0.929	20	109.9767	3.882	29	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]P[6])(C[5a]C[5a]H)(CH3){1|C<4>,1|O<1>,2|N<2>}	H(CC[5a]HH)	109.4363	0.044	3	109.9767	3.882	29	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]P)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]P)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.5170	0.045	2	109.5170	0.002	2	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	110.3142	0.348	12	110.3142	0.121	12	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Re)(C[5a]C[5a]S)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Re)(C[5a]C[5a]S)(CH3){1|C<4>}	H(CC[5a]HH)	109.4936	0.046	5	109.4936	0.002	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	109.5020	0.040	3	109.4772	0.002	6	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Ru)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4523	0.019	3	109.4772	0.002	6	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Si)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.4770	0.041	43	109.4770	0.002	43	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<3>,1|O<1>}	H(CC[5a]HH)	112.1177	1.787	3	111.0728	3.643	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]N[5a]Zn)(C[5a]C[5a]H)(CH3){1|C<4>}	H(CC[5a]HH)	109.5055	0.009	2	111.0728	3.643	5	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3){1|Cl<1>,1|Si<5>,1|C<4>,2|N<3>}	H(CC[5a]HH)	109.4910	0.047	4	109.4704	0.001	10	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:1:1:1:	3:3:4:	4:	C[5a]-3:H-1:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3)	H(CC[5a]HH)	C(C[5a]C[5a]N[5a])(H)3	C[5a](N[5a]Si[4,4]N[5a])(C[5a]C[5a]H)(CH3){1|Si<5>,1|C<4>,3|N<3>}	H(CC[5a]HH)	109.4567	0.014	6	109.4704	0.001	10	109.6112	0.637	887	109.5692	0.646	8513	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:N-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(NN)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]O[5a])(NN)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	109.7010	0.014	2	109.7010	0.000	2	109.7010	0.000	2	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	110.2270	0.079	2	110.2270	0.006	2	110.4090	0.046	4	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CHHO){1|H<1>,1|N<2>}	H(CC[5a]HO)	110.5910	0.008	2	110.5910	0.000	2	110.4090	0.046	4	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.8307	0.548	19	109.8307	0.301	19	109.6468	0.777	39	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	110.3583	0.205	6	110.2180	0.063	10	109.6468	0.777	39	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]O[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHO){1|S<2>}	H(CC[5a]HO)	110.0075	0.140	4	110.2180	0.063	10	109.6468	0.777	39	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	108.1145	1.051	6	108.1145	1.104	6	109.6468	0.777	39	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]O[5a])(OH)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.6440	0.117	4	109.6440	0.014	4	109.6468	0.777	39	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	110.2670	0.106	11	110.2670	0.011	11	110.0953	0.259	27	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CHHO){1|C<3>,1|N<2>}	H(CC[5a]HO)	110.4700	0.142	7	110.4700	0.020	7	110.0953	0.259	27	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|N<3>}	H(CC[5a]HO)	110.4825	0.019	2	110.1650	0.135	4	110.0953	0.259	27	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]S[5a])(OC[6a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|S<2>}	H(CC[5a]HO)	109.8475	0.006	2	110.1650	0.135	4	110.0953	0.259	27	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]S[5a])(OH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	108.9630	0.007	2	108.9630	0.000	2	110.0953	0.259	27	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|N<3>}	H(CC[5a]HO)	109.3740	0.007	2	109.2537	0.043	3	110.0953	0.259	27	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]S[5a])(ON)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CHHO){1|O<2>}	H(CC[5a]HO)	109.0130	0.000	1	109.2537	0.043	3	110.0953	0.259	27	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]N[5a]O[5a])(SC[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CHHS){1|C<3>}	H(CC[5a]HS)	108.7024	0.366	12	108.7024	0.134	12	108.7024	0.134	12	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(SC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS)	H(CC[5a]HS)	C(C[5a]N[5a]S[5a])(SC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHS){2|C<3>}	H(CC[5a]HS)	109.4785	0.786	4	109.4785	0.617	4	109.4785	0.617	4	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	2:2:4:	4:	C[5a]-3:Se-2:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(SeC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CSeHH)	H(CC[5a]SeH)	C(C[5a]N[5a]O[5a])(SeC[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CSeHH){1|C<3>}	H(CC[5a]SeH)	108.9465	0.032	2	108.9465	0.001	2	108.9465	0.001	2	109.6675	0.666	90	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.1630	0.000	1	109.1630	0.000	1	109.1630	0.000	1	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|H<1>}	H(CC[5a]CH)	109.4330	0.024	2	109.4330	0.001	2	109.4330	0.001	2	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:C-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[5])(H)2	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[5])(H)2	C[5a](N[5a]C[5a,6]H)(N[5a]C[5a,6])(CCHH){2|C<2>}	H(CC[5a]CH)	103.4735	0.190	2	103.4735	0.036	2	103.4735	0.036	2	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.9225	1.020	6	108.9225	1.041	6	108.8276	0.672	9	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NN)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NN)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHN){1|C<3>,1|N<3>}	H(CC[5a]HN)	108.6377	0.066	3	108.6377	0.004	3	108.8276	0.672	9	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.1974	0.681	8	109.1974	0.464	8	109.1974	0.464	8	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:N-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN){3|C<3>}	H(CC[5a]HN)	109.5095	0.013	2	109.5095	0.000	2	109.5095	0.000	2	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]O[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6]O[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(O[5a]N[5a])(CHHO){1|C<3>,1|O<2>,2|H<1>}	H(CC[5a]HO)	110.1005	0.341	4	110.1005	0.117	4	110.1005	0.117	4	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]S[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6]S[5a])(OH)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHO){1|C<4>,1|H<1>,1|O<2>}	H(CC[5a]HO)	109.5495	0.046	2	109.5495	0.002	2	109.5495	0.002	2	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OB[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OB[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	108.8467	0.188	7	108.8467	0.035	7	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHO){1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HO)	109.0485	0.055	4	109.0485	0.003	4	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.2430	0.023	2	110.0473	0.398	6	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	110.4495	0.127	4	110.0473	0.398	6	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.4260	0.439	5	109.6326	0.572	22	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	109.6934	0.827	17	109.6326	0.572	22	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|N<3>}	H(CC[5a]HO)	109.3752	3.850	4	109.3752	14.819	4	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	109.0985	0.317	6	109.0985	0.100	6	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	109.9025	0.334	15	109.9025	0.112	15	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CHHO){1|H<1>,2|C<3>}	H(CC[5a]HO)	109.3250	0.016	2	109.3250	0.000	2	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	110.2275	0.077	4	110.2275	0.006	4	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	110.0684	0.380	11	110.0140	0.556	42	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	109.9948	0.843	31	110.0140	0.556	42	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	110.4465	0.140	4	110.4465	0.020	4	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|H<1>}	H(CC[5a]HO)	109.8790	0.338	4	109.8790	0.114	4	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	109.2340	0.000	1	109.2340	0.000	1	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	112.7330	5.689	2	110.4067	5.916	9	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHO){1|N<3>}	H(CC[5a]HO)	109.7420	0.417	7	110.4067	5.916	9	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CHHO){2|H<1>}	H(CC[5a]HO)	109.5475	0.019	2	109.5475	0.000	2	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.2260	0.422	16	109.0462	0.376	23	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	108.6353	0.807	7	109.0462	0.376	23	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.2032	0.184	4	109.2032	0.034	4	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	109.2715	0.042	2	109.2715	0.002	2	109.6759	1.089	161	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHO){1|C<3>,1|N<3>}	H(CC[5a]HO)	109.9552	0.356	6	109.9552	0.126	6	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	108.9010	0.000	1	108.9010	0.000	1	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	H(CC[5a]HO)	108.8700	0.021	2	108.8700	0.000	2	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	110.5865	0.149	10	110.5865	0.022	10	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	110.5905	0.023	2	110.5905	0.001	2	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	109.8600	0.000	1	109.8600	0.000	1	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){2|H<1>}	H(CC[5a]HO)	109.8845	0.023	2	109.8845	0.001	2	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	110.2638	0.064	4	110.1986	0.021	7	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	110.1117	0.191	3	110.1986	0.021	7	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CHHO){2|C<3>}	H(CC[5a]HO)	109.6306	0.255	5	109.6306	0.065	5	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<3>,1|H<1>}	H(CC[5a]HO)	109.2668	0.651	11	109.1406	0.400	14	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	H(CC[5a]HO)	108.9780	0.000	1	109.1406	0.400	14	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHO){2|H<1>}	H(CC[5a]HO)	108.5275	0.011	2	109.1406	0.400	14	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.0593	0.153	4	109.0593	0.024	4	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(OH)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	108.8192	0.503	6	108.8192	0.253	6	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(ON)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]O[5a])(ON)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHO){1|C<3>}	H(CC[5a]HO)	109.0718	0.129	6	109.0718	0.017	6	109.6082	0.524	66	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	H(CC[5a]HO)	109.0320	0.031	2	109.0320	0.001	2	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){2|C<4>}	H(CC[5a]HO)	110.0545	0.069	2	110.0545	0.005	2	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	H(CC[5a]HO)	110.2595	0.052	2	110.2595	0.003	2	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OC[6a])(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHO){1|O<1>}	H(CC[5a]HO)	109.2920	0.739	20	109.2920	0.546	20	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CHHO){2|C<4>,3|H<1>}	H(CC[5a]HO)	109.2363	0.022	3	109.2363	0.000	3	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|C<4>}	H(CC[5a]HO)	108.9468	0.034	4	109.1261	0.108	11	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<3>,1|H<1>}	H(CC[5a]HO)	108.7945	0.011	2	109.1261	0.108	11	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHO){1|C<4>,1|H<1>}	H(CC[5a]HO)	109.4022	0.293	5	109.1261	0.108	11	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]S[5a])(ON)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHO){1|Cl<1>}	H(CC[5a]HO)	109.0637	0.019	3	109.0637	0.000	3	109.2981	0.360	43	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,5a]N[5a])(OC[6a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a,5a]N[5a])(OC[6a])(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	H(CC[5a]HO)	110.1730	0.020	2	110.1730	0.000	2	110.1730	0.000	2	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(OC[6a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a,6]N[5a])(OC[6a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHO){1|C<3>,1|S<2>}	H(CC[5a]HO)	109.7129	0.626	7	109.7129	0.392	7	109.7129	0.392	7	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	109.3113	0.400	12	109.3113	0.160	12	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[5])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[5])(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	109.7710	0.000	1	109.7710	0.000	1	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	110.2646	0.180	9	110.2646	0.032	9	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHO){2|H<1>}	H(CC[5a]HO)	109.3809	0.767	19	109.3809	0.589	19	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CHHO){1|S<2>}	H(CC[5a]HO)	110.5660	0.037	2	110.5660	0.001	2	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO){1|S<2>,2|C<3>}	H(CC[5a]HO)	109.9700	0.696	7	109.9700	0.363	9	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CHHO){3|C<3>}	H(CC[5a]HO)	109.9700	0.020	2	109.9700	0.363	9	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OC[6a])(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	110.4412	0.048	4	110.4412	0.002	4	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	108.6690	1.629	2	108.6690	2.654	2	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	109.4147	1.741	4	109.4147	3.030	4	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHO){1|C<4>}	H(CC[5a]HO)	109.2250	0.084	6	109.2250	0.007	6	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO){1|N<3>}	H(CC[5a]HO)	109.5340	0.006	2	109.5340	0.000	2	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(ON)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CHHO){1|N<3>}	H(CC[5a]HO)	109.4750	0.024	2	109.4750	0.001	2	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(ON[6])(H)2	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(ON[6])(H)2	C[5a](N[5a]C[5a,6]C)(N[5a]C[5a,6])(CHHO){2|C<3>}	H(CC[5a]HO)	110.0890	0.132	4	110.0890	0.018	4	109.6510	0.570	76	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS){1|N<2>}	H(CC[5a]HS)	108.8645	0.137	4	108.8645	0.019	4	109.3163	0.502	6	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHS){1|C<4>}	H(CC[5a]HS)	110.2200	0.048	2	110.2200	0.002	2	109.3163	0.502	6	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]O[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	H(CC[5a]HS)	109.4087	0.840	4	109.4087	0.706	4	109.1460	0.589	6	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]O[5a])(SC[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS){2|H<1>}	H(CC[5a]HS)	108.6205	0.016	2	108.6205	0.000	2	109.1460	0.589	6	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]S[5a])(SC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	H(CC[5a]HS)	108.5380	0.140	4	108.5380	0.020	4	108.9485	0.403	8	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SC[6])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]S[5a])(SC[6])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CHHS){1|Cl<1>}	H(CC[5a]HS)	108.7660	0.051	2	108.7660	0.003	2	108.9485	0.403	8	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SZn)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]S[5a])(SZn)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHS){2|H<1>}	H(CC[5a]HS)	109.9520	0.048	2	109.9520	0.002	2	108.9485	0.403	8	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:S-2:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(SC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS)	H(CC[5a]HS)	C(C[5a]N[5a]2)(SC[6a])(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHS){2|C<3>}	H(CC[5a]HS)	109.5310	0.061	2	109.5310	0.004	2	109.5310	0.004	2	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:Se-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SeC[6a])(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH)	H(CC[5a]SeH)	C(C[5a]C[5a]N[5a])(SeC[6a])(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH){1|C<3>,1|N<2>}	H(CC[5a]SeH)	108.9850	0.058	2	108.9850	0.003	2	108.9748	0.006	6	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:2:4:	4:	C[5a]-3:Se-2:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SeSe)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH)	H(CC[5a]SeH)	C(C[5a]C[5a]N[5a])(SeSe)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CSeHH){1|C<3>,1|N<2>}	H(CC[5a]SeH)	108.9698	0.090	4	108.9698	0.008	4	108.9748	0.006	6	109.5288	0.922	413	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Br<1>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.0880	0.065	2	109.1737	0.060	16	109.1737	0.060	16	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.1810	0.011	2	109.1737	0.060	16	109.1737	0.060	16	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.3948	0.111	4	109.1737	0.060	16	109.1737	0.060	16	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]CH)	108.7450	0.057	2	109.1737	0.060	16	109.1737	0.060	16	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.1955	0.235	6	109.1737	0.060	16	109.1737	0.060	16	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CN)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CN)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]C[6a]O[5a])(CCHH){5|C<3>}	H(CC[5a]CH)	108.6220	0.024	2	108.6220	0.001	2	108.6220	0.001	2	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){2|H<1>,2|N<2>}	H(CC[5a]CH)	109.0850	0.000	1	109.0850	0.000	1	109.1350	0.004	5	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:C-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CN)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	H(CC[5a]CH)	109.1475	0.065	4	109.1475	0.004	4	109.1350	0.004	5	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:N-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(NC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a,6a]C[5a])(NC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){1|H<1>,1|S<2>,2|C<3>}	H(CC[5a]HN)	109.1380	0.029	4	109.1380	0.001	4	109.1380	0.001	4	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:N-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NN)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NN)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	109.0830	0.044	2	109.0830	0.002	2	109.0830	0.002	2	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:N-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CHHN){1|C<4>,2|C<3>}	H(CC[5a]HN)	109.8260	0.011	2	109.8260	0.000	2	109.8260	0.000	2	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(OC)(H)2	C[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]N[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6]C[5a])(OC)(H)2	C[5a](C[5a,6]C[5a,6]C[3,6])(C[5a]N[5a]H)(CHHO){1|C<3>,1|H<1>,3|C<4>}	H(CC[5a]HO)	109.7440	0.004	2	109.7440	0.000	2	109.7440	0.000	2	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]2)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6a]2)(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CHHO){2|H<1>,4|C<3>}	H(CC[5a]HO)	108.7405	0.043	2	108.7405	0.002	2	108.7405	0.002	2	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]HO)	109.8020	0.000	1	109.8020	0.000	1	109.0248	0.077	13	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6a]C[5a])(OC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CHHO){1|H<1>,4|C<3>}	H(CC[5a]HO)	108.8635	0.004	4	108.8635	0.000	4	109.0248	0.077	13	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHO){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]HO)	109.0515	0.016	2	109.0515	0.000	2	109.0248	0.077	13	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a,6a]C[5a])(OH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHO){2|C<3>,2|H<1>}	H(CC[5a]HO)	108.9938	0.205	6	108.9938	0.042	6	109.0248	0.077	13	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO){1|C<4>}	H(CC[5a]HO)	109.5415	0.366	6	109.5415	0.134	6	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CHHO){1|C<4>,1|N<3>,2|C<3>}	H(CC[5a]HO)	108.9295	0.037	2	108.9295	0.001	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]S[5a]H)(CHHO){1|H<1>,2|C<3>}	H(CC[5a]HO)	109.9754	0.128	20	109.9754	0.016	20	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CHHO){2|H<1>}	H(CC[5a]HO)	111.7215	0.080	2	111.7215	0.006	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CHHO){1|C<4>}	H(CC[5a]HO)	109.7920	0.030	2	109.7920	0.001	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHO){1|C<3>,1|H<1>,1|S<2>}	H(CC[5a]HO)	109.1301	2.234	8	109.1301	4.991	8	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO){1|C<4>,2|C<3>}	H(CC[5a]HO)	111.1275	0.940	2	111.1275	0.883	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC)(H)2	C[5a](C[5a]S[5a]Cl)(C[5a]C[5a]H)(CHHO){1|H<1>}	H(CC[5a]HO)	110.1310	0.203	4	110.1310	0.041	4	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC[6])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC[6])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CHHO){1|C<4>}	H(CC[5a]HO)	109.3410	0.021	2	109.3410	0.000	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]H)(CHHO)	H(CC[5a]HO)	109.6155	0.009	2	109.6155	0.000	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OH)(H)2	C[5a](C[5a]N[5a]C)2(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OH)(H)2	C[5a](C[5a]N[5a]C)2(CHHO){1|H<1>}	H(CC[5a]HO)	109.3395	0.022	2	109.3395	0.000	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(OSi)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]2)(OSi)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHO){1|C<4>,2|C<3>}	H(CC[5a]HO)	109.8235	0.006	2	109.8235	0.000	2	109.8093	1.044	54	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	H(CC[5a]HO)	109.3790	0.014	2	109.3790	0.000	2	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	H(CC[5a]HO)	110.1455	0.067	4	110.1455	0.004	4	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CHHO){4|C<3>}	H(CC[5a]HO)	108.1105	0.551	4	108.1105	0.303	4	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHO){2|C<3>}	H(CC[5a]HO)	110.3440	0.059	4	110.3440	0.004	4	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHO){1|C<4>,1|H<1>}	H(CC[5a]HO)	108.8747	0.033	3	108.8747	0.001	3	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CHHO){1|O<2>}	H(CC[5a]HO)	108.8585	1.115	2	108.8585	1.243	2	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	108.9210	0.000	1	108.9210	0.000	1	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CHHO){1|H<1>}	H(CC[5a]HO)	109.9140	0.000	1	109.9140	0.000	1	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	110.4865	0.077	4	110.4865	0.006	4	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	108.9522	0.074	4	108.9522	0.006	4	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	109.7140	0.065	3	109.7140	0.004	3	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC[6a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	110.3335	0.113	4	110.3335	0.013	4	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CHHO){1|C<3>}	H(CC[5a]HO)	108.8855	0.018	2	108.8855	0.000	2	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	110.0155	0.367	2	110.0155	0.135	2	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OH)(H)2	C[5a](C[5a]N[5a]Cl)(N[5a]C[5a]C)(CHHO){1|C<4>}	H(CC[5a]HO)	108.7980	0.025	2	108.7980	0.001	2	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OSi)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OSi)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]S)(CHHO){2|H<1>}	H(CC[5a]HO)	108.9230	0.014	2	108.9230	0.000	2	109.4957	0.654	44	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(OC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a,6a]C[5a])(OC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHO){1|H<1>,4|C<3>}	H(CC[5a]HO)	109.1840	2.411	2	109.1840	5.814	2	109.1840	5.814	2	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CHHO){2|C<3>,2|N<2>}	H(CC[5a]HO)	110.5515	0.019	2	110.5515	0.000	2	110.4134	0.090	8	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CHHO){2|C<3>,2|N<2>}	H(CC[5a]HO)	110.7995	0.005	2	110.7995	0.000	2	110.4134	0.090	8	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHO){4|C<3>}	H(CC[5a]HO)	110.2235	0.005	2	110.2235	0.000	2	110.4134	0.090	8	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:O-2:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OC)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CHHO){2|C<3>}	H(CC[5a]HO)	110.0790	0.011	2	110.0790	0.000	2	110.4134	0.090	8	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(SC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]2)(SC)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]O[5a]C)(CHHS){1|N<3>,2|C<3>}	H(CC[5a]HS)	108.5325	0.026	2	108.5325	0.001	2	109.3579	0.592	7	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CHHS){1|H<1>}	H(CC[5a]HS)	110.1520	0.115	3	110.1520	0.013	3	109.3579	0.592	7	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]N[5a]C)2(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]2)(SC[6a])(H)2	C[5a](C[5a]N[5a]C)2(CHHS){1|H<1>}	H(CC[5a]HS)	108.9920	0.006	2	108.9920	0.000	2	109.3579	0.592	7	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[5a])(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	H(CC[5a]HS)	109.4375	0.025	2	109.4375	0.001	2	109.3737	0.029	10	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CHHS){2|C<3>}	H(CC[5a]HS)	109.3280	0.212	6	109.3280	0.045	6	109.3737	0.029	10	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:1:1:	3:3:4:	4:	C[5a]-3:S-2:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	H(CC[5a]HS)	109.4470	0.031	2	109.4470	0.001	2	109.3737	0.029	10	109.5190	0.680	173	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:4:1:	3:2:4:	4:	C[5a]-3:O-2:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(OC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	109.1160	0.000	1	109.1160	0.000	1	108.5360	0.673	2	108.3468	0.901	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:4:1:	3:2:4:	4:	C[5a]-3:O-2:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(OGe[6])(CF3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	107.9560	0.000	1	107.9560	0.000	1	108.5360	0.673	2	108.3468	0.901	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:4:1:	3:2:4:	4:	C[5a]-3:S-2:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS)	H(CC[5a]CS)	C(C[5a]C[5a]O[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHS){2|H<1>}	H(CC[5a]CS)	107.1860	0.000	1	107.1860	0.000	1	107.1860	0.000	1	108.3468	0.901	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:2:4:1:	3:2:4:	4:	C[5a]-3:S-2:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	H(CC[5a]CS)	C(C[5a]C[5a]S[5a])(SC[6a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	H(CC[5a]CS)	109.1290	0.000	1	109.1290	0.000	1	109.1290	0.000	1	108.3468	0.901	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[6a]O)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[6a]O)(H)2	C[5a](N[5a]C[5a,6a])(N[5a]N[5a,6a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	108.9275	0.447	4	108.9275	0.200	4	108.9275	0.200	4	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]O[5a])(CNO)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.8295	0.009	2	109.8295	0.000	2	109.8295	0.000	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CC[6a]O)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	106.6165	3.557	2	106.6165	12.655	2	106.6165	12.655	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|N<2>}	H(CC[5a]2H)	108.9900	0.611	14	108.9427	0.366	16	108.8730	0.539	22	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|N<3>}	H(CC[5a]2H)	108.6115	0.622	2	108.9427	0.366	16	108.8730	0.539	22	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[5a]HH){1|C<3>}	H(CC[5a]2H)	109.2922	0.027	4	108.6870	1.112	6	108.8730	0.539	22	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[5a]HH){1|N<2>}	H(CC[5a]2H)	107.4765	1.077	2	108.6870	1.112	6	108.8730	0.539	22	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])2(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]O[5a])2(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	H(CC[5a]2H)	109.4820	0.011	2	109.4820	0.000	2	109.4820	0.000	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[5a]HH){1|C<3>,1|N<2>}	H(CC[5a]2H)	107.8285	0.089	4	107.8285	0.008	4	108.4749	0.619	8	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[5a]HH){1|N<3>}	H(CC[5a]2H)	108.6295	0.015	2	108.6295	0.000	2	108.4749	0.619	8	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[5a]HH){1|C<3>,1|H<1>}	H(CC[5a]2H)	109.6130	0.027	2	109.6130	0.001	2	108.4749	0.619	8	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|N<3>}	H(CC[5a]C[6a]H)	109.0725	0.089	4	109.0725	0.008	4	108.7581	0.212	7	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])2(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])2(CC[6a]HH){1|C<4>}	H(CC[5a]C[6a]H)	108.1620	0.368	2	108.3390	0.162	3	108.7581	0.212	7	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])2(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])2(CC[6a]HH){1|Ru<8>}	H(CC[5a]C[6a]H)	108.6930	0.000	1	108.3390	0.162	3	108.7581	0.212	7	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]HH){1|C<4>,1|S<2>}	H(CC[5a]C[6a]H)	105.0110	2.828	2	105.0110	8.000	2	107.0210	8.054	4	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CC[6a]HH){1|S<1>}	H(CC[5a]C[6a]H)	109.0310	0.018	2	109.0310	0.000	2	107.0210	8.054	4	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	109.6030	0.006	2	109.6030	0.000	2	108.9493	0.262	8	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	H(CC[5a]C[6a]H)	108.5023	0.146	4	108.5023	0.021	4	108.9493	0.262	8	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<3>}	H(CC[5a]C[6a]H)	109.1895	0.035	2	109.1895	0.001	2	108.9493	0.262	8	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(NOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]O[5a])(NOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	109.4720	0.016	2	109.4720	0.000	2	109.4720	0.000	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.5644	0.124	5	109.5644	0.015	5	109.3526	0.157	13	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]S[5a])(NCC)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.8872	0.412	4	108.8872	0.170	4	109.3526	0.157	13	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(NCH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]S[5a])(NCH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.5532	0.150	4	109.5532	0.022	4	109.3526	0.157	13	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]N[5a]2)(N[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN[5a]HH){1|H<1>,1|N<2>}	H(CC[5a]N[5a]H)	109.4110	0.011	2	109.4110	0.000	2	109.4110	0.000	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]N[5a]O[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CN[5a]HH){1|S<2>}	H(CC[5a]N[5a]H)	109.6455	0.078	2	109.6455	0.006	2	109.6455	0.006	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]N[5a]S[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH){1|S<2>}	H(CC[5a]N[5a]H)	109.1715	0.145	4	109.1715	0.021	4	109.1715	0.021	4	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN[6]HH){1|C<3>}	H(CC[5a]N[6]H)	109.0415	0.069	2	109.0415	0.005	2	109.0415	0.005	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(N[6a]C[6a]N[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]N[5a]O[5a])(N[6a]C[6a]N[6a])(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CN[6a]HH){1|C<3>}	H(CC[5a]N[6a]H)	108.9640	0.052	2	108.9640	0.003	2	108.9640	0.003	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(N[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]N[5a]S[5a])(N[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CN[6a]HH){2|C<3>}	H(CC[5a]N[6a]H)	109.0380	0.023	2	109.0380	0.001	2	109.0380	0.001	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CN[5a]HH){1|H<1>,1|N<2>}	H(CC[5a]N[5a]H)	108.5410	0.178	4	108.5410	0.032	4	108.5410	0.032	4	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(N[5a]C[5a,6a]N[5a])(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]N[5a])(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CN[5a]HH){1|C<3>}	H(CC[5a]N[5a]H)	109.3070	0.008	2	109.3070	0.000	2	109.3070	0.000	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]C[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CN[5a]HH){1|N<3>}	H(CC[5a]N[5a]H)	109.1430	0.035	2	109.1430	0.001	2	109.1430	0.001	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	2:2:4:	4:	N[6]-3:C[5a]-3:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(N[6]C[6]S[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(N[6]C[6]S[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a])(N[5a]O[5a])(CN[6]HH){1|C<4>}	H(CC[5a]N[6]H)	109.5630	0.030	2	109.5630	0.001	2	109.5630	0.001	2	108.8894	0.969	98	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]N[5a])(CCH)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a])(CCHH){1|C<4>,1|O<2>,3|C<3>}	H(CC[5a]CH)	108.2250	0.018	2	108.2250	0.000	2	108.2250	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]S[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(S[5a]C[5a])(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	106.7340	0.004	2	106.7340	0.000	2	106.7340	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CCHH){3|C<3>}	H(CC[5a]CH)	109.0150	0.081	2	109.0150	0.006	2	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	110.1560	1.345	6	110.1560	1.808	6	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.8310	0.006	2	109.8310	0.000	2	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<3>}	H(CC[5a]CH)	111.0460	0.653	2	111.0460	0.427	2	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH){1|N<3>}	H(CC[5a]CH)	109.5703	1.404	3	109.5703	1.971	3	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.8410	0.000	1	108.8410	0.000	1	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|N<2>}	H(CC[5a]CH)	109.5115	2.738	4	109.5115	7.497	4	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]S[5a]P)(N[5a]C[5a])(CCHH){1|N<3>}	H(CC[5a]CH)	108.8325	0.019	4	108.8325	0.000	4	109.6520	1.984	24	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.5240	0.024	2	108.5240	0.001	2	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCC)(H)2	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(CC[5a]CH)	109.0555	0.012	2	109.0555	0.000	2	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCH)(H)2	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCH)(H)2	C[5a](C[5a]C[5a,5a]H)(O[5a]C[5a,5a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	109.2205	0.004	2	109.2205	0.000	2	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.4230	0.000	1	108.4230	0.000	1	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	109.4135	0.015	2	109.4135	0.000	2	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.0930	0.349	4	109.0930	0.122	4	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	H(CC[5a]CH)	108.4650	0.041	4	108.4650	0.002	4	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.7576	0.326	92	108.7576	0.106	92	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(O[5a]C[5a])(CCHH){1|S<4>,3|C<3>}	H(CC[5a]CH)	108.5430	0.000	1	108.5430	0.000	1	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	108.6975	0.008	2	108.6975	0.000	2	108.7743	0.113	112	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	109.4690	0.016	2	109.4690	0.000	2	108.8865	0.093	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	109.1780	0.035	2	109.1780	0.001	2	108.8865	0.093	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.6635	0.054	2	108.6635	0.003	2	108.8865	0.093	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	108.6608	0.129	5	108.7444	0.042	13	108.8865	0.093	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.7966	0.232	8	108.7444	0.042	13	108.8865	0.093	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(COO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	109.1595	0.043	2	109.1595	0.002	2	108.8865	0.093	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.3765	0.005	2	109.3765	0.000	2	109.1060	0.098	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]N[5a])(CC[6a]O)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]CH)	108.8355	0.019	2	108.8355	0.000	2	109.1060	0.098	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCC)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){3|C<3>}	H(CC[5a]CH)	109.4123	0.188	4	109.4123	0.035	4	109.2056	0.134	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	H(CC[5a]CH)	109.1625	0.005	2	109.1625	0.000	2	109.2056	0.134	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CNO)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	109.7155	0.112	2	109.7155	0.013	2	109.2056	0.134	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.2790	0.010	2	109.2790	0.000	2	109.2056	0.134	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(COO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	108.7288	0.057	4	108.7288	0.003	4	109.2056	0.134	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6]N[5])(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]N[5a])(C[5]C[5,6]N[5])(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[5]HH){1|H<1>,3|C<3>}	H(CC[5a]C[5]H)	108.5645	0.015	2	108.5645	0.000	2	108.5645	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[5]N[5]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]N[5a]2)(C[5]N[5]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5]HH){2|C<3>}	H(CC[5a]C[5]H)	108.4370	0.044	2	108.4370	0.002	2	108.4370	0.002	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]S[5a])2(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6]S[5a])2(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]HH){1|Br<1>,1|C<4>,1|O<2>}	H(CC[5a]2H)	108.1497	0.045	3	108.1497	0.002	3	108.1497	0.002	3	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]N[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CC[5a]HH){1|H<1>,2|C<3>}	H(CC[5a]2H)	107.8008	0.067	4	107.8008	0.004	4	107.8008	0.004	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[5a]HH){1|C<4>}	H(CC[5a]2H)	108.9844	1.143	5	108.9844	1.307	5	108.9844	1.307	5	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[5a]HH){1|H<1>,1|N<2>}	H(CC[5a]2H)	105.0157	0.172	4	105.0157	0.030	4	108.1976	2.587	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH){2|H<1>}	H(CC[5a]2H)	108.9668	0.317	16	108.9668	0.100	16	108.1976	2.587	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5a]HH){2|H<1>}	H(CC[5a]2H)	108.6190	0.000	1	108.6190	0.000	1	108.1976	2.587	21	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	H(CC[5a]2H)	109.0787	1.721	4	109.0787	2.960	4	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	H(CC[5a]2H)	108.9250	0.000	1	108.9250	0.000	1	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|O<1>}	H(CC[5a]2H)	108.7945	0.013	2	108.7945	0.000	2	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|O<1>}	H(CC[5a]2H)	109.1473	0.535	3	109.1473	0.287	3	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH){1|C<4>,1|O<1>,2|C<3>}	H(CC[5a]2H)	109.0395	0.072	6	109.0171	0.021	10	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CC[5a]HH){1|H<1>,1|O<1>,2|C<3>}	H(CC[5a]2H)	108.9835	0.228	4	109.0171	0.021	10	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){2|C<3>}	H(CC[5a]2H)	108.7422	0.256	40	108.7422	0.065	40	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[5a]HH){1|N<3>}	H(CC[5a]2H)	109.1242	0.310	4	109.1242	0.096	4	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]N[5a]Co)(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]2)2(H)2	C[5a](N[5a]N[5a]Co)(N[5a]N[5a])(CC[5a]HH)	H(CC[5a]2H)	109.1599	0.194	10	109.1599	0.038	10	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]N[5a]S[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[5a]HH){1|C<3>,1|N<2>}	H(CC[5a]2H)	109.5780	0.030	2	109.5780	0.001	2	108.9129	0.214	76	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]O[5a])(C[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH){2|H<1>}	H(CC[5a]C[6]H)	108.8800	0.010	2	108.8800	0.000	2	108.8800	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CC[6a]HH){1|N<2>,3|C<3>}	H(CC[5a]C[6a]H)	108.8460	0.010	2	108.8460	0.000	2	108.8460	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a,6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	H(CC[5a]C[6a]H)	107.0700	2.151	2	107.0700	4.627	2	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]HH){1|B<4>,1|C<4>}	H(CC[5a]C[6a]H)	108.4967	0.170	6	108.4967	0.029	6	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HH){1|C<3>}	H(CC[5a]C[6a]H)	108.5275	0.025	2	108.5275	0.001	2	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HH){1|C<4>,1|N<3>,2|C<3>}	H(CC[5a]C[6a]H)	109.0230	0.011	2	109.0230	0.000	2	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	H(CC[5a]C[6a]H)	108.4295	0.021	2	108.4295	0.000	2	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<3>}	H(CC[5a]C[6a]H)	108.9710	0.139	3	108.9133	0.017	6	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	H(CC[5a]C[6a]H)	108.8557	0.112	3	108.9133	0.017	6	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]O)(N[5a]N[5a])(CC[6a]HH){1|H<1>}	H(CC[5a]C[6a]H)	108.9490	0.031	2	108.9490	0.001	2	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]O[5a]N)(N[5a]C[5a])(CC[6a]HH){1|C<3>}	H(CC[5a]C[6a]H)	108.7730	0.006	2	108.7730	0.000	2	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CC[6a]HH){1|N<3>}	H(CC[5a]C[6a]H)	108.8005	0.021	2	108.8005	0.000	2	108.6002	0.440	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CC[6a]HH){4|C<3>}	H(CC[5a]C[6a]H)	108.3710	0.178	3	108.3710	0.032	3	108.7494	0.256	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	109.5983	0.139	3	109.5983	0.019	3	108.7494	0.256	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.0065	0.026	2	108.0065	0.001	2	108.7494	0.256	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]HH){1|C<3>,1|C<4>}	H(CC[5a]C[6a]H)	108.8090	0.027	2	108.8090	0.001	2	108.7494	0.256	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH){1|C<3>,1|H<1>}	H(CC[5a]C[6a]H)	108.7085	0.036	2	108.7418	0.006	6	108.7494	0.256	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>}	H(CC[5a]C[6a]H)	108.6825	0.029	2	108.7418	0.006	6	108.7494	0.256	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.8345	0.028	2	108.7418	0.006	6	108.7494	0.256	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CC[6a]HH){1|C<3>,1|N<2>}	H(CC[5a]C[6a]H)	108.7920	0.014	2	108.7920	0.000	2	108.7782	0.086	19	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]Br)(S[5a]C[5a])(CC[6a]HH){1|C<4>,1|H<1>}	H(CC[5a]C[6a]H)	108.9240	0.064	2	108.9240	0.004	2	108.7782	0.086	19	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<2>,2|C<3>}	H(CC[5a]C[6a]H)	108.8570	0.040	2	108.6045	0.086	4	108.7782	0.086	19	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CC[6a]HH){1|N<3>,2|C<3>}	H(CC[5a]C[6a]H)	108.3520	0.023	2	108.6045	0.086	4	108.7782	0.086	19	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<2>}	H(CC[5a]C[6a]H)	109.0982	0.067	5	108.8123	0.110	11	108.7782	0.086	19	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6a]HH){1|N<3>}	H(CC[5a]C[6a]H)	108.5740	0.259	6	108.8123	0.110	11	108.7782	0.086	19	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	109.2030	0.024	2	109.2030	0.001	2	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	109.1334	0.208	10	109.1334	0.043	10	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HH){1|C<3>,1|C<4>}	H(CC[5a]C[6a]H)	108.9575	0.006	2	108.9575	0.000	2	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.8360	0.014	2	108.7345	0.014	4	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CC[6a]HH){1|S<2>,2|C<3>}	H(CC[5a]C[6a]H)	108.6330	0.011	2	108.7345	0.014	4	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|O<1>}	H(CC[5a]C[6a]H)	109.0145	0.012	2	109.0499	0.065	18	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|C<4>}	H(CC[5a]C[6a]H)	109.2362	0.137	4	109.0499	0.065	18	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CC[6a]HH){1|H<1>,1|O<1>}	H(CC[5a]C[6a]H)	108.9937	0.280	12	109.0499	0.065	18	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HH){1|H<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.9532	0.102	4	108.9532	0.010	4	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	108.5655	0.021	2	108.5655	0.000	2	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	108.5184	0.127	12	108.5184	0.016	12	108.9011	0.094	54	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a,6]S[5a])(NCC)(H)2	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CHHN){1|C<4>,1|I<1>,1|O<2>}	H(CC[5a]HN)	108.7703	0.732	3	108.7703	0.536	3	108.7703	0.536	3	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]N[5a])(CHHN){1|C<2>,1|C<4>,2|C<3>}	H(CC[5a]HN)	108.5295	0.005	2	108.5295	0.000	2	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CHHN){1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]HN)	108.7201	0.459	7	108.7201	0.210	7	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.6505	0.721	4	108.6505	0.520	4	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	109.0630	0.021	2	108.8472	0.265	10	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	108.7933	0.569	8	108.8472	0.265	10	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	109.2283	0.172	4	109.2236	0.055	20	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	109.2225	0.253	16	109.2236	0.055	20	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[5]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[5]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	109.5445	0.011	2	109.5445	0.000	2	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[5a]C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	108.7447	0.244	3	108.7447	0.059	3	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CHHN){2|C<4>}	H(CC[5a]HN)	108.9433	0.349	4	108.9433	0.121	4	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	108.6595	0.006	2	108.6595	0.000	2	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	109.0565	0.029	2	109.0565	0.001	2	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	108.9750	0.000	1	108.9750	0.000	1	108.9675	0.186	57	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.8890	0.000	1	108.7592	0.094	19	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.7520	0.314	18	108.7592	0.094	19	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	108.9895	0.026	2	108.9895	0.001	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.1069	1.806	30	109.1069	3.262	30	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	108.5005	0.026	2	108.5005	0.001	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	109.3045	0.032	4	109.3045	0.001	4	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[5]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.1815	0.043	2	108.1815	0.002	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[5a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.2535	0.063	2	108.2535	0.004	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[6]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.0905	0.023	2	109.0905	0.001	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	110.8198	2.568	6	110.8198	6.594	6	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|H<1>,1|N<3>}	H(CC[5a]HN)	108.8580	0.000	2	108.8580	0.000	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.2607	1.641	42	109.2607	2.693	42	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	109.0670	0.100	2	109.0670	0.010	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCoC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCoC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.6017	0.507	6	108.6017	0.257	6	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NFeC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NFeC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.7392	0.672	10	108.7392	0.452	10	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.4303	0.229	4	108.4303	0.052	4	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NHP)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NHP)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.4010	0.074	2	109.4010	0.005	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NPdC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NPdC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.1905	0.023	2	109.1905	0.001	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NZnC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NZnC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.3985	0.042	2	109.3985	0.002	2	109.0872	1.967	141	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|Br<1>,1|H<1>}	H(CC[5a]HN)	108.2085	0.088	2	108.8470	0.681	10	108.9210	0.235	46	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.0066	0.853	8	108.8470	0.681	10	108.9210	0.235	46	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCC)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.8072	0.209	6	108.8072	0.044	6	108.9210	0.235	46	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.8872	0.295	21	108.8872	0.087	21	108.9210	0.235	46	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCS)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCS)(H)2	C[5a](C[5a]C[5a]O)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.7115	0.102	4	108.7115	0.010	4	108.9210	0.235	46	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NC[6]H)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.4123	0.379	3	109.4123	0.144	3	108.9210	0.235	46	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NPdC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NPdC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.6685	0.011	2	109.6685	0.000	2	108.9210	0.235	46	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a,6]N[5a])(NC[6a]H)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CHHN){1|C<3>,1|S<2>}	H(CC[5a]HN)	109.9310	0.011	2	109.9310	0.000	2	109.9310	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.6787	0.620	16	109.6787	0.385	16	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.2161	0.322	36	109.2161	0.104	36	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a,6a]P)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.6344	0.204	8	109.6344	0.041	8	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|H<1>,1|N<3>}	H(CC[5a]HN)	109.5168	0.310	4	109.5631	0.037	14	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.5817	0.143	10	109.5631	0.037	14	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCC)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	109.0630	0.184	2	109.0630	0.034	2	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){1|C<3>,1|N<2>}	H(CC[5a]HN)	108.9900	0.074	2	109.2078	0.075	11	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.2562	0.280	9	109.2078	0.075	11	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	H(CC[5a]HN)	109.6460	0.591	6	109.6460	0.349	6	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	109.6070	0.524	4	109.6070	0.275	4	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	109.0775	0.025	2	109.0775	0.001	2	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCN)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCN)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	109.0352	0.187	6	109.0352	0.035	6	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NC[6]C)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NC[6]C)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.0348	0.319	4	109.0348	0.102	4	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NC[6a]C)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NC[6a]C)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.0830	0.007	2	109.0830	0.000	2	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.8850	0.013	2	109.8850	0.000	2	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NC[6a]H)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CHHN){1|S<2>}	H(CC[5a]HN)	108.9895	0.083	2	108.9895	0.007	2	109.3716	0.183	115	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5,5]C[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5,5]C[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<3>}	H(CC[5a]N[5]H)	109.2560	0.099	2	109.2560	0.010	2	109.0353	0.114	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<3>}	H(CC[5a]N[5]H)	109.4785	0.156	4	109.2362	0.061	10	109.0353	0.114	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<4>}	H(CC[5a]N[5]H)	109.0747	0.127	6	109.2362	0.061	10	109.0353	0.114	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	109.3580	0.006	2	109.3580	0.000	2	109.0353	0.114	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CN[5]HH){1|C<3>}	H(CC[5a]N[5]H)	108.6625	0.009	2	108.6625	0.000	2	109.0353	0.114	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH){1|C<4>}	H(CC[5a]N[5]H)	108.6963	0.212	8	108.6963	0.045	8	109.0353	0.114	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CN[5]HH){1|Cl<1>}	H(CC[5a]N[5]H)	109.2170	0.011	2	109.2170	0.000	2	109.0353	0.114	26	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]O[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	109.0778	0.040	6	109.1354	0.007	10	109.1615	0.023	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]O[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH){2|H<1>}	H(CC[5a]N[5]H)	109.2218	0.048	4	109.1354	0.007	10	109.1615	0.023	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]HH){2|H<1>}	H(CC[5a]N[5]H)	108.9990	0.007	2	108.9990	0.000	2	109.1615	0.023	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]O[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5]HH){1|C<3>}	H(CC[5a]N[5]H)	109.4545	0.005	2	109.4545	0.000	2	109.1615	0.023	14	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[5]HH){2|H<1>}	H(CC[5a]N[5]H)	109.1515	0.028	2	109.1515	0.001	2	109.2068	0.019	6	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Br<1>}	H(CC[5a]N[5]H)	109.3765	0.016	2	109.2345	0.028	4	109.2068	0.019	6	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]S[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5]HH){1|Cl<1>}	H(CC[5a]N[5]H)	109.0925	0.062	2	109.2345	0.028	4	109.2068	0.019	6	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	H(CC[5a]N[5]H)	109.2702	0.428	6	109.2702	0.183	6	109.1801	0.243	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	H(CC[5a]N[5]H)	109.1685	0.059	6	109.1685	0.003	6	109.1801	0.243	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	109.3525	0.012	2	109.3525	0.000	2	109.1801	0.243	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]N[5a]2)(N[5]C[5]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	108.7725	1.505	2	108.7725	2.266	2	109.1801	0.243	16	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<4>}	H(CC[5a]N[5a]H)	111.3575	0.773	2	111.3575	0.597	2	109.3748	0.449	23	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<4>}	H(CC[5a]N[5a]H)	109.1536	0.178	17	109.1536	0.032	17	109.3748	0.449	23	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5a]N[5a]2)(H)2	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N[5a]N[5a]2)(H)2	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CN[5a]HH){1|C<3>}	H(CC[5a]N[5a]H)	109.3235	0.163	4	109.3235	0.026	4	109.3748	0.449	23	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]O[5a])(N[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5a]HH){2|H<1>}	H(CC[5a]N[5a]H)	108.9237	0.055	4	108.9237	0.003	4	108.9237	0.003	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]S[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH){1|Cl<1>}	H(CC[5a]N[5a]H)	109.2266	0.145	5	109.2266	0.021	5	109.2266	0.021	5	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]N[5a,6]N[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CN[5a]HH){1|C<3>,1|S<2>}	H(CC[5a]N[5a]H)	109.4535	0.036	2	109.4535	0.001	2	109.4535	0.001	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5a]C[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]N[5a]2)(N[5a]C[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]HH){2|C<3>}	H(CC[5a]N[5a]H)	111.0075	2.795	8	111.0075	7.812	8	110.9628	6.260	12	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]N[5a]2)(N[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	110.8735	2.170	4	110.8735	4.710	4	110.9628	6.260	12	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	H(CC[5a]N[6]H)	108.8810	0.181	3	108.8810	0.033	3	109.0691	0.045	7	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH){1|C<4>}	H(CC[5a]N[6]H)	109.2103	0.082	4	109.2103	0.007	4	109.0691	0.045	7	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[6]C[5,6]C[6])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]O[5a])(N[6]C[5,6]C[6])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH){2|H<1>}	H(CC[5a]N[6]H)	109.5600	0.000	1	109.5600	0.000	1	109.1014	0.069	5	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]HH){2|H<1>}	H(CC[5a]N[6]H)	108.9868	0.061	4	108.9868	0.004	4	109.1014	0.069	5	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){1|C<4>,1|H<1>}	H(CC[5a]N[6]H)	109.4005	0.016	2	109.3635	0.018	10	109.3602	0.452	20	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6]HH){2|H<1>}	H(CC[5a]N[6]H)	109.3542	0.149	8	109.3635	0.018	10	109.3602	0.452	20	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[6a]N[5a])(S[5a]C[5a])(CN[6]HH){3|C<3>}	H(CC[5a]N[6]H)	109.4090	0.000	1	109.4090	0.000	1	109.3602	0.452	20	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]S[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[6]HH){1|Cl<1>}	H(CC[5a]N[6]H)	109.3510	1.026	9	109.3510	1.052	9	109.3602	0.452	20	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[6]HH){1|H<1>,1|N<3>}	H(CC[5a]N[6]H)	109.4555	0.015	2	109.4555	0.000	2	108.7767	1.154	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6]HH){2|C<3>}	H(CC[5a]N[6]H)	109.9165	0.009	2	109.9165	0.000	2	108.7767	1.154	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]N[5a])(CN[6]HH){1|H<1>,1|O<1>}	H(CC[5a]N[6]H)	107.6200	0.038	2	107.6200	0.001	2	108.7767	1.154	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH){2|C<3>}	H(CC[5a]N[6]H)	108.1150	1.001	2	108.1150	1.003	2	108.7767	1.154	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]C[5a]N[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<3>}	H(CC[5a]N[6a]H)	109.5010	0.018	2	109.0824	0.073	8	109.0824	0.073	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]C[5a]N[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<4>}	H(CC[5a]N[6a]H)	108.9428	0.093	6	109.0824	0.073	8	109.0824	0.073	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]C[5a]O[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6a]HH){1|C<4>,1|H<1>}	H(CC[5a]N[6a]H)	109.2785	0.021	2	109.2785	0.000	2	109.2785	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CN[6a]HH){2|C<4>}	H(CC[5a]N[6a]H)	109.2530	0.035	2	109.2530	0.001	2	109.2225	0.002	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CN[6a]HH){2|H<1>}	H(CC[5a]N[6a]H)	109.1920	0.020	2	109.1920	0.000	2	109.2225	0.002	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]N[5a]2)(N[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CN[6a]HH){1|H<1>,1|O<1>}	H(CC[5a]N[6a]H)	109.4490	0.018	2	109.4490	0.000	2	109.6030	0.032	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(C[5a]N[5a]2)(N[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CN[6a]HH){2|C<3>}	H(CC[5a]N[6a]H)	109.7570	0.041	2	109.7570	0.002	2	109.6030	0.032	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:O-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(OCuC)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CHHO)	H(CC[5a]HO)	C(C[5a]N[5a]2)(OCuC)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CHHO){2|C<3>}	H(CC[5a]HO)	110.8827	0.126	7	110.8827	0.016	7	110.8827	0.016	7	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:S-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SCuC)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SCuC)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CHHS){1|C<3>}	H(CC[5a]HS)	108.9640	3.032	2	108.9640	9.193	2	108.9640	9.193	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[5a]-3:S-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SFe2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]O[5a])(SFe2)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHS){2|H<1>}	H(CC[5a]HS)	109.4382	0.482	4	109.4382	0.233	4	109.4382	0.233	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[6]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[6]C[6]N[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[6]C[6]N[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(CC[6]HH)	H(CC[5a]C[6]H)	108.8015	0.008	2	108.8015	0.000	2	108.8015	0.000	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	109.1370	0.348	2	109.1370	0.121	2	109.1370	0.121	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[5a]-3:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a,6]N[5a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a,6]N[5a])(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CC[6a]HH){1|C<3>,1|S<2>}	H(CC[5a]C[6a]H)	108.7830	0.000	1	108.7830	0.000	1	108.7830	0.000	1	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	C[6a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.5870	0.051	2	108.5870	0.003	2	108.5870	0.003	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5]C[5,6a]C[5])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CN[5]HH)	H(CC[5a]N[5]H)	C(N[5]C[5,6a]C[5])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	H(CC[5a]N[5]H)	109.8165	0.013	2	109.8165	0.000	2	109.7317	0.022	3	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5]C[5]N[5])(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	C(N[5]C[5]N[5])(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5]HH)	H(CC[5a]N[5]H)	109.5620	0.000	1	109.5620	0.000	1	109.7317	0.022	3	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6]N[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<3>}	H(CC[5a]N[5a]H)	109.8765	0.153	2	109.8765	0.024	2	109.5680	0.326	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<3>}	H(CC[5a]N[5a]H)	109.3135	0.022	2	109.4652	0.401	6	109.5680	0.326	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH){1|C<4>}	H(CC[5a]N[5a]H)	109.5410	0.804	4	109.4652	0.401	6	109.5680	0.326	8	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CN[5a]HH){1|C<3>}	H(CC[5a]N[5a]H)	109.2995	0.023	2	109.2995	0.001	2	109.2995	0.001	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]N[5a]H)(S[5a]C[5a])(CN[5a]HH){1|Cl<1>}	H(CC[5a]N[5a]H)	109.1895	0.033	2	109.1895	0.001	2	109.1895	0.001	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CN[5a]HH){1|S<2>,2|C<3>}	H(CC[5a]N[5a]H)	109.1565	0.071	2	109.1565	0.005	2	109.2722	0.081	6	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CN[5a]HH){1|S<2>}	H(CC[5a]N[5a]H)	109.0355	0.105	2	109.0355	0.011	2	109.2722	0.081	6	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a]N[5a])(C[5a]N[5a]2)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[5a]HH)	H(CC[5a]N[5a]H)	109.6245	0.022	2	109.6245	0.000	2	109.2722	0.081	6	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[6]-3:C[5a]-3:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[6]C[6,6a]C[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH)	H(CC[5a]N[6]H)	C(N[6]C[6,6a]C[6])(C[5a]N[5a]2)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[6]HH){2|C<3>}	H(CC[5a]N[6]H)	108.9435	0.045	2	108.9435	0.002	2	108.9435	0.002	2	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:2:4:	4:	N[6a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(N[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH)	H(CC[5a]N[6a]H)	C(N[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CN[6a]HH){1|C<4>}	H(CC[5a]N[6a]H)	110.3162	1.327	4	110.3162	1.762	4	110.3162	1.762	4	109.0596	0.774	988	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HH){2|H<1>}	H(CC[5a]C[5]H)	108.5020	0.000	1	108.5020	0.000	1	108.5020	0.000	1	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a,6])(CC[6a]O)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]CH)	108.8655	0.097	4	108.8655	0.009	4	108.8655	0.009	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCO)(H)2	C[5a](C[5a,6]C[6,6a]N[5a,6])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.7640	0.011	2	108.7640	0.000	2	108.8063	0.002	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH){1|O<1>,3|C<4>}	H(CC[5a]CH)	108.8485	0.005	2	108.8485	0.000	2	108.8063	0.002	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6,6a])(N[5a]C[5a]C)(CCHH){2|C<3>,2|C<4>}	H(CC[5a]CH)	108.4625	0.040	2	108.4625	0.002	2	108.3465	0.019	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]N[5a])(COO)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]CH)	108.2305	0.009	2	108.2305	0.000	2	108.3465	0.019	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a,6])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6]N[5a,6]N[6])(CCHH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]CH)	109.1225	0.018	2	109.1225	0.000	2	109.1225	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,5|C<3>}	H(CC[5a]CH)	109.6248	0.160	4	109.6248	0.026	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	107.8020	0.089	4	107.8020	0.008	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.2910	0.095	2	109.2295	0.008	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.1680	0.016	2	109.2295	0.008	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	107.9000	0.011	2	107.8240	0.017	3	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	107.6720	0.000	1	107.8240	0.017	3	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]CH)	107.9785	0.013	2	107.9785	0.000	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C[5])(CCHH){1|H<1>,2|C<4>,3|C<3>}	H(CC[5a]CH)	109.0110	0.047	3	109.0110	0.002	3	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCI)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.6430	0.038	2	108.6430	0.001	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.6365	0.018	2	109.6935	0.007	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.7505	0.087	2	109.6935	0.007	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.5955	0.071	2	109.5955	0.005	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	107.6140	0.035	2	107.6140	0.001	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	109.4250	0.033	2	109.4250	0.001	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CCHH){1|H<1>,1|N<2>,3|C<3>}	H(CC[5a]CH)	107.8625	0.012	2	107.8625	0.000	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.4840	0.000	2	108.4840	0.000	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	H(CC[5a]CH)	110.1552	0.417	25	110.1552	0.174	25	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|N<3>,1|O<1>,4|C<3>}	H(CC[5a]CH)	108.2515	0.035	2	108.2515	0.001	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.2863	0.338	6	109.2863	0.114	6	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]CH)	108.0915	0.016	2	109.1781	1.951	22	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.2868	1.421	20	109.1781	1.951	22	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.0790	0.008	2	108.0790	0.000	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,2|H<1>,4|C<3>}	H(CC[5a]CH)	109.9735	0.081	4	109.9735	0.007	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]O[5a]C)(CCHH){3|C<3>}	H(CC[5a]CH)	108.8212	0.147	4	108.8212	0.022	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.0690	0.007	2	109.1927	1.577	35	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.0068	0.840	29	109.1927	1.577	35	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	111.1022	2.290	4	109.1927	1.577	35	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(CC[5a]CH)	108.9280	0.018	2	108.9280	0.000	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,1|S<4>,2|H<1>,3|C<3>}	H(CC[5a]CH)	108.6065	0.050	2	109.1068	0.335	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(CC[5a]CH)	109.6070	0.034	2	109.1068	0.335	4	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<3>,1|N<2>,2|H<1>}	H(CC[5a]CH)	108.9337	0.214	3	109.3278	2.477	30	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	111.1022	0.222	4	109.3278	2.477	30	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|F<1>,1|H<1>,2|C<3>}	H(CC[5a]CH)	110.1825	0.886	2	109.3278	2.477	30	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]CH)	108.7050	0.023	2	109.3278	2.477	30	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	108.6175	0.012	2	109.3278	2.477	30	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.0361	1.821	17	109.3278	2.477	30	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH){1|C<4>,2|C<3>}	H(CC[5a]CH)	108.6380	0.034	2	108.1528	0.118	12	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	108.0558	0.286	10	108.1528	0.118	12	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	108.3544	0.129	8	108.3544	0.017	8	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(COO)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	108.7220	0.004	2	108.7220	0.000	2	109.1363	1.307	194	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]C[6a])(CCHH){1|C<2>,1|H<1>,4|C<3>}	H(CC[5a]CH)	108.7295	0.022	2	108.7295	0.000	2	108.7853	0.004	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]N[5a])(COO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	H(CC[5a]CH)	108.8410	0.011	2	108.8410	0.000	2	108.7853	0.004	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,3|C<3>}	H(CC[5a]CH)	109.1005	0.016	2	109.1005	0.000	2	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	108.7930	0.000	1	108.3063	0.178	3	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH){1|I<1>,2|C<3>}	H(CC[5a]CH)	108.0630	0.016	2	108.3063	0.178	3	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC[6a]O)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.7420	0.004	2	108.7420	0.000	2	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CNO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CNO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	109.7525	0.006	2	109.7525	0.000	2	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	H(CC[5a]CH)	108.8967	0.024	3	108.8918	0.001	5	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|C<4>}	H(CC[5a]CH)	108.8845	0.036	2	108.8918	0.001	5	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<3>}	H(CC[5a]CH)	109.0513	0.053	3	109.0513	0.003	3	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]N)(CCHH){1|H<1>}	H(CC[5a]CH)	109.0550	0.013	2	109.0550	0.000	2	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(COO)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|Cl<1>,1|N<3>,2|C<3>}	H(CC[5a]CH)	109.9995	0.005	2	109.9995	0.000	2	109.0396	0.257	21	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCC)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	109.4190	0.014	2	109.4190	0.000	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	108.6070	0.595	2	108.6070	0.354	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	H(CC[5a]CH)	108.3065	0.036	2	108.3065	0.001	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	108.5495	0.006	2	108.5495	0.000	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	109.0150	0.168	4	109.0150	0.028	4	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCO)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	108.6945	0.067	2	108.6945	0.005	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<4>}	H(CC[5a]CH)	108.5563	0.455	7	108.5563	0.207	7	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHH){1|C<3>}	H(CC[5a]CH)	108.5210	0.024	2	108.5210	0.001	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.8065	0.032	2	109.8065	0.001	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CNO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.8870	0.298	6	108.8870	0.089	6	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.1870	0.017	2	108.1870	0.000	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	H(CC[5a]CH)	109.1565	0.028	2	109.1565	0.001	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]C[6a])(CCHH){2|N<3>,4|C<3>}	H(CC[5a]CH)	107.5090	0.041	2	107.5090	0.002	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	109.8893	1.833	4	109.8893	3.360	4	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](C[5a]N[5a,6]H)(N[5a]C[5a,6]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.1985	0.009	2	108.1985	0.000	2	108.8080	0.627	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5,5a]C[5a])(COO)(H)2	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5,5a]C[5a])(COO)(H)2	C[5a](N[5,5a]C[5,5a]S[5])(C[5a]C[5a]C[6a])(CCHH){1|H<1>,2|O<1>,4|C<3>}	H(CC[5a]CH)	108.6350	0.055	2	108.6350	0.003	2	108.6350	0.003	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,5a]C[5a])(CNO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<2>}	H(CC[5a]CH)	109.4060	0.220	6	109.4060	0.048	6	109.1284	0.148	11	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,5a]C[5a])(COO)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]C[6a]N[5a])(CCHH){1|S<2>,4|C<3>}	H(CC[5a]CH)	108.7952	0.237	5	108.7952	0.056	5	109.1284	0.148	11	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])(COO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,4|C<3>}	H(CC[5a]CH)	108.6760	0.018	2	108.6760	0.000	2	108.6760	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){1|N<2>,3|C<3>}	H(CC[5a]CH)	109.1170	0.007	2	109.1170	0.000	2	109.3248	1.163	12	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCH)(H)2	C[5a](N[5a]C[5a]C[5])(C[5a]C[5a]H)(CCHH){1|C<4>,2|C<3>,2|H<1>}	H(CC[5a]CH)	108.4635	0.036	2	108.4635	0.001	2	109.3248	1.163	12	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|O<2>,2|C<3>}	H(CC[5a]CH)	108.8240	0.023	2	108.8240	0.001	2	109.3248	1.163	12	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	H(CC[5a]CH)	110.1940	1.595	4	110.1940	2.545	4	109.3248	1.163	12	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(COO)(H)2	C[5a](N[5a]N[5a]C[5])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,1|O<2>}	H(CC[5a]CH)	109.1565	0.087	2	109.1565	0.008	2	109.3248	1.163	12	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CC[5]HH){1|H<1>,2|C<3>}	H(CC[5a]C[5]H)	108.4080	0.025	2	108.4080	0.001	2	108.4080	0.001	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[5]C[5]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]2)(C[5]C[5]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[5]HH){1|H<1>}	H(CC[5a]C[5]H)	108.4210	0.017	4	108.4210	0.000	4	108.9309	0.836	22	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[5]C[5]2)(H)2	C[5a](C[5a]N[5a]C)2(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]2)(C[5]C[5]2)(H)2	C[5a](C[5a]N[5a]C)2(CC[5]HH){1|H<1>}	H(CC[5a]C[5]H)	109.1554	1.061	14	109.0367	1.085	16	108.9309	0.836	22	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[5]C[5]2)(H)2	C[5a](C[5a]N[5a]C)2(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]2)(C[5]C[5]2)(H)2	C[5a](C[5a]N[5a]C)2(CC[5]HH){1|Zn<4>,1|H<1>}	H(CC[5a]C[5]H)	108.2060	0.242	2	109.0367	1.085	16	108.9309	0.836	22	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[5]N[5]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]2)(C[5]N[5]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5]HH){1|H<1>}	H(CC[5a]C[5]H)	109.1040	0.010	2	109.1040	0.000	2	108.9309	0.836	22	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CC[5]HH){1|C<4>,1|H<1>}	H(CC[5a]C[5]H)	109.8005	0.075	4	109.8005	0.006	4	108.9188	0.415	16	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)2	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]N[5a])(C[5]N[5]O[5])(H)2	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CC[5]HH){1|C<4>,1|H<1>}	H(CC[5a]C[5]H)	108.6248	0.434	12	108.6248	0.188	12	108.9188	0.415	16	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6]-3:N[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a,6])(C[5a]N[5a,6]C[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6]N[5a,6])(C[5a]N[5a,6]C[5a])(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a,6]C[5a,6]B[6])(CC[5a]HH){1|C<3>,1|N<3>,2|C<4>,2|F<1>,2|H<1>}	H(CC[5a]2H)	108.9435	0.040	2	108.9435	0.002	2	108.9435	0.002	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){2|C<3>,2|H<1>}	H(CC[5a]2H)	108.6520	0.030	2	108.6520	0.001	2	108.6201	0.006	25	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]HH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2H)	108.6445	0.094	14	108.6445	0.009	14	108.6201	0.006	25	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){1|C<3>,1|N<2>,2|H<1>}	H(CC[5a]2H)	108.5585	0.035	2	108.5750	0.001	9	108.6201	0.006	25	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2H)	108.5715	0.011	2	108.5750	0.001	9	108.6201	0.006	25	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]C[5a])2(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]HH){2|C<3>,2|H<1>}	H(CC[5a]2H)	108.5830	0.028	5	108.5750	0.001	9	108.6201	0.006	25	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[5a]HH){1|C<4>}	H(CC[5a]2H)	107.6770	0.327	2	107.6770	0.107	2	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(CC[5a]2H)	109.3053	0.037	4	109.3053	0.001	4	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH){1|H<1>,2|C<3>}	H(CC[5a]2H)	108.5550	0.020	2	108.5605	0.000	4	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]O)(CC[5a]HH){2|C<3>,2|H<1>}	H(CC[5a]2H)	108.5660	0.008	2	108.5605	0.000	4	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[5a]HH){1|C<3>,1|C<4>}	H(CC[5a]2H)	108.3893	0.040	3	108.3893	0.002	3	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]N[5a]C)2(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]N[5a]C)2(CC[5a]HH){1|H<1>}	H(CC[5a]2H)	108.4153	0.921	22	108.4153	0.847	22	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]N[5a]H)2(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]2)2(H)2	C[5a](C[5a]N[5a]H)2(CC[5a]HH){1|H<1>}	H(CC[5a]2H)	108.9595	0.900	4	108.9595	0.810	4	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]S[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[5a]HH){1|C<3>,1|C<4>}	H(CC[5a]2H)	104.9783	0.159	4	104.9783	0.025	4	108.2063	1.698	43	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[5a]HH){2|C<3>}	H(CC[5a]2H)	108.6480	0.027	2	108.6480	0.001	2	108.4573	1.103	70	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|C<4>}	H(CC[5a]2H)	108.6804	1.145	25	108.6424	1.133	29	108.4573	1.103	70	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HH){2|C<4>}	H(CC[5a]2H)	108.4048	0.024	4	108.6424	1.133	29	108.4573	1.103	70	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CC[5a]HH){1|C<4>,3|C<3>}	H(CC[5a]2H)	108.1970	1.403	22	108.1970	1.969	22	108.4573	1.103	70	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){1|C<3>,1|H<1>}	H(CC[5a]2H)	108.6410	0.032	5	108.6001	0.005	9	108.4573	1.103	70	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]HH){2|H<1>}	H(CC[5a]2H)	108.5490	0.073	4	108.6001	0.005	9	108.4573	1.103	70	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CC[5a]HH){2|H<1>}	H(CC[5a]2H)	108.2934	0.053	8	108.2934	0.003	8	108.4573	1.103	70	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a,6])(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a,6]N[5a,6])(C[5a]N[5a,6]C[5a])(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]C)(CC[5a]HH){1|C<3>,1|C<4>,1|N<3>,2|F<1>}	H(CC[5a]2H)	108.8305	0.015	2	108.8305	0.000	2	108.8305	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]C)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]C)(CC[5a]HH){1|C<4>}	H(CC[5a]2H)	109.6898	0.046	4	109.6898	0.002	4	107.7417	2.100	12	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]HH)	H(CC[5a]2H)	C(C[5a]C[5a]N[5a])2(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CC[5a]HH){1|C<3>,1|C<4>}	H(CC[5a]2H)	106.7676	0.216	8	106.7676	0.046	8	107.7417	2.100	12	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>,2|C<4>}	H(CC[5a]C[6]H)	110.1875	0.008	2	110.1875	0.000	2	110.1875	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6]C[6]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]2)(C[6]C[6]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6]HH){1|C<4>}	H(CC[5a]C[6]H)	108.6840	0.014	2	108.6840	0.000	2	108.6840	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,5a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,5a]C[5a,5a]C[5a])(C[5a]S[5a]C)(CC[6a]HH){1|C<3>,1|C<4>,1|S<2>}	H(CC[5a]C[6a]H)	108.6857	0.075	4	108.6857	0.006	4	108.6857	0.006	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|H<1>,5|C<3>}	H(CC[5a]C[6a]H)	109.0165	0.033	2	109.0165	0.001	2	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HH){1|N<2>,2|H<1>,3|C<3>}	H(CC[5a]C[6a]H)	108.5093	0.035	4	108.5093	0.001	4	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]O[5a])(CC[6a]HH){1|H<1>,4|C<3>}	H(CC[5a]C[6a]H)	108.1630	0.028	2	108.1630	0.001	2	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]S[5a])(CC[6a]HH){1|H<1>,4|C<3>}	H(CC[5a]C[6a]H)	108.2910	0.011	2	108.2910	0.000	2	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[6a]H)	108.5316	0.307	11	108.5584	0.081	15	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]H)	108.6320	0.236	4	108.5584	0.081	15	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.7738	0.429	10	108.7294	0.189	17	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|N<3>,1|S<4>,2|C<3>}	H(CC[5a]C[6a]H)	108.4473	0.050	3	108.7294	0.189	17	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>,2|C<4>}	H(CC[5a]C[6a]H)	109.3470	0.014	2	108.7294	0.189	17	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]H)	108.3130	0.049	2	108.7294	0.189	17	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.7870	0.007	2	108.7870	0.000	2	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CC[6a]HH){1|H<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.5565	0.040	2	108.5565	0.002	2	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.9210	0.000	1	108.9730	0.002	3	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]C)(CC[6a]HH){1|H<1>,3|C<3>}	H(CC[5a]C[6a]H)	108.9990	0.023	2	108.9730	0.002	3	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HH){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]C[6a]H)	108.0505	0.025	2	108.0505	0.001	2	108.6169	0.131	51	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C[6])(C[5a]O[5a]C)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]C[6a]H)	110.3240	0.008	2	110.3240	0.000	2	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[6a]HH){1|H<1>}	H(CC[5a]C[6a]H)	108.8845	0.477	4	108.8845	0.228	4	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]N)(C[5a]S[5a]C)(CC[6a]HH){1|C<3>}	H(CC[5a]C[6a]H)	109.0370	0.000	1	109.0370	0.000	1	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CC[6a]HH){1|S<4>,2|C<3>}	H(CC[5a]C[6a]H)	109.1850	0.011	2	109.1850	0.000	2	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])2(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]N[5a])2(CC[6a]HH){1|H<1>,4|C<3>}	H(CC[5a]C[6a]H)	108.2103	0.303	4	108.2103	0.092	4	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]HH){1|N<3>,2|C<3>}	H(CC[5a]C[6a]H)	108.2823	0.221	12	108.2823	0.049	12	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH){4|C<3>}	H(CC[5a]C[6a]H)	108.4373	1.279	3	108.4373	1.635	3	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HH){1|C<3>}	H(CC[5a]C[6a]H)	107.8725	0.021	2	107.8725	0.000	2	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<3>,1|H<1>}	H(CC[5a]C[6a]H)	108.1795	0.064	2	108.7715	0.212	6	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HH){1|C<4>}	H(CC[5a]C[6a]H)	109.0675	0.032	4	108.7715	0.212	6	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	108.6615	0.045	2	108.6615	0.002	2	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)2(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]C)2(CC[6a]HH){1|H<1>}	H(CC[5a]C[6a]H)	108.6905	0.113	4	108.6905	0.013	4	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(H)2	C[5a](C[5a]N[5a]N[5])(C[5a]N[5a]C)(CC[6a]HH){1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]C[6a]H)	108.8255	0.073	2	108.8255	0.005	2	108.6192	0.378	44	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.4195	0.067	6	108.4195	0.005	6	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.6510	0.000	1	108.6510	0.000	1	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	110.4570	0.006	2	110.4570	0.000	2	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.4389	0.341	10	108.4389	0.117	10	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]C[6a]H)	109.3600	0.310	2	109.3600	0.096	2	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CC[6a]HH){4|C<3>}	H(CC[5a]C[6a]H)	108.3090	0.023	2	108.3090	0.001	2	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.4125	0.005	2	108.4125	0.000	2	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.9555	0.005	2	108.9555	0.000	2	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	109.2537	0.073	4	109.2537	0.005	4	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CC[6a]HH){2|C<3>}	H(CC[5a]C[6a]H)	108.3955	0.006	2	108.3955	0.000	2	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH){1|C<3>,1|C<4>}	H(CC[5a]C[6a]H)	108.5340	0.000	1	109.1397	0.275	3	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	H(CC[5a]C[6a]H)	109.4425	0.025	2	109.1397	0.275	3	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|C<4>}	H(CC[5a]C[6a]H)	108.7978	0.182	4	108.7978	0.033	4	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CC[6a]HH){1|O<2>}	H(CC[5a]C[6a]H)	108.2645	0.009	2	108.2645	0.000	2	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]S)(CC[6a]HH){1|Se<2>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.3860	0.000	1	108.3860	0.000	1	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HH){2|H<1>}	H(CC[5a]C[6a]H)	108.7042	0.325	10	108.7042	0.106	10	108.7343	0.270	53	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a,5a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a,6a])(C[5a]S[5a]H)(CC[6a]HH){1|N<2>,2|C<3>}	H(CC[5a]C[6a]H)	109.1323	0.124	3	109.1323	0.015	3	109.1323	0.015	3	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C[6a]H)	108.8090	0.016	2	108.6923	0.078	6	108.6923	0.078	6	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]HH){1|C<3>,1|H<1>,1|N<3>,2|O<2>}	H(CC[5a]C[6a]H)	108.6340	0.340	4	108.6923	0.078	6	108.6923	0.078	6	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6a]HH){1|H<1>,1|N<2>,3|C<3>}	H(CC[5a]C[6a]H)	108.1440	0.017	2	108.1440	0.000	2	108.1440	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]C[5])(C[5a]C[5a,6a]C)(CC[6a]HH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]C[6a]H)	108.5860	0.010	2	108.5860	0.000	2	108.8053	0.051	6	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH){4|C<3>}	H(CC[5a]C[6a]H)	109.0825	0.018	2	109.0825	0.000	2	108.8053	0.051	6	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CC[6a]HH){1|C<4>,1|O<1>,2|C<3>}	H(CC[5a]C[6a]H)	108.7475	0.021	2	108.7475	0.000	2	108.8053	0.051	6	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a,6a]C[5a])(NCC)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	H(CC[5a]HN)	109.0588	0.208	6	109.0588	0.043	6	109.1439	0.045	10	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a,6a]C[5a])(NCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	H(CC[5a]HN)	109.4100	0.051	2	109.4100	0.003	2	109.1439	0.045	10	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a,6a]C[5a])(NCS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHN){2|C<3>,2|H<1>}	H(CC[5a]HN)	109.1330	0.042	2	109.1330	0.002	2	109.1439	0.045	10	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]H)(CHHN){2|C<3>}	H(CC[5a]HN)	109.9270	0.023	2	109.9270	0.001	2	109.7509	0.970	19	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NCC)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN){1|C<4>,2|C<3>}	H(CC[5a]HN)	109.2660	0.028	2	109.2660	0.001	2	109.7509	0.970	19	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NCS)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NCS)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHN){1|Br<1>,1|C<3>,1|S<2>}	H(CC[5a]HN)	110.4391	1.136	8	110.4391	1.290	8	109.7509	0.970	19	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NC[6a]C)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NC[6a]C)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CHHN){3|C<3>}	H(CC[5a]HN)	108.9112	0.294	5	108.9112	0.087	5	109.7509	0.970	19	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NC[6a]H)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NC[6a]H)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN){3|C<3>}	H(CC[5a]HN)	109.4065	0.009	2	109.4065	0.000	2	109.7509	0.970	19	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	H(CC[5a]HN)	108.9392	0.535	14	108.9392	0.286	14	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	109.0868	0.334	19	108.9804	0.074	61	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.9237	0.231	40	108.9804	0.074	61	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	109.1035	0.028	2	108.9804	0.074	61	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CHHN){4|C<3>}	H(CC[5a]HN)	109.4740	0.038	2	109.4740	0.001	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	H(CC[5a]HN)	108.5025	4.388	4	108.5025	19.258	4	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	109.2680	0.000	1	109.2680	0.000	1	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	109.3483	0.271	4	109.3483	0.074	4	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CHHN){1|C<3>,1|O<2>}	H(CC[5a]HN)	109.5510	0.506	3	109.5510	0.256	3	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	109.4013	0.066	4	109.4013	0.004	4	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	109.6140	0.013	2	109.6140	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHN){2|H<1>}	H(CC[5a]HN)	109.2895	0.040	2	109.2895	0.002	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCS)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CHHN)	H(CC[5a]HN)	108.4550	0.007	2	108.4550	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]2)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CHHN)	H(CC[5a]HN)	108.8320	0.016	2	108.8320	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]Al)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	H(CC[5a]HN)	107.9683	0.098	3	107.9683	0.010	3	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	108.3235	0.019	2	108.3235	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	109.6112	0.099	4	109.6112	0.010	4	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]C)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	109.2300	0.006	2	109.2300	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	108.5280	0.004	2	108.5280	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	H(CC[5a]HN)	109.3920	0.000	1	109.3920	0.000	1	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC[6a]S)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	109.5235	0.008	2	109.5235	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NHS)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NHS)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	108.2655	0.016	2	108.2655	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NSS)(H)2	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NSS)(H)2	C[5a](C[5a]C[5a,6a]I)(N[5a]C[5a,6a]C)(CHHN){2|C<3>}	H(CC[5a]HN)	109.2330	0.007	2	109.2330	0.000	2	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NZnC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NZnC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	109.5623	0.085	4	109.5623	0.007	4	109.0193	0.655	125	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CHHN){2|C<3>,2|H<1>}	H(CC[5a]HN)	109.1040	0.000	1	109.1040	0.000	1	108.9479	2.030	11	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a,6a]C[5a])(NCC)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN){1|N<2>,4|C<3>}	H(CC[5a]HN)	109.1847	1.767	6	109.1847	3.121	6	108.9479	2.030	11	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a,6a]C[5a])(NC[6a]C)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CHHN){1|H<1>,5|C<3>}	H(CC[5a]HN)	107.7885	1.170	2	107.7885	1.370	2	108.9479	2.030	11	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a,6a]C[5a])(NC[6a]H)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHN){1|H<1>,4|C<3>}	H(CC[5a]HN)	109.3190	0.013	2	109.3190	0.000	2	108.9479	2.030	11	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.8025	0.052	2	108.8025	0.003	2	109.0473	0.880	17	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	109.9015	0.025	2	109.9015	0.001	2	109.0473	0.880	17	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCC)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	108.5153	0.403	7	108.5153	0.163	7	109.0473	0.880	17	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	109.6970	0.064	2	109.6970	0.004	2	109.0473	0.880	17	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCH)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HN)	109.3487	1.667	4	109.3487	2.778	4	109.0473	0.880	17	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a,6a]Br)(N[5a]C[5a,6a]S)(CN[5]HH){2|C<3>}	H(CC[5a]N[5]H)	108.6700	0.000	1	108.6700	0.000	1	108.8403	0.110	26	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CN[5]HH){1|C<3>,1|C<4>}	H(CC[5a]N[5]H)	109.0995	0.029	2	109.0995	0.001	2	108.8403	0.110	26	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	108.9147	0.243	3	108.9147	0.059	3	108.8403	0.110	26	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CN[5]HH){1|C<4>}	H(CC[5a]N[5]H)	109.5460	0.007	2	109.5460	0.000	2	108.8403	0.110	26	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	108.7160	0.284	16	108.7160	0.080	16	108.8403	0.110	26	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]S[5])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]S[5])(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CN[5]HH){2|C<3>}	H(CC[5a]N[5]H)	108.8430	0.006	2	108.8430	0.000	2	108.8403	0.110	26	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5,6a]C[5])(H)2	C[5a](N[5a]N[5a]Pt)(C[5a]C[5a]H)(CN[5]HH){1|C<4>}	H(CC[5a]N[5]H)	109.4175	0.042	2	109.4175	0.002	2	109.6671	0.126	24	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](N[5a]C[5a]Ge)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	110.0588	0.076	4	110.0588	0.006	4	109.6671	0.126	24	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5]HH){2|C<3>}	H(CC[5a]N[5]H)	110.4865	0.009	2	110.4865	0.000	2	109.6671	0.126	24	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]C)(CN[5]HH){2|C<4>}	H(CC[5a]N[5]H)	109.4584	0.133	7	109.4584	0.018	7	109.6671	0.126	24	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	109.5287	0.160	9	109.5287	0.026	9	109.6671	0.126	24	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[5a]HH){2|C<3>,2|H<1>}	H(CC[5a]N[5a]H)	109.0277	0.170	6	109.0277	0.029	6	109.0277	0.029	6	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[5a]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5a]H)	109.3598	0.134	4	109.3598	0.018	4	109.3598	0.018	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CN[5a]HH){4|C<3>}	H(CC[5a]N[5a]H)	108.5595	0.026	2	108.5595	0.001	2	109.1197	0.419	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[5a]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(C[5a]C[5a]N[5a])(N[5a]C[5a]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[5a]HH){2|C<3>}	H(CC[5a]N[5a]H)	109.6800	0.024	2	109.6800	0.001	2	109.1197	0.419	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]2)(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CN[6]HH){1|H<1>}	H(CC[5a]N[6]H)	108.6350	0.010	2	108.6350	0.000	2	108.6350	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]N[5a])(N[6]C[6,6a]C[6])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6]HH)	H(CC[5a]N[6]H)	109.8180	0.082	6	109.8180	0.007	6	109.5853	0.102	10	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CN[6]HH){2|H<1>}	H(CC[5a]N[6]H)	109.2362	0.158	4	109.2362	0.025	4	109.5853	0.102	10	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(N[6]C[6]2)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a,6a]C[5a])(N[6]C[6]2)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CN[6]HH){1|H<1>,4|C<3>}	H(CC[5a]N[6]H)	108.8460	0.000	1	108.8460	0.000	1	108.8460	0.000	1	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:N[6]-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]N[5a])(N[6]C[6]2)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CN[6]HH){2|C<3>}	H(CC[5a]N[6]H)	109.0365	0.282	4	109.0365	0.080	4	109.0365	0.080	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:P-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	108.5010	0.089	6	108.5010	0.008	6	108.5010	0.008	6	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:P-3:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(PCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]N[5a,6]C[5a])(PCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HP)	109.6008	1.483	4	109.6008	2.198	4	109.6008	2.198	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[5a]-3:P-3:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){2|H<1>,2|N<3>}	H(CC[5a]HP)	108.5245	0.053	2	108.5245	0.003	2	108.5245	0.003	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CC[6a]HH){2|H<1>}	H(CC[5a]C[6a]H)	108.4495	0.035	2	108.4495	0.001	2	108.3310	0.019	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[6a]C[6a]N[6a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CC[6a]HH){4|C<3>}	H(CC[5a]C[6a]H)	108.2125	0.008	2	108.2125	0.000	2	108.3310	0.019	4	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	C[6a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CC[6a]HH)	H(CC[5a]C[6a]H)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]C)(CC[6a]HH){1|C<3>,1|O<1>}	H(CC[5a]C[6a]H)	108.4385	0.019	2	108.4385	0.000	2	108.4385	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	N[5]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(N[5]C[5]N[5])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN[5]HH)	H(CC[5a]N[5]H)	C(N[5]C[5]N[5])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN[5]HH){1|Pd<4>,1|C<4>}	H(CC[5a]N[5]H)	108.6900	0.142	3	108.6900	0.020	3	108.6900	0.020	3	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CN[5a]HH){1|C<3>}	H(CC[5a]N[5a]H)	109.0610	0.006	2	109.0610	0.000	2	108.9676	0.008	5	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a]N[5a])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CN[5a]HH){1|Pd<4>,1|C<4>}	H(CC[5a]N[5a]H)	108.9053	0.037	3	108.9053	0.001	3	108.9676	0.008	5	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CN[5a]HH){1|H<1>}	H(CC[5a]N[5a]H)	108.8850	0.014	2	108.8850	0.000	2	109.1585	0.048	8	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	N[5a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[5a]HH)	H(CC[5a]N[5a]H)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[5a]HH)	H(CC[5a]N[5a]H)	109.2497	0.167	6	109.2497	0.028	6	109.1585	0.048	8	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	3:3:4:	4:	N[6a]-3:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(N[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6a]HH)	H(CC[5a]N[6a]H)	C(N[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CN[6a]HH)	H(CC[5a]N[6a]H)	108.7175	0.019	2	108.7175	0.000	2	108.7175	0.000	2	108.8909	0.830	970	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	4:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-4:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Cu2)(C[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Cu2)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	108.8620	0.148	4	108.8620	0.022	4	108.6743	0.057	8	108.6743	0.057	8	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:1:1:	4:3:4:	4:	C[5a]-3:N[5]-3:H-1:H-1:	N[5a]-4:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]N[5])(H)2	C[5a](N[5a]C[5a]Li2)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	108.4865	0.135	4	108.4865	0.018	4	108.6743	0.057	8	108.6743	0.057	8	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	H(CC[5a]C[6a]O)	107.7860	0.000	1	107.7860	0.000	1	107.7860	0.000	1	107.7860	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]N[5a])(COO)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a])(CCHO){1|H<1>,2|C<3>}	H(CC[5a]CO)	110.5650	0.000	1	110.5650	0.000	1	110.5650	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CNO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|Br<1>,1|H<1>}	H(CC[5a]CO)	110.3635	0.651	4	110.3635	0.424	4	109.6080	1.663	6	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|C<4>}	H(CC[5a]CO)	108.0970	0.440	2	108.0970	0.193	2	109.6080	1.663	6	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C-3:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(COO)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(CC[5a]CO)	109.1100	0.000	1	109.1100	0.000	1	109.1100	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C-3:S-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	H(CC[5a]CS)	C(C[5a]C[5a]N[5a])(CN[6]O)(SC[6a])(H)	C[5a](C[5a]S[5a]H)(N[5a]N[5a])(CCHS)	H(CC[5a]CS)	108.3860	0.000	1	108.3860	0.000	1	108.3860	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]HO)	H(CC[5a]2O)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]HO){2|H<1>}	H(CC[5a]2O)	106.5110	0.284	2	106.5110	0.081	2	106.5110	0.081	2	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a,6a]N[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(N[5a]C[5a])(CC[6a]HO){1|H<1>,3|C<3>}	H(CC[5a]C[6a]O)	108.3720	0.000	1	108.3720	0.000	1	108.3720	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CC[6a]HO){1|C<4>}	H(CC[5a]C[6a]O)	109.6920	0.000	1	109.6920	0.000	1	108.1785	4.581	2	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CC[6a]HO){1|C<4>,2|C<3>}	H(CC[5a]C[6a]O)	106.6650	0.000	1	106.6650	0.000	1	108.1785	4.581	2	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HO){2|C<3>}	H(CC[5a]C[6a]O)	107.5595	0.233	2	107.5595	0.054	2	107.5595	0.054	2	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[6a]HO){1|N<3>}	H(CC[5a]C[6a]O)	108.0250	0.000	1	108.0250	0.000	1	108.0250	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:S-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[3x6])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]HS){1|C<3>,1|C<4>}	H(CC[5a]C[6a]S)	108.2370	0.000	1	108.2370	0.000	1	108.2370	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:S-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CC[6a]HS){2|H<1>}	H(CC[5a]C[6a]S)	108.0160	0.000	1	108.0160	0.000	1	108.0160	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:2:4:	4:	C[5a]-3:N-3:C-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(NCC)(CC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN){2|C<3>,2|H<1>}	H(CC[5a]CN)	106.3430	0.000	1	106.3430	0.000	1	106.3430	0.000	1	108.4600	2.111	20	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){1|C<4>,3|C<3>}	H(CC[5a]CC)	105.9510	0.000	1	105.8610	0.016	2	105.8610	0.016	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CNO)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCCH){4|C<3>}	H(CC[5a]CC)	105.7710	0.000	1	105.8610	0.016	2	105.8610	0.016	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHO){2|C<3>,2|H<1>}	H(CC[5a]CO)	107.4370	0.000	1	107.4370	0.000	1	108.2145	1.209	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(CNO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHO){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CO)	108.9920	0.000	1	108.9920	0.000	1	108.2145	1.209	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C-3:O-2:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a,6a]N[5a])(COO)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]N)(CCHO){1|H<1>,2|C<3>}	H(CC[5a]CO)	108.9910	0.000	1	108.9910	0.000	1	108.9910	0.000	1	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(CC[5a]HO)	H(CC[5a]2O)	C(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(OC)(H)	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]C[5a]C[6a])(CC[5a]HO){1|C<4>,5|C<3>}	H(CC[5a]2O)	106.5715	0.268	2	106.5715	0.072	2	106.5715	0.072	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO)	H(CC[5a]2O)	C(C[5a]C[5a]2)2(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CC[5a]HO){1|H<1>}	H(CC[5a]2O)	109.4820	0.025	2	109.4820	0.001	2	109.4820	0.001	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(OC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO)	H(CC[5a]2O)	C(C[5a]C[5a]N[5a])2(OC)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]HO){1|C<3>,1|C<4>}	H(CC[5a]2O)	106.8610	3.046	2	106.8610	9.279	2	106.8610	9.279	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	106.9770	0.000	1	106.9770	0.000	1	106.9770	0.000	1	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[6a]CH){1|H<1>}	H(CC[5a]C[6a]C)	105.9630	0.000	1	105.9630	0.000	1	106.3450	0.292	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CN)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.7270	0.000	1	106.7270	0.000	1	106.3450	0.292	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	106.6435	0.520	2	106.6435	0.270	2	106.6435	0.270	2	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NN)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	107.9540	0.000	1	107.9540	0.000	1	107.9540	0.000	1	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]C[6a]O[5a])(CC[6a]HO){2|C<4>,3|C<3>}	H(CC[5a]C[6a]O)	107.5230	0.000	1	107.5230	0.000	1	107.5230	0.000	1	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]HO){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[6a]O)	108.8070	0.000	1	108.8070	0.000	1	108.5998	0.761	4	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){1|H<1>,3|C<3>}	H(CC[5a]C[6a]O)	108.8490	0.000	1	108.8490	0.000	1	108.5998	0.761	4	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	H(CC[5a]C[6a]O)	107.3530	0.000	1	107.3530	0.000	1	108.5998	0.761	4	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]N[6a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){2|C<3>,2|H<1>}	H(CC[5a]C[6a]O)	109.3900	0.000	1	109.3900	0.000	1	108.5998	0.761	4	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CC[6a]HO){4|C<3>}	H(CC[5a]C[6a]O)	104.8190	0.000	1	104.8190	0.000	1	106.9120	3.320	3	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OH)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HO){2|C<3>}	H(CC[5a]C[6a]O)	107.9585	0.261	2	107.9585	0.068	2	106.9120	3.320	3	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:O-2:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO)	H(CC[5a]C[6a]O)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(OC)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HO){3|C<3>}	H(CC[5a]C[6a]O)	109.6800	0.000	1	109.6800	0.000	1	109.6800	0.000	1	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:S-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CC[6a]HS){1|C<3>}	H(CC[5a]C[6a]S)	106.9290	0.000	1	106.9290	0.000	1	106.9290	0.000	1	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:2:1:	3:3:4:	4:	C[5a]-3:N-3:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO)	H(CC[5a]NO)	C(C[5a]C[5a]N[5a])(NCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CHNO){2|C<3>}	H(CC[5a]NO)	109.5540	0.000	1	109.5540	0.000	1	109.5540	0.000	1	107.5964	2.171	28	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)2(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]N[5a]2)(C[6a]C[6a]2)2(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]2H){1|C<4>}	H(CC[5a]C[6a]2)	106.9350	0.223	2	106.9350	0.050	2	106.9350	0.050	2	106.4783	0.651	3	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	2:2:4:	4:	C[6a]-3:C[5a]-3:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[6a]C[6a,6a]C[6a])(C[5a]N[5a]S[5a])(NC[6a]H)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	105.5650	0.000	1	105.5650	0.000	1	105.5650	0.000	1	106.4783	0.651	3	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[6a]O[5a])(N[5a]C[5a])(CCCH){3|C<3>}	H(CC[5a]CC)	108.5780	0.000	1	108.5780	0.000	1	108.5780	0.000	1	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CC[5]H)(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	108.5070	0.000	1	108.5070	0.000	1	108.5070	0.000	1	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCCH){1|C<2>,1|N<3>,2|C<3>}	H(CC[5a]CC)	107.9720	0.441	2	107.9720	0.195	2	107.9720	0.195	2	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(CNO)(NCC)(H)	C[5a](C[5a]C[5a]C[6a])(S[5a]C[5a])(CCHN){2|C<3>,2|H<1>}	H(CC[5a]CN)	106.7350	0.126	2	106.7350	0.016	2	106.7350	0.016	2	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]2H){2|H<1>}	H(CC[5a]3)	106.5430	0.000	1	106.5430	0.000	1	106.5430	0.000	1	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]2H){2|H<1>}	H(CC[5a]3)	106.2050	0.000	1	106.2050	0.000	1	106.3515	0.043	2	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5a]2H){2|H<1>}	H(CC[5a]3)	106.4980	0.000	1	106.4980	0.000	1	106.3515	0.043	2	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.8780	0.000	1	106.8780	0.000	1	106.8780	0.000	1	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[6a]2H){1|B<4>,1|H<1>}	H(CC[5a]C[6a]2)	106.3020	0.448	3	106.3020	0.201	3	106.3944	0.107	9	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CC[6a]2H){1|C<4>,2|C<3>}	H(CC[5a]C[6a]2)	106.3415	0.036	2	106.3415	0.001	2	106.3944	0.107	9	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CC[6a]2H){2|H<1>}	H(CC[5a]C[6a]2)	106.3907	0.364	3	106.3907	0.132	3	106.3944	0.107	9	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]2H){2|H<1>}	H(CC[5a]C[6a]2)	106.7890	0.000	1	106.7890	0.000	1	106.3944	0.107	9	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[6a]2H){2|C<3>}	H(CC[5a]C[6a]2)	107.2040	0.000	1	107.2040	0.000	1	106.6720	1.185	8	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H){1|C<3>,1|H<1>}	H(CC[5a]C[6a]2)	106.9390	0.115	2	106.5960	1.328	7	106.6720	1.185	8	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H){1|C<4>,1|H<1>}	H(CC[5a]C[6a]2)	107.0620	0.341	4	106.5960	1.328	7	106.6720	1.185	8	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]2H){2|H<1>}	H(CC[5a]C[6a]2)	104.0460	0.000	1	106.5960	1.328	7	106.6720	1.185	8	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]S)(N[5a]O[5a])(CC[6a]HN){1|C<3>}	H(CC[5a]C[6a]N)	106.8460	0.000	1	106.8460	0.000	1	106.8460	0.000	1	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	106.7820	0.000	1	106.7820	0.000	1	107.4043	0.495	4	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	106.8150	0.000	1	106.8150	0.000	1	107.4043	0.495	4	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	107.9210	0.000	1	107.9210	0.000	1	107.4043	0.495	4	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	108.0990	0.000	1	108.0990	0.000	1	107.4043	0.495	4	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:N-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	H(CC[5a]NN)	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]N)(N[5a]O[5a])(CHNN)	H(CC[5a]NN)	110.1260	0.000	1	110.1260	0.000	1	109.0774	16.855	5	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:N-3:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	H(CC[5a]NN)	C(C[5a]C[5a]N[5a])(NOO)2(H)	C[5a](C[5a]N[5a]O)(N[5a]O[5a])(CHNN)	H(CC[5a]NN)	108.8152	4.692	4	108.8152	22.015	4	109.0774	16.855	5	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[5a]-3:N[6]-3:C-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]CH)	H(CC[5a]N[6]C)	C(C[5a]N[5a]2)(N[6]C[6]2)(CNO)(H)	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]CH){2|C<3>}	H(CC[5a]N[6]C)	108.0485	1.418	2	108.0485	2.010	2	108.0485	2.010	2	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[6a]-3:C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[6a]C[5a,6a]C[6a])(C[5a]N[5a]2)(NC[6a]H)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	107.9050	0.000	1	107.9050	0.000	1	107.8105	0.018	2	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[6a]-3:C[5a]-3:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[6a]C[5a,6a]N[6a])(C[5a]N[5a]2)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	107.7160	0.000	1	107.7160	0.000	1	107.8105	0.018	2	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	C[6a]-3:C[6a]-3:C[5a]-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[6a]C[6a,6a]C[6a])2(C[5a]C[5a]S[5a])(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]2H){2|H<1>}	H(CC[5a]C[6a]2)	104.8200	0.000	1	104.8200	0.000	1	104.8200	0.000	1	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	N[5a]-3:N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a]N[5a])2(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]2H)	H(CC[5a]N[5a]2)	C(N[5a]C[5a]N[5a])2(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CN[5a]2H){2|C<3>}	H(CC[5a]N[5a]2)	106.7050	0.000	1	106.7050	0.000	1	106.8350	2.179	3	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:2:4:	4:	N[5a]-3:N[5a]-3:C[5a]-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(N[5a]C[5a]N[5a])2(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5a]2H)	H(CC[5a]N[5a]2)	C(N[5a]C[5a]N[5a])2(C[5a]N[5a]2)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CN[5a]2H){2|H<1>}	H(CC[5a]N[5a]2)	106.9000	2.082	2	106.9000	4.334	2	106.8350	2.179	3	107.1654	2.865	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:B[5]-3:B[5]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(B[5]O[5]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CB[5]2H)	H(CC[5a]B[5]2)	C(C[5a]C[5a,6a]C[5a])(B[5]O[5]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CB[5]2H){1|H<1>,2|C<3>}	H(CC[5a]B[5]2)	108.2170	0.000	1	108.2170	0.000	1	108.2170	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]CC)	106.6220	0.000	1	106.6220	0.000	1	107.2567	0.821	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]H)(CCCH){1|H<1>,2|C<3>}	H(CC[5a]CC)	108.2940	0.000	1	108.2940	0.000	1	107.2567	0.821	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(COO)2(H)	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCCH){3|C<3>}	H(CC[5a]CC)	106.8540	0.000	1	106.8540	0.000	1	107.2567	0.821	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCCH){1|H<1>}	H(CC[5a]CC)	107.0310	0.485	2	107.0310	0.235	2	107.8137	1.955	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(COO)2(H)	C[5a](C[5a]N[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCCH){4|C<3>}	H(CC[5a]CC)	109.3790	0.000	1	109.3790	0.000	1	107.8137	1.955	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]CC)	108.4530	0.000	1	108.4530	0.000	1	107.0246	2.616	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(CC[5a]CC)	108.2450	0.000	1	108.2450	0.000	1	107.0246	2.616	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(COO)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<2>,1|N<3>,2|C<3>}	H(CC[5a]CC)	106.1417	1.516	3	106.1417	2.298	3	107.0246	2.616	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CN)	108.4600	0.000	1	108.4600	0.000	1	108.3280	0.035	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(COO)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){2|C<3>,2|H<1>}	H(CC[5a]CN)	108.1960	0.000	1	108.1960	0.000	1	108.3280	0.035	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:N-3:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a,6a]N[5a])(CNO)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a]C)(CCHN){1|H<1>,2|C<3>}	H(CC[5a]CN)	106.4050	0.000	1	106.4050	0.000	1	106.4050	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]2)(CNO)(NCN)(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHN){1|H<1>}	H(CC[5a]CN)	108.4020	0.000	1	108.4020	0.000	1	108.4020	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]N[5a])(CCC)(NHS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHN){2|C<3>}	H(CC[5a]CN)	107.8390	0.000	1	107.8390	0.000	1	107.8390	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HN)	H(CC[5a]C[5]N)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2)(NCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HN){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[5]N)	106.5190	0.000	1	106.5190	0.000	1	106.5190	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5a]CH){1|H<1>,2|C<3>}	H(CC[5a]2C)	108.6220	0.000	1	108.6220	0.000	1	108.6220	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6]C[5a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){2|C<3>,2|H<1>}	H(CC[5a]2C)	108.6280	0.000	1	108.6280	0.000	1	107.4851	0.258	7	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2C)	107.3360	0.020	4	107.3360	0.000	4	107.4851	0.258	7	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2C)	107.2120	0.033	2	107.2120	0.001	2	107.4851	0.258	7	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)2(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a]2)2(CC[6a]O)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]N)(CC[5a]CH){1|C<4>,2|C<3>}	H(CC[5a]2C)	105.2445	0.011	2	105.2445	0.000	2	105.2445	0.000	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a,5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a,5a]C[5a,5a]C[5a])(N[5a]C[5a]H)(CC[5a]2H){1|N<3>,3|C<3>}	H(CC[5a]3)	107.1640	0.000	2	107.1640	0.000	2	107.1640	0.000	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	H(CC[5a]3)	106.2280	0.000	1	106.2280	0.000	1	106.7922	7.126	4	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])3(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a,6a]C[5a])3(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]2H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]3)	106.9803	3.237	3	106.9803	10.476	3	106.7922	7.126	4	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a,6a]N[5a])(C[5a]C[5a]O[5a])(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	H(CC[5a]3)	106.2100	0.000	1	106.2100	0.000	1	106.2100	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)3(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a]2)3(H)	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CC[5a]2H){1|C<3>}	H(CC[5a]3)	106.5713	0.242	3	106.5713	0.058	3	106.5712	0.030	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)2(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a]N[5a])(C[5a]C[5a]2)2(H)	C[5a](C[5a]N[5a]H)(C[5a]N[5a]N)(CC[5a]2H){1|H<1>}	H(CC[5a]3)	106.5710	0.034	2	106.5710	0.001	2	106.5712	0.030	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a,5a]N[5a])(C[5a]C[5a]N[5a])2(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5a]2H){2|H<1>}	H(CC[5a]3)	107.1360	0.016	4	107.1360	0.000	4	107.0092	0.081	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]O[5a])(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[5a]2H){4|C<3>}	H(CC[5a]3)	106.5020	0.000	1	106.5020	0.000	1	107.0092	0.081	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[5a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]O[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5a]2H)	H(CC[5a]3)	C(C[5a]C[5a]N[5a])2(C[5a]C[5a]O[5a])(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5a]2H){2|C<3>,2|H<1>}	H(CC[5a]3)	106.4910	0.000	1	106.4910	0.000	1	106.4910	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5a]C[6a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[5a]C[6a]H){1|N<2>,5|C<3>}	H(CC[5a]2C[6a])	107.7200	0.000	1	107.7200	0.000	1	105.5377	4.834	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[5a]C[6a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[5a]C[6a]H){1|N<3>,2|H<1>,3|C<3>}	H(CC[5a]2C[6a])	104.4465	1.589	2	104.4465	2.525	2	105.5377	4.834	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H){2|C<3>}	H(CC[5a]2C[6a])	106.5260	0.000	1	106.5260	0.000	1	106.4821	0.158	9	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]C[6a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]C[6a]H){2|C<3>}	H(CC[5a]2C[6a])	106.0490	0.000	1	106.0490	0.000	1	106.4821	0.158	9	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]C[6a]H){2|C<3>}	H(CC[5a]2C[6a])	106.5377	0.419	7	106.5377	0.176	7	106.4821	0.158	9	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]H)(CC[5a]C[6a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a,5a]C[5])(C[5a]C[5a,5a]H)(CC[5a]C[6a]H){1|N<2>,1|N<3>,2|C<3>}	H(CC[5a]2C[6a])	107.0420	0.153	2	107.0420	0.023	2	107.0420	0.023	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]C)(H)	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]O[5a]C)(CC[6a]CH){1|C<3>,2|C<4>}	H(CC[5a]C[6a]C)	106.6020	0.000	1	106.6020	0.000	1	106.6020	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a,6a]C[6a])(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	104.8585	0.255	2	104.8585	0.065	2	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(CC[5a]C[6a]C)	106.3130	0.140	2	106.3130	0.020	2	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(CC[5a]C[6a]C)	107.1140	1.034	2	107.1140	1.069	2	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	107.3173	1.553	3	107.3173	2.412	3	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	105.1940	0.000	1	105.1940	0.000	1	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]O)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	107.8900	0.000	1	107.8900	0.000	1	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]C[6a]C)	106.1090	0.000	1	106.1090	0.000	1	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]C)	108.5395	0.117	4	108.5395	0.014	4	106.9921	2.053	16	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCC)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	H(CC[5a]C[6a]C)	106.4430	0.000	1	106.4430	0.000	1	106.7440	0.181	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CC[6a]CH){2|C<4>}	H(CC[5a]C[6a]C)	107.0450	0.000	1	107.0450	0.000	1	106.7440	0.181	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>}	H(CC[5a]C[6a]C)	108.3590	0.000	1	108.3590	0.000	1	108.3590	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[6a]CH){1|N<2>,3|C<3>}	H(CC[5a]C[6a]C)	108.3230	0.000	1	108.3230	0.000	1	108.3230	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]B[5])(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a,6a]C[5,5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]B[5])(CC[6a]2H){1|H<1>,1|O<2>,2|F<1>,3|C<3>}	H(CC[5a]C[6a]2)	107.2680	0.081	2	107.2680	0.006	2	107.2680	0.006	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CC[6a]2H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]2)	106.0030	0.000	1	106.0030	0.000	1	105.5360	0.336	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]C[6a]2)	105.7180	0.000	1	105.3025	0.345	2	105.5360	0.336	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]2H){2|C<3>,2|H<1>}	H(CC[5a]C[6a]2)	104.8870	0.000	1	105.3025	0.345	2	105.5360	0.336	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CC[6a]2H){1|H<1>,1|S<4>}	H(CC[5a]C[6a]2)	106.6640	0.000	1	106.6640	0.000	1	106.0620	0.725	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]2)(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CC[6a]2H){1|H<1>,2|C<3>}	H(CC[5a]C[6a]2)	105.4600	0.000	1	105.4600	0.000	1	106.0620	0.725	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	H(CC[5a]C[6a]2)	106.1060	0.508	5	106.1060	0.258	5	106.2245	0.164	17	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CC[6a]2H){1|C<4>,4|C<3>}	H(CC[5a]C[6a]2)	106.4130	0.000	1	106.4130	0.000	1	106.2245	0.164	17	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H){1|N<3>,3|C<3>}	H(CC[5a]C[6a]2)	106.2720	0.188	2	106.3693	0.116	7	106.2245	0.164	17	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[5a])(N[5a]C[5a,6a]H)(CC[6a]2H){4|C<3>}	H(CC[5a]C[6a]2)	106.4082	0.398	5	106.3693	0.116	7	106.2245	0.164	17	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CC[6a]2H){4|C<3>}	H(CC[5a]C[6a]2)	106.0315	0.207	2	106.0315	0.043	2	106.2245	0.164	17	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]H)(CC[6a]2H){2|C<3>}	H(CC[5a]C[6a]2)	105.6140	0.000	1	105.6140	0.000	1	106.2245	0.164	17	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CC[6a]2H){1|H<1>}	H(CC[5a]C[6a]2)	106.6120	0.000	1	106.6120	0.000	1	106.2245	0.164	17	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)2(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)2(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]2H){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C[6a]2)	106.8325	0.213	2	106.8325	0.045	2	106.8325	0.045	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6a]-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)2(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]S)(CC[6a]2H){1|H<1>,2|C<3>}	H(CC[5a]C[6a]2)	105.1060	0.000	1	105.1060	0.000	1	105.1060	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a,6]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[5a]C)(CC[6a]HN){1|C<3>,2|C<4>,2|H<1>}	H(CC[5a]C[6a]N)	105.3170	0.000	1	105.3170	0.000	1	105.3170	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]N)	102.8650	0.000	1	102.8650	0.000	1	106.8632	5.735	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){2|C<3>,2|H<1>}	H(CC[5a]C[6a]N)	107.0710	0.000	1	107.0710	0.000	1	106.8632	5.735	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){1|H<1>,3|C<3>}	H(CC[5a]C[6a]N)	109.2250	0.000	1	109.2250	0.000	1	106.8632	5.735	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]HN){2|C<3>,2|H<1>}	H(CC[5a]C[6a]N)	107.5775	0.559	2	107.5775	0.313	2	106.8632	5.735	5	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CC[6a]HN){1|C<3>}	H(CC[5a]C[6a]N)	105.4810	0.000	1	105.4810	0.000	1	106.3153	0.168	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN){1|C<3>}	H(CC[5a]C[6a]N)	106.3930	0.000	1	106.3930	0.000	1	106.3153	0.168	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]O)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]O)(CC[6a]HN){1|C<4>}	H(CC[5a]C[6a]N)	106.4390	0.000	1	106.4390	0.000	1	106.3153	0.168	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CC[6a]HN){3|C<3>}	H(CC[5a]C[6a]N)	106.4590	0.369	3	106.4590	0.136	3	106.3153	0.168	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	106.6440	0.000	1	106.6440	0.000	1	106.3153	0.168	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]HN){1|C<3>,1|C<4>}	H(CC[5a]C[6a]N)	106.1880	0.000	1	106.1880	0.000	1	106.3153	0.168	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCC)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CC[6a]HN){4|C<3>}	H(CC[5a]C[6a]N)	105.8890	0.000	1	105.8890	0.000	1	106.6666	1.529	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCH)(H)	C[5a](C[5a]C[5a]N)(N[5a]C[5a]H)(CC[6a]HN){1|C<3>,1|H<1>}	H(CC[5a]C[6a]N)	107.2530	0.000	1	107.2530	0.000	1	106.6666	1.529	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NCS)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	106.6355	0.265	2	106.6355	0.070	2	106.6666	1.529	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	105.9890	0.000	1	105.9890	0.000	1	106.6666	1.529	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]C)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]N[5a]C)(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	104.9330	0.000	1	104.9330	0.000	1	106.6666	1.529	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CC[6a]HN){2|C<3>}	H(CC[5a]C[6a]N)	106.8440	0.000	1	106.8440	0.000	1	106.6666	1.529	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CC[6a]HN){2|H<1>}	H(CC[5a]C[6a]N)	109.1540	0.000	1	109.1540	0.000	1	106.6666	1.529	8	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HN)	H(CC[5a]C[6a]N)	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(NC[6a]H)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]HN){1|H<1>,4|C<3>}	H(CC[5a]C[6a]N)	106.5200	0.000	1	106.5200	0.000	1	106.5200	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:N[6]-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(N[6]C[6]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]N[6]H)	H(CC[5a]C[6a]N[6])	C(C[5a]N[5a,6a]C[5a])(C[6a]C[6a]2)(N[6]C[6]2)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C[6a])(CC[6a]N[6]H){1|H<1>,5|C<3>}	H(CC[5a]C[6a]N[6])	107.2510	0.000	1	107.2510	0.000	1	107.2510	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:N-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CN)	104.4100	0.000	1	104.4100	0.000	1	104.4100	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:N-3:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]N[5a])(NC[6a]C)(CNO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHN){2|H<1>}	H(CC[5a]CN)	108.2430	0.000	1	108.2430	0.000	1	108.2430	0.000	1	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[5a]-3:N[6]-3:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH)	H(CC[5a]N[6]C)	C(C[5a]C[5a,6a]C[5a])(N[6]C[6]2)(CNO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CN[6]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]N[6]C)	106.5680	0.513	2	106.5680	0.264	2	106.5680	0.264	2	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[6a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]2H){1|C<3>,1|H<1>}	H(CC[5a]C[6a]2)	104.5310	0.086	2	104.5310	0.007	2	105.4157	2.352	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:3:4:	4:	C[6a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[6a]C[6a]O[6a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]2H)	H(CC[5a]C[6a]2)	C(C[6a]C[6a]O[6a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]O[5a]O)(CC[6a]2H){1|H<1>,2|C<3>}	H(CC[5a]C[6a]2)	107.1850	0.000	1	107.1850	0.000	1	105.4157	2.352	3	106.7109	1.416	139	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:2:	4:	C[5a]-3:C[5a]-3:C[6]-3:H-1:	C[5a]-3:C-4:S[5a]-2:	C-4:	C(C[5a]C[5a]S[5a])2(C[6]C[6]N[6])(H)	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6]H)(S[5a]C[5a])	H(CC[5a]2C[6])	C(C[5a]C[5a]S[5a])2(C[6]C[6]N[6])(H)	C[5a](C[5a]C[5a]Pd)(CC[5a]C[6]H)(S[5a]C[5a]){1|Br<1>,1|H<1>}	H(CC[5a]2C[6])	108.0720	0.000	1	108.0720	0.000	1	108.0720	0.000	1	107.0414	0.502	5	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:2:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6]-3:C-4:S[5a]-2:	C-4:	C(C[5a]C[5a,6]S[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6]C[5a,6]O[6])(CC[5a]C[6a]H)(S[5a]C[5a])	H(CC[5a]2C[6a])	C(C[5a]C[5a,6]S[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6]C[5a,6]O[6])(CC[5a]C[6a]H)(S[5a]C[5a]){1|C<4>,1|I<1>,1|O<2>}	H(CC[5a]2C[6a])	107.1950	0.057	2	107.1950	0.003	2	107.1950	0.003	2	107.0414	0.502	5	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:2:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:N[5a]-2:	C-4:	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(CC[5a]C[6a]H)(N[5a]C[5a])	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]N[5a,6a]C[6a])(CC[5a]C[6a]H)(N[5a]C[5a]){1|H<1>,3|C<3>}	H(CC[5a]2C[6a])	106.3725	0.030	2	106.3725	0.001	2	106.3725	0.001	2	107.0414	0.502	5	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H)	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]C[5])	106.1140	0.000	1	106.1140	0.000	1	106.1140	0.000	1	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5]-3:C[6a]-3:H-1:	C[5a]-3:C-4:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C[6a])(CC[6a]C[5]H)(N[5a]C[5a]H)	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a]C[6a])(CC[6a]C[5]H)(N[5a]C[5a]H){4|C<3>}	H(CC[5a]C[6a]C[5])	105.9660	0.072	2	105.9660	0.005	2	105.9660	0.005	2	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5]-3:C[6a]-3:H-1:	N[5a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Mn)(CC[6a]C[5]H)(C[5a]C[5a]H)	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5])(C[6a]C[6a]2)(H)	C[5a](N[5a]C[5a]Mn)(CC[6a]C[5]H)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(CC[5a]C[6a]C[5])	104.8415	4.627	2	104.8415	21.405	2	104.8415	21.405	2	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,5a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,5a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a,5a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,5a]N[5a,5a]N[5a])(CC[5a]C[6a]H)(C[5a]N[5a]C){2|C<3>}	H(CC[5a]2C[6a])	107.1855	0.103	2	107.1855	0.011	2	107.1855	0.011	2	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){1|H<1>,3|C<3>}	H(CC[5a]2C[6a])	106.8835	0.105	2	106.8835	0.011	2	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){1|H<1>,3|C<3>}	H(CC[5a]2C[6a])	105.4000	0.000	1	105.4000	0.000	1	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(CC[5a]2C[6a])	106.5680	0.000	1	106.5680	0.000	1	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2C[6a])	105.8260	0.344	2	105.8940	0.068	25	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	H(CC[5a]2C[6a])	105.9000	0.261	23	105.8940	0.068	25	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2C[6a])	106.7228	0.235	4	106.7127	0.075	24	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]2C[6a])	107.1890	0.000	1	106.7127	0.075	24	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])2(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[6a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(CC[5a]2C[6a])	106.6856	0.272	19	106.7127	0.075	24	106.3055	0.253	53	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[6a]-3:C[6]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[6]H)(C[5a]N[5a]C)	H(CC[5a]C[6a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6]C[6]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[6]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C[6])	104.2010	0.000	1	104.2010	0.000	1	104.2010	0.000	1	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	3:4:3:	4:	C[5a]-3:C[6a]-3:N[5a]-3:H-1:	C[5a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C[6a])(CC[6a]N[5a]H)(C[5a]N[5a]H)	H(CC[5a]C[6a]N[5a])	C(C[5a]C[5a]2)(C[6a]C[6a]2)(N[5a]C[5a]2)(H)	C[5a](C[5a]C[5a]C[6a])(CC[6a]N[5a]H)(C[5a]N[5a]H){2|C<3>,2|H<1>}	H(CC[5a]C[6a]N[5a])	105.7200	0.000	1	105.7200	0.000	1	105.7200	0.000	1	106.2292	0.739	62	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	C[5a]-3:C[5a]-3:C[6]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C-4:	C(C[5a]C[5a]S[5a])2(C[6]C[6]N[6])(H)	C[5a](CC[5a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(CC[5a]2C[6])	C(C[5a]C[5a]S[5a])2(C[6]C[6]N[6])(H)	C[5a](CC[5a]C[6]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|Br<1>,1|H<1>}	H(CC[5a]2C[6])	108.0770	0.000	1	108.0770	0.000	1	108.0770	0.000	1	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-2:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]O[5a])	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]O[5a]){1|H<1>}	H(CC[5a]2C[6a])	105.3800	0.000	1	105.3800	0.000	1	105.3800	0.000	1	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:O[5a]-2:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(O[5a]C[5a]){2|H<1>}	H(CC[5a]2C[6a])	107.8320	0.000	1	107.8320	0.000	1	107.8320	0.000	1	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<3>,1|H<1>}	H(CC[5a]2C[6a])	106.7507	0.456	3	106.7507	0.208	3	106.7507	0.208	3	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	C[5a]-3:C[6a]-3:C[5]-3:H-1:	C-4:C[5a]-3:O[5a]-2:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<4>,1|H<1>}	H(CC[5a]C[6a]C[5])	107.0553	0.648	4	107.0553	0.420	4	107.0553	0.420	4	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	C[5a]-3:C[6a]-3:C[5]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(C[5]C[5]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	H(CC[5a]C[6a]C[5])	107.4140	0.242	2	107.4140	0.058	2	107.4140	0.058	2	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	C[5a]-3:N[5]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-2:	C-4:	C(C[5a]C[5a]N[5a])(N[5]B[5]C[5])(C[6a]C[6a]2)(H)	C[5a](CC[6a]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(CC[5a]C[6a]N[5])	C(C[5a]C[5a]N[5a])(N[5]B[5]C[5])(C[6a]C[6a]2)(H)	C[5a](CC[6a]N[5]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	H(CC[5a]C[6a]N[5])	106.3580	0.000	1	106.3580	0.000	1	106.3580	0.000	1	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:2:	4:	N[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-2:	C-4:	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](CC[6a]N[5a]H)(C[5a]N[5a]H)(N[5a]N[5a])	H(CC[5a]C[6a]N[5a])	C(N[5a]C[5a,6a]N[5a])(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(H)	C[5a](CC[6a]N[5a]H)(C[5a]N[5a]H)(N[5a]N[5a]){1|C<4>}	H(CC[5a]C[6a]N[5a])	107.0770	0.057	2	107.0770	0.003	2	107.0770	0.003	2	107.0068	0.513	15	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(C[6a]C[6a]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a]N[5a])(C[5]Se[5]C[5])(C[6a]C[6a]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(CC[5a]C[6a]C[5])	106.2595	0.148	2	106.2595	0.022	2	106.2595	0.022	2	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]O[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(C[5a]O[5a]C){1|C<3>}	H(CC[5a]2C[6a])	106.8880	0.140	2	106.8880	0.020	2	106.2735	0.342	10	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	H(CC[5a]2C[6a])	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>,1|H<1>}	H(CC[5a]2C[6a])	105.6335	0.182	2	105.6162	0.021	4	106.2735	0.342	10	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O)	H(CC[5a]2C[6a])	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]C)(C[5a]N[5a]O){1|C<3>}	H(CC[5a]2C[6a])	105.5990	0.170	2	105.6162	0.021	4	106.2735	0.342	10	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N)	H(CC[5a]2C[6a])	C(C[5a]C[5a]2)2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]N[5a]H)(C[5a]N[5a]N){1|C<3>}	H(CC[5a]2C[6a])	106.6235	0.089	4	106.6235	0.008	4	106.2735	0.342	10	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2C[6a])	106.7787	0.383	3	106.7787	0.147	3	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]C)(N[5a]C[5a]H){2|C<4>}	H(CC[5a]2C[6a])	107.3815	0.019	2	107.3815	0.000	2	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){1|C<3>,1|H<1>}	H(CC[5a]2C[6a])	107.3952	0.281	10	107.4199	0.068	12	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]C){2|H<1>}	H(CC[5a]2C[6a])	107.5435	0.046	2	107.4199	0.068	12	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2C[6a])	106.7044	0.116	8	106.7419	0.633	34	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(CC[5a]2C[6a])	106.7535	0.912	26	106.7419	0.633	34	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<4>,1|H<1>}	H(CC[5a]2C[6a])	106.3664	0.747	10	106.6049	1.956	14	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]N[6a])(H)	C[5a](CC[5a]C[6a]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(CC[5a]2C[6a])	107.2010	2.478	4	106.6049	1.956	14	106.8590	0.829	65	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Cu)(C[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Cu)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2C[6a])	106.9327	1.057	8	106.9327	1.118	8	106.7409	2.965	16	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Mn)(C[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Mn)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2C[6a])	105.7687	3.191	4	105.7687	10.181	4	106.7409	2.965	16	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Ni)(C[5a]C[5a]C)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Ni)(C[5a]C[5a]C){1|C<3>,1|C<4>}	H(CC[5a]2C[6a])	107.2995	0.586	2	107.2995	0.344	2	106.7409	2.965	16	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:3:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[6a]-3:H-1:	C-4:N[5a]-3:C[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Ni)(C[5a]C[5a]H)	H(CC[5a]2C[6a])	C(C[5a]C[5a]N[5a])2(C[6a]C[6a]2)(H)	C[5a](CC[5a]C[6a]H)(N[5a]C[5a]Ni)(C[5a]C[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2C[6a])	107.3595	0.554	2	107.3595	0.307	2	106.7409	2.965	16	106.7628	1.132	93	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CCl3)(H)	C[5a](N[5a]C[5a])(N[5a]O[5a])(CC[6a]CH){1|C<4>}	H(CC[5a]C[6a]C)	106.0250	0.139	2	106.0250	0.019	2	106.4737	0.614	3	107.0160	0.888	5	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CH3)(H)	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]N[5a]2)(C[6a]C[6a]2)(CH3)(H)	C[5a](N[5a]C[5a,5a])(N[5a]N[5a,5a])(CC[6a]CH){1|C<3>,1|S<2>}	H(CC[5a]C[6a]C)	107.3710	0.000	1	107.3710	0.000	1	106.4737	0.614	3	107.0160	0.888	5	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]N[5a]O[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CC[6a]CH){1|C<4>,1|N<3>}	H(CC[5a]C[6a]C)	108.0740	0.000	1	108.0740	0.000	1	108.0740	0.000	1	107.0160	0.888	5	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	2:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]N[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CC[6a]CH){1|C<3>,1|N<2>}	H(CC[5a]C[6a]C)	107.5850	0.000	1	107.5850	0.000	1	107.5850	0.000	1	107.0160	0.888	5	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CC[6a]N)(CCHH)(H)	C[5a](C[5a]C[5a,6a]O)(S[5a]C[5a,6a])(CCCH){2|C<3>}	H(CC[5a]CC)	107.0110	0.000	1	107.0110	0.000	1	107.0110	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a,6]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6]S[5a])2(CCHH)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6]S[5a])2(CCHH)(H)	C[5a](C[5a,6]C[5a,6]O[6])(S[5a]C[5a])(CC[5a]CH){1|C<4>,1|I<1>,1|O<2>}	H(CC[5a]2C)	106.7540	0.092	2	106.7540	0.008	2	106.7540	0.008	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CC[5a]CH){1|C<4>,1|H<1>}	H(CC[5a]2C)	108.6820	0.000	1	108.6820	0.000	1	108.6820	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])2(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a]O[5a])2(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	H(CC[5a]2C)	107.1240	0.007	2	107.1240	0.000	2	107.1240	0.000	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a]N[5a])(C[5a]N[5a]2)(CC[6a]HH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	H(CC[5a]2C)	108.6540	0.000	1	108.6540	0.000	1	108.1570	2.619	5	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(CCCH)(H)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]N[5a]2)2(CCCH)(H)	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CC[5a]CH){2|H<1>}	H(CC[5a]2C)	109.6270	0.025	2	109.6270	0.001	2	108.1570	2.619	5	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(CCHH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]N[5a]2)2(CCHH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CC[5a]CH){2|C<3>}	H(CC[5a]2C)	106.4385	0.023	2	106.4385	0.001	2	108.1570	2.619	5	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[5a]-3:N-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)2(NH3)(H)	C[5a](N[5a]N[5a]Pd)(N[5a]N[5a])(CC[5a]HN)	H(CC[5a]2N)	C(C[5a]N[5a]2)2(NH3)(H)	C[5a](N[5a]N[5a]Pd)(N[5a]N[5a])(CC[5a]HN)	H(CC[5a]2N)	109.1220	0.068	2	109.1220	0.005	2	109.1220	0.005	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:B-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(BHHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]BH)	H(CC[5a]C[6a]B)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(BHHN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]BH){1|C<3>,1|C<4>}	H(CC[5a]C[6a]B)	108.0820	0.000	1	108.0820	0.000	1	108.0820	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH){1|S<4>}	H(CC[5a]C[6a]C)	107.4790	0.000	1	107.4790	0.000	1	107.4790	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH){1|C<3>,1|H<1>}	H(CC[5a]C[6a]C)	107.2690	0.000	1	107.2690	0.000	1	106.4862	1.836	8	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	107.1530	0.096	2	107.1530	0.009	2	106.4862	1.836	8	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	107.5380	0.000	1	107.5380	0.000	1	106.4862	1.836	8	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CC)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	104.1440	0.000	1	104.1440	0.000	1	106.4862	1.836	8	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	105.7530	1.806	2	105.7530	3.261	2	106.4862	1.836	8	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6a]CH){1|C<3>,1|H<1>}	H(CC[5a]C[6a]C)	107.1270	0.000	1	107.1270	0.000	1	106.4862	1.836	8	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]N[5a]S)(S[5a]C[5a])(CC[6a]CH){1|H<1>,1|O<1>}	H(CC[5a]C[6a]C)	106.3140	0.000	1	106.3140	0.000	1	106.5602	1.066	5	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]N[5a]O)(S[5a]C[5a])(CC[6a]CH){1|C<3>}	H(CC[5a]C[6a]C)	106.5780	0.000	1	106.5780	0.000	1	106.5602	1.066	5	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CF3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CF3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	104.9660	0.000	1	104.9660	0.000	1	106.5602	1.066	5	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]S[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	107.4715	0.032	2	107.4715	0.001	2	106.5602	1.066	5	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]N[5a,5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CC[6a]CH){1|C<3>,1|S<2>}	H(CC[5a]C[6a]C)	107.6890	0.000	1	107.6890	0.000	1	107.6890	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:P-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(PO3)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HP)	H(CC[5a]C[6a]P)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(PO3)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]HP){2|C<3>}	H(CC[5a]C[6a]P)	107.2180	0.000	1	107.2180	0.000	1	107.2180	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a])(CC[6a]HS){2|C<3>,2|C<4>}	H(CC[5a]C[6a]S)	104.9510	0.000	1	104.9510	0.000	1	106.0000	0.927	3	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CC[6a]HS){2|C<3>}	H(CC[5a]C[6a]S)	106.2060	0.000	1	106.2060	0.000	1	106.0000	0.927	3	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]HS){1|C<3>}	H(CC[5a]C[6a]S)	106.8430	0.000	1	106.8430	0.000	1	106.0000	0.927	3	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CC[6a]HS){1|C<3>,1|C<4>}	H(CC[5a]C[6a]S)	106.2920	0.000	1	106.2920	0.000	1	106.3770	0.014	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CC[6a]HS){3|C<3>}	H(CC[5a]C[6a]S)	106.4620	0.000	1	106.4620	0.000	1	106.3770	0.014	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]O[5a])(NC[5]H)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	H(CC[5a]CN)	109.3260	0.000	1	109.3260	0.000	1	108.2330	0.928	3	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]O[5a])(NC[6a]C)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	H(CC[5a]CN)	107.6865	0.252	2	107.6865	0.064	2	108.2330	0.928	3	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHN){2|H<1>}	H(CC[5a]CN)	107.9630	0.199	2	107.9630	0.040	2	107.7983	0.101	3	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]N[5a]Cl)(S[5a]C[5a])(CCHN){1|Cl<1>}	H(CC[5a]CN)	107.4690	0.000	1	107.4690	0.000	1	107.7983	0.101	3	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N[5]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]CH)	H(CC[5a]N[5]C)	C(C[5a]C[5a]O[5a])(N[5]C[5]N[5])(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[5]CH){2|H<1>}	H(CC[5a]N[5]C)	107.5650	0.000	1	107.5650	0.000	1	107.5650	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N[5]-3:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5]C[5]2)(CC3)(H)	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CN[5]CH)	H(CC[5a]N[5]C)	C(C[5a]N[5a]2)(N[5]C[5]2)(CC3)(H)	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CN[5]CH){1|H<1>,2|C<4>}	H(CC[5a]N[5]C)	105.4140	0.000	1	105.4140	0.000	1	105.4140	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N[6]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	H(CC[5a]N[6]C)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){2|H<1>}	H(CC[5a]N[6]C)	106.2460	0.000	1	106.2460	0.000	1	106.8585	0.750	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N[6]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH)	H(CC[5a]N[6]C)	C(C[5a]C[5a]O[5a])(N[6]C[6]2)(CC[5a]HO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CN[6]CH){1|C<4>,1|H<1>}	H(CC[5a]N[6]C)	107.4710	0.000	1	107.4710	0.000	1	106.8585	0.750	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[5a]-3:N[6a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(CH3)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH)	H(CC[5a]N[6a]C)	C(C[5a]C[5a]S[5a])(N[6a]C[6a]2)(CH3)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CN[6a]CH){2|C<3>}	H(CC[5a]N[6a]C)	105.2380	0.000	1	105.2380	0.000	1	105.2380	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[6a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]N[5a])(CH3)(H)	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6a]CH){1|S<4>}	H(CC[5a]C[6a]C)	107.5010	0.000	1	107.5010	0.000	1	107.5010	0.000	1	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:2:4:	4:	C[6a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[6a]C[6a,6a]C[6a])(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	105.9095	0.262	2	105.9095	0.069	2	105.9095	0.069	2	107.0967	1.551	49	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CC[6a]O)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	108.0330	0.034	2	108.0330	0.001	2	108.0330	0.001	2	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CC[6a]O)(CCCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCCH){1|C<3>}	H(CC[5a]CC)	108.2710	0.000	1	108.2710	0.000	1	108.2710	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CC[6a]O)(CCCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(CC[5a]CC)	108.9620	0.000	1	108.9620	0.000	1	108.9620	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2C)	107.2740	0.529	2	107.2740	0.280	2	106.8982	0.411	5	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2C)	107.4190	0.000	1	107.4190	0.000	1	106.8982	0.411	5	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5a]CH){2|C<3>,2|H<1>}	H(CC[5a]2C)	106.2820	0.000	1	106.2820	0.000	1	106.8982	0.411	5	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])2(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){2|C<3>,2|H<1>}	H(CC[5a]2C)	106.2420	0.000	1	106.2420	0.000	1	106.8982	0.411	5	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[5a]CH){2|C<3>}	H(CC[5a]2C)	107.2735	0.448	2	107.2735	0.200	2	106.6114	0.569	7	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	H(CC[5a]2C)	107.4500	0.000	1	107.4500	0.000	1	106.6114	0.569	7	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[5a]CH){2|C<3>}	H(CC[5a]2C)	105.7320	0.038	2	105.7320	0.001	2	106.6114	0.569	7	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]C[5a]N[5a])2(CCHH)(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CC[5a]CH){1|C<3>,1|C<4>}	H(CC[5a]2C)	106.4095	0.033	2	106.4095	0.001	2	106.6114	0.569	7	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[5a]-3:C-4:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])2(CN[6a]HH)(H)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH)	H(CC[5a]2C)	C(C[5a]N[5a,6a]C[5a])2(CN[6a]HH)(H)	C[5a](N[5a,6a]B[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]2C)	108.3505	0.456	2	108.3505	0.208	2	108.3505	0.208	2	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(CHHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]2)(C[6a]C[6a]2)(CHHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a,6a]N[5a,6a]C[6a])(CC[6a]CH){1|H<1>,5|C<3>}	H(CC[5a]C[6a]C)	106.7550	0.072	2	106.7550	0.005	2	106.7550	0.005	2	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[6a]C)	107.6860	0.000	1	107.6860	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCCN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	106.8530	0.325	2	106.8530	0.106	2	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH){2|H<1>,4|C<3>}	H(CC[5a]C[6a]C)	107.4900	0.000	1	107.4900	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	106.6230	0.000	1	106.6230	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|Si<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]C)	107.5730	0.000	1	107.3470	0.102	2	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	107.1210	0.000	1	107.3470	0.102	2	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]P)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	106.4530	0.000	1	106.4530	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CCHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	106.5565	0.791	4	106.5565	0.626	4	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[5]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[5]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]C)	106.6860	0.547	2	106.6860	0.300	2	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	108.0180	0.000	1	108.0180	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(CC[5a]C[6a]C)	105.9700	0.000	1	105.9700	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	107.5130	0.000	1	107.5130	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]CH){2|H<1>,4|C<3>}	H(CC[5a]C[6a]C)	106.5810	0.296	3	106.5810	0.088	3	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Br)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	107.6210	0.000	1	107.6210	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	107.5980	0.222	2	107.5980	0.049	2	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]C)	107.3475	0.032	2	107.7282	0.296	5	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C)	107.9820	0.592	3	107.7282	0.296	5	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]N)(CC[6a]CH){1|H<1>,3|C<3>}	H(CC[5a]C[6a]C)	105.1790	0.000	1	105.1790	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[5]CH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(CN[5]CH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6a]CH){1|H<1>,3|C<3>}	H(CC[5a]C[6a]C)	107.9700	0.000	1	107.9700	0.000	1	107.0700	0.585	30	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]C)(CC[6a]CH){1|C<3>}	H(CC[5a]C[6a]C)	107.5200	0.000	1	107.5200	0.000	1	106.6866	0.681	10	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>,1|H<1>}	H(CC[5a]C[6a]C)	107.0665	0.299	2	107.0665	0.089	2	106.6866	0.681	10	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	H(CC[5a]C[6a]C)	106.5180	0.570	2	106.5180	0.325	2	106.6866	0.681	10	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CCHN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	H(CC[5a]C[6a]C)	107.2830	0.000	1	107.2830	0.000	1	106.6866	0.681	10	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){1|C<3>}	H(CC[5a]C[6a]C)	105.6290	1.409	2	106.0847	1.615	3	106.6866	0.681	10	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.9960	0.000	1	106.0847	1.615	3	106.6866	0.681	10	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(CHHO)(H)	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	106.6400	0.000	1	106.6400	0.000	1	106.6866	0.681	10	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]C[5a,6a]O)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.2600	0.000	1	106.2600	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	105.7520	0.000	1	105.7520	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]H)(CC[6a]CH){2|C<4>}	H(CC[5a]C[6a]C)	107.1880	0.000	1	107.1880	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.3310	1.172	3	106.3310	1.374	3	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	107.2060	0.000	1	107.2060	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	108.9140	0.000	1	108.9140	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	107.6710	0.658	2	107.6710	0.432	2	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CCHN)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	108.0030	0.000	1	108.0030	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	107.7805	0.265	2	107.7805	0.070	2	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]CH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CC[6a]CH){2|H<1>}	H(CC[5a]C[6a]C)	107.8100	0.000	1	107.8100	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CC[6a]HH)(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]C[5a,6a]C)(CC[6a]CH){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]C[6a]C)	105.5690	0.000	1	105.5690	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CH3)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.4890	0.000	1	106.4890	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.6470	0.000	1	106.6470	0.000	1	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(CCCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]N[6a])(CCCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>}	H(CC[5a]C[6a]C)	107.4195	0.472	2	107.4195	0.222	2	107.0828	0.950	19	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]N[5a,6]C[5a])(C[6a]C[6a]2)(CC[6a]2H)(H)	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CC[6a]CH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]C[6a]C)	107.7110	0.000	1	107.7110	0.000	1	107.7110	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(CHHN)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[6a]CH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]C)	106.9950	0.000	1	106.9950	0.000	1	106.9950	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:C[6]-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C[6]H)	H(CC[5a]C[6a]C[6])	C(C[5a]C[5a,6a]C[5a])(C[6a]C[6a]2)(C[6]C[6]2H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CC[6a]C[6]H){2|H<1>,4|C<3>}	H(CC[5a]C[6a]C[6])	106.8500	0.000	1	106.8500	0.000	1	106.8500	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:S-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]2)(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CC[6a]HS){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[6a]S)	105.5550	0.000	1	105.5550	0.000	1	105.5550	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:C[6a]-3:S-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS)	H(CC[5a]C[6a]S)	C(C[5a]C[5a]N[5a])(C[6a]C[6a]2)(SC[6a]OO)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]H)(CC[6a]HS){3|C<3>}	H(CC[5a]C[6a]S)	107.6030	0.000	1	107.6030	0.000	1	107.6030	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:N-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]N[5a])(NC[6a]H)(CCHH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHN){2|C<3>}	H(CC[5a]CN)	108.2650	0.000	1	108.2650	0.000	1	108.2650	0.000	1	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[5a]-3:N[5]-3:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(N[5]C[5]P[5])(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CN[5]CH)	H(CC[5a]N[5]C)	C(C[5a]C[5a,6a]C[5a])(N[5]C[5]P[5])(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CN[5]CH){1|H<1>,2|C<3>}	H(CC[5a]N[5]C)	108.1225	0.342	2	108.1225	0.117	2	108.1225	0.117	2	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[6a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6,6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	107.4660	0.000	1	107.4660	0.000	1	106.9095	0.619	2	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	C[6a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6a]CH){2|C<3>}	H(CC[5a]C[6a]C)	106.3530	0.000	1	106.3530	0.000	1	106.9095	0.619	2	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:3:4:	4:	N[5a]-3:C[5a]-3:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH)	H(CC[5a]N[5a]C)	C(N[5a]C[5a,6a]C[5a])(C[5a]C[5a]N[5a])(CC[6]HH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CN[5a]CH){2|C<3>}	H(CC[5a]N[5a]C)	106.7105	0.009	2	106.7105	0.000	2	106.7105	0.000	2	107.0801	0.740	91	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	3:4:3:	4:	C[5a]-3:C[5a]-3:C[4]-4:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])2(C[4]C[4]N[4]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[4]H)(C[5a]N[5a]C)	H(CC[5a]2C[4])	C(C[5a]C[5a,6a]C[5a])2(C[4]C[4]N[4]H)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[5a]C[4]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	H(CC[5a]2C[4])	104.8390	0.000	1	104.8390	0.000	1	104.8390	0.000	1	104.8390	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[5]-4:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]2C[5])	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){1|C<3>,1|H<1>}	H(CC[5a]2C[5])	106.9780	0.016	2	106.8785	0.006	6	106.8785	0.006	6	106.8785	0.006	6	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:3:4:1:	4:3:3:	4:	C[5a]-3:C[5a]-3:C[5]-4:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5a]2C[5])	C(C[5a]C[5a]N[5a])2(C[5]C[5]2Co)(H)	C[5a](CC[5a]C[5]H)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(CC[5a]2C[5])	106.8287	0.015	4	106.8785	0.006	6	106.8785	0.006	6	106.8785	0.006	6	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:Br-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH)	H(CC[5a]BrC)	C(C[5a]N[5a]S[5a])(CC[6a]BrH)(Br)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CBrCH){2|C<3>}	H(CC[5a]BrC)	109.2440	0.000	1	109.2440	0.000	1	109.2440	0.000	1	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|H<1>,1|N<3>}	H(CC[5a]CH)	109.1715	0.019	2	108.9715	0.054	4	108.9049	0.280	18	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCHH){1|Pd<4>,1|C<3>}	H(CC[5a]CH)	108.7715	0.023	2	108.9715	0.054	4	108.9049	0.280	18	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHO)(H)2	C[5a](N[5a]C[5a])(N[5a]S[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHO)(H)2	C[5a](N[5a]C[5a])(N[5a]S[5a])(CCHH){1|N<3>}	H(CC[5a]CH)	108.8600	0.641	12	108.8600	0.411	12	108.9049	0.280	18	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]N[5a])2(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]N[5a])2(CCHH){1|Pt<4>}	H(CC[5a]CH)	109.0415	0.039	2	109.0415	0.002	2	108.9049	0.280	18	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.2187	0.220	11	109.2187	0.048	11	108.6482	1.156	26	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.9203	0.208	3	108.9203	0.043	3	108.6482	1.156	26	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	107.8770	1.361	4	107.9101	2.117	10	108.6482	1.156	26	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]O[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	107.9322	1.642	6	107.9101	2.117	10	108.6482	1.156	26	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CF3)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]O[5a])(CF3)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.7920	0.034	2	108.7920	0.001	2	108.6482	1.156	26	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC3)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CC3)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.6350	0.011	2	108.6350	0.000	2	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CCCH)(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CCCH)(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	108.2570	0.091	4	108.2570	0.008	4	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.2800	0.000	1	108.2800	0.000	1	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.3180	0.023	2	109.3180	0.001	2	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<2>}	H(CC[5a]CH)	108.5075	0.029	2	108.4615	0.003	4	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CCHH)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	H(CC[5a]CH)	108.4155	0.023	2	108.4615	0.003	4	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CCHO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CCHO)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.5402	1.213	6	108.5402	1.472	6	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]HO)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CC[6a]HO)(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.0040	0.024	2	109.0040	0.001	2	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a,5a])(S[5a]C[5a,5a])(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	107.4505	0.296	2	107.4505	0.088	2	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a,6a])(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	109.0430	0.052	2	109.0430	0.003	2	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<2>}	H(CC[5a]CH)	108.6822	0.325	4	108.8716	0.154	9	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CH3)(H)2	C[5a](N[5a]N[5a])(S[5a]C[5a])(CCHH){1|N<3>}	H(CC[5a]CH)	109.0230	0.405	5	108.8716	0.154	9	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CHHS)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]S[5a])(CHHS)(H)2	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	107.7775	1.375	2	107.7775	1.892	2	108.5749	0.505	36	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:N[6]-4:H-1:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a])2(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a])2(CN[6]HH){1|H<1>}	H(CC[5a]N[6]H)	109.0524	0.194	7	109.0524	0.037	7	109.0524	0.037	7	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(PO3)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHP)	H(CC[5a]HP)	C(C[5a]N[5a]O[5a])(PO3)(H)2	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CHHP){2|C<3>}	H(CC[5a]HP)	107.6090	1.631	2	107.6090	2.659	2	107.6090	2.659	2	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(SCOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]N[5a]O[5a])(SCOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS){1|C<4>}	H(CC[5a]HS)	108.5730	0.014	2	108.5730	0.000	2	108.6350	0.006	4	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	2:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(SNOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]N[5a]O[5a])(SNOO)(H)2	C[5a](N[5a]N[5a])(O[5a]C[5a])(CHHS){1|C<4>}	H(CC[5a]HS)	108.6970	0.041	2	108.6970	0.002	2	108.6350	0.006	4	108.6830	0.636	94	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:Br-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH)	H(CC[5a]BrC)	C(C[5a]C[5a]O[5a])(CBrCH)(Br)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CBrCH){1|H<1>,1|N<3>}	H(CC[5a]BrC)	108.7940	0.000	1	108.7940	0.000	1	108.7940	0.000	1	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C[5a](C[5,5a]N[5,5a]C[5])(N[5a]N[5a])(CCHH){1|C<3>,2|C<4>}	H(CC[5a]CH)	109.1920	0.027	2	109.1920	0.001	2	109.1920	0.001	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5,5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5,5a]S[5a])(CH3)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5,5a]S[5a])(CH3)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(S[5a]C[5a])(CCHH){1|O<2>,2|C<3>,2|H<1>}	H(CC[5a]CH)	108.7643	0.177	3	108.7643	0.031	3	108.7643	0.031	3	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]N[5a,6a])(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	H(CC[5a]CH)	109.0770	0.000	1	109.0770	0.000	1	108.6404	0.158	7	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]N[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]N[6a])(N[5a]N[5a])(CCHH){1|C<4>,2|C<3>}	H(CC[5a]CH)	108.6145	0.482	4	108.6145	0.233	4	108.6404	0.158	7	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(CC[6a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]N[5a])(CC[6a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]N[5a])(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.4740	0.033	2	108.4740	0.001	2	108.6404	0.158	7	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]S[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]S[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]2)(S[5a]C[5a])(CCHH){1|C<4>,3|C<3>}	H(CC[5a]CH)	107.8425	0.412	4	107.8425	0.170	4	107.8425	0.170	4	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]CH)	108.5327	1.087	4	108.5327	1.181	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCHH){3|C<3>}	H(CC[5a]CH)	108.9000	0.000	1	108.9000	0.000	1	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.1390	2.650	2	108.4232	2.449	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.7075	0.013	2	108.4232	2.449	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	109.1614	0.152	7	109.1614	0.023	7	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]S)(N[5a]N[5,5a])(CCHH){2|C<4>}	H(CC[5a]CH)	108.6945	0.026	2	108.6945	0.001	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6]H)(N[5a]N[5a,6])(CCHH){1|C<3>,1|O<2>}	H(CC[5a]CH)	108.7270	0.016	3	108.7270	0.000	3	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a])(CCHH){1|C<4>,1|N<2>,1|N<3>,1|S<2>}	H(CC[5a]CH)	108.8765	0.030	2	108.8765	0.001	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C[6])(N[5a]N[5a])(CCHH){1|C<4>,1|N<3>,2|N<2>}	H(CC[5a]CH)	108.9345	0.005	2	108.9345	0.000	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	108.8600	0.261	4	108.9975	0.152	11	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.0760	0.446	7	108.9975	0.152	11	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>,1|N<3>}	H(CC[5a]CH)	108.5755	0.950	4	108.5499	0.408	8	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|N<3>,2|C<3>}	H(CC[5a]CH)	108.5242	0.221	4	108.5499	0.408	8	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.2638	0.081	4	109.2638	0.007	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<2>}	H(CC[5a]CH)	108.5955	0.013	2	108.7512	0.870	64	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.9334	0.344	8	108.7512	0.870	64	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	108.7277	1.026	52	108.7512	0.870	64	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CCHH){1|S<4>}	H(CC[5a]CH)	108.7890	0.049	2	108.7512	0.870	64	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]I)(N[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	107.9290	0.157	2	107.9290	0.025	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]S[5a])(N[5a]C[5a])(CCHH){3|C<3>}	H(CC[5a]CH)	108.8905	0.013	2	108.8905	0.000	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(N[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.0185	0.032	2	109.0185	0.001	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.9370	0.030	2	108.9370	0.001	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.8325	0.019	2	109.1399	1.353	22	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	109.5501	0.745	10	109.1399	1.353	22	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|F<1>,1|H<1>}	H(CC[5a]CH)	109.1880	0.025	2	109.1399	1.353	22	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.6919	1.687	8	109.1399	1.353	22	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	109.1135	0.028	2	109.1135	0.001	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6]CH)(H)2	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6]CH)(H)2	C[5a](C[5a]O[5a]H)(N[5a]C[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	108.0745	1.490	2	108.0745	2.220	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|O<2>}	H(CC[5a]CH)	108.1395	0.015	2	108.1395	0.000	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.2220	0.018	2	109.2220	0.000	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	108.1540	0.047	2	108.1540	0.002	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	108.1707	0.596	4	108.1707	0.356	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]N)(N[5a]O[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	109.7475	0.016	2	109.7475	0.000	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|C<4>,1|O<2>}	H(CC[5a]CH)	108.6877	0.139	4	108.6877	0.019	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	108.0623	0.154	3	108.0623	0.024	3	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.8727	0.617	4	109.8727	0.381	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	107.1670	0.701	2	107.1670	0.492	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCHH){1|Cu<5>,1|C<3>}	H(CC[5a]CH)	109.5275	0.018	2	109.5275	0.000	2	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	109.2916	1.410	18	109.2916	1.987	18	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CN[6]CH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CN[6]CH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.2355	0.309	4	108.2355	0.096	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CN[6a]CH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CN[6a]CH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	109.0897	0.375	4	109.0897	0.141	4	108.8499	0.864	199	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.9140	0.000	1	108.9140	0.000	1	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH){4|C<3>}	H(CC[5a]CH)	108.9022	0.210	5	108.9022	0.044	5	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.0095	0.021	2	108.5719	0.121	10	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.4405	0.339	4	108.5719	0.121	10	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.4845	0.297	4	108.5719	0.121	10	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.2115	0.331	4	109.2115	0.110	4	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCCO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.8996	0.154	5	108.8996	0.024	5	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCFF)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCFF)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.9115	0.008	2	108.9115	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(O[5a]C[5,5a])(CCHH){2|C<4>}	H(CC[5a]CH)	108.6155	0.049	2	108.6155	0.002	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6]H)(O[5a]C[5a,6])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.3550	0.007	2	109.3550	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.9945	4.628	2	108.9945	21.419	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(O[5a]C[5a,6a])(CCHH){4|C<3>}	H(CC[5a]CH)	109.1580	0.000	1	109.1580	0.000	1	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	109.4095	0.006	2	109.1515	0.090	4	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.8935	0.050	2	109.1515	0.090	4	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.2610	0.112	2	108.8407	0.145	6	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.6305	0.248	4	108.8407	0.145	6	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CCHH){1|H<1>}	H(CC[5a]CH)	107.9750	0.042	2	107.9750	0.002	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.0080	0.000	1	109.6579	2.076	11	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	109.0478	0.880	6	109.6579	2.076	11	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<4>,1|S<4>}	H(CC[5a]CH)	110.9855	1.275	4	109.6579	2.076	11	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.0366	0.145	9	108.8474	0.152	15	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	108.5637	0.480	6	108.8474	0.152	15	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHN)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHN)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.5710	0.016	2	108.5710	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.9375	0.060	2	108.9375	0.004	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CCHO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.2305	0.005	2	109.2305	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]2H)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.2955	0.018	2	109.2955	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]CO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.8385	0.045	2	108.8385	0.002	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]C[5]H)(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	108.7548	0.321	4	108.7548	0.103	4	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	108.9413	0.065	3	109.1784	0.108	5	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	109.5340	0.014	2	109.1784	0.108	5	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]HH)(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	109.2950	0.004	2	109.2950	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[6a]HO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CC[6a]HO)(H)2	C[5a](C[5a]N[5a]H)(O[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.7210	0.021	2	108.7210	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CF3)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CF3)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.1685	0.030	2	109.1685	0.001	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]P[6])(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]P[6])(O[5a]C[5a,6a])(CCHH){1|O<1>,2|C<3>,2|O<2>}	H(CC[5a]CH)	108.7455	0.005	2	108.7455	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]S)(O[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.9945	0.006	2	108.9945	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C[5])(O[5a]C[5a])(CCHH){1|C<3>,1|H<1>,2|C<4>}	H(CC[5a]CH)	108.2625	0.011	2	108.2625	0.000	2	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	108.7395	0.087	4	108.7395	0.008	4	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	108.9620	0.014	2	109.1293	0.084	3	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]O[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	109.4640	0.000	1	109.1293	0.084	3	108.9575	0.559	110	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(S[5a]C[5,5a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.2738	0.943	4	109.2738	0.890	4	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,5a]Br)(S[5a]C[5a,5a])(CCHH){1|C<3>,1|S<2>}	H(CC[5a]CH)	108.6860	0.013	2	108.6860	0.000	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHH){1|N<3>,3|C<3>}	H(CC[5a]CH)	108.9130	0.020	2	108.9130	0.000	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,5a]H)(S[5a]C[5a,5a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.8090	0.043	4	108.8090	0.002	4	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	108.4565	0.005	2	108.4565	0.000	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[5a])(S[5a]C[5a,6a])(CCHH){4|C<3>}	H(CC[5a]CH)	108.3045	0.040	2	108.3045	0.002	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(S[5a]C[5a,6a])(CCHH){4|C<3>}	H(CC[5a]CH)	108.9054	0.900	12	108.9054	0.810	12	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]Cl)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.9367	0.494	4	108.9367	0.244	4	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|B<3>,1|C<3>}	H(CC[5a]CH)	108.6199	0.161	8	108.6923	0.105	84	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	108.5192	0.126	6	108.6923	0.105	84	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.7154	0.345	70	108.6923	0.105	84	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<2>,1|N<2>}	H(CC[5a]CH)	108.3040	0.059	4	108.7442	0.552	8	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<2>,1|N<3>}	H(CC[5a]CH)	108.4270	0.030	2	108.7442	0.552	8	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	109.9420	0.062	2	108.7442	0.552	8	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.3874	0.408	7	108.3874	0.166	7	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<3>,1|C<3>}	H(CC[5a]CH)	108.7870	0.000	1	108.6779	0.113	46	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|B<4>,1|C<3>}	H(CC[5a]CH)	108.6230	0.006	2	108.6779	0.113	46	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|C<4>}	H(CC[5a]CH)	109.1725	0.076	2	108.6779	0.113	46	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.6256	0.355	35	108.6779	0.113	46	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|P<4>}	H(CC[5a]CH)	108.7845	0.155	2	108.6779	0.113	46	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Pt<4>,1|C<3>}	H(CC[5a]CH)	108.8350	0.151	4	108.6779	0.113	46	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]N)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.0865	0.062	2	109.0865	0.004	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHN)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CCHN)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.8925	0.021	2	108.8925	0.000	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CC[6a]2C)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|Br<1>,1|H<1>}	H(CC[5a]CH)	107.9647	0.158	4	107.9647	0.025	4	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CF3)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CF3)(H)2	C[5a](C[5a]C[5a,6a]C)(S[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.9530	0.011	2	108.9530	0.000	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHH){1|C<4>,3|C<3>}	H(CC[5a]CH)	107.6775	0.651	4	107.6775	0.424	4	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	108.7240	0.072	2	108.7240	0.005	2	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C[5])(S[5a]C[5a])(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.7812	0.115	6	108.7812	0.013	6	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.3494	0.288	5	109.2283	4.471	27	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	114.1955	6.878	2	109.2283	4.471	27	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	108.9513	0.854	20	109.2283	4.471	27	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	109.2337	0.180	10	109.2337	0.033	10	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]S[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.5140	0.061	4	108.5140	0.004	4	108.7658	0.706	240	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,5a]N[5a])(CCHH)(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,5a]N[5a])(CCHH)(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	H(CC[5a]CH)	108.7655	0.005	2	108.7655	0.000	2	108.8865	0.035	6	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,5a]N[5a])(CH3)(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,5a]N[5a])(CH3)(H)2	C[5a](N[5a,5a]C[5a,5a]N[5a])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	H(CC[5a]CH)	108.9470	0.209	4	108.9470	0.044	4	108.8865	0.035	6	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(CCHH)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6]N[5a])(CCHH)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	H(CC[5a]CH)	108.8173	0.165	16	108.8173	0.027	16	108.8268	0.025	18	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(CH3)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6]N[5a])(CH3)(H)2	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHH){1|C<3>,1|S<2>}	H(CC[5a]CH)	108.9030	0.047	2	108.9030	0.002	2	108.8268	0.025	18	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(N[5a]N[5a])(CCHH){3|C<3>}	H(CC[5a]CH)	108.8840	0.004	2	108.8840	0.000	2	108.9020	0.059	6	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]N[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a])(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.9110	0.312	4	108.9110	0.097	4	108.9020	0.059	6	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]Ag)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]Ag)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	110.8230	3.189	2	110.8230	10.170	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){1|C<3>,1|N<3>}	H(CC[5a]CH)	108.5975	0.056	2	108.6867	0.011	9	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.7121	0.104	7	108.6867	0.011	9	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.6240	0.023	2	109.6240	0.001	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.2213	1.665	24	108.2213	2.774	24	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|C<3>,1|S<2>}	H(CC[5a]CH)	108.8130	0.011	2	108.6539	0.167	8	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	H(CC[5a]CH)	108.7545	0.523	4	108.6539	0.167	8	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<4>}	H(CC[5a]CH)	108.2935	0.021	2	108.6539	0.167	8	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|C<3>,1|O<1>}	H(CC[5a]CH)	108.7760	0.034	2	108.8328	0.110	20	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	H(CC[5a]CH)	108.8391	0.349	18	108.8328	0.110	20	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]C[5a])(CCHH){1|C<3>,1|N<2>,2|H<1>}	H(CC[5a]CH)	109.1985	0.039	2	109.1985	0.002	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){1|Cl<1>,1|C<3>}	H(CC[5a]CH)	108.9664	0.043	8	108.8794	0.035	10	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.5315	0.019	2	108.8794	0.035	10	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]C[5a]O)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	H(CC[5a]CH)	108.9280	0.041	2	108.9280	0.002	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]N[5a]C[6])(N[5a]N[5a])(CCHH){1|H<1>,2|C<4>}	H(CC[5a]CH)	108.4845	0.265	4	108.4845	0.070	4	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]C[5a])(CCHH){1|C<3>}	H(CC[5a]CH)	109.0717	0.047	3	109.0717	0.002	3	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHH)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	108.8597	0.107	6	108.8597	0.011	6	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHN)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CCHN)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	108.5340	0.011	2	108.5340	0.000	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.0650	0.143	4	109.0650	0.021	4	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	H(CC[5a]CH)	108.8187	0.480	6	108.9104	0.144	10	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|O<2>,2|C<3>}	H(CC[5a]CH)	108.9785	0.011	2	108.9104	0.144	10	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|S<1>,2|C<3>}	H(CC[5a]CH)	109.1175	0.026	2	108.9104	0.144	10	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CC[6a]HH)(H)2	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	108.5305	0.008	2	108.5305	0.000	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.8141	0.113	7	108.8141	0.013	7	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	108.8337	0.112	3	108.8337	0.013	3	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>}	H(CC[5a]CH)	108.8800	0.007	4	108.8800	0.000	4	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]C[6a])(N[5a]N[5a])(CCHH){1|H<1>,1|O<1>,2|C<3>}	H(CC[5a]CH)	108.1080	0.334	2	108.1080	0.111	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]Cu)(N[5a]C[5a])(CCHH){2|C<4>}	H(CC[5a]CH)	108.8185	0.327	4	108.8185	0.107	4	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<3>,1|O<1>}	H(CC[5a]CH)	109.1845	0.023	2	109.1079	0.028	15	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHH){1|C<4>}	H(CC[5a]CH)	109.0962	0.178	13	109.1079	0.028	15	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]N[5a])(N[5a]N[5a])(CCHH){1|C<4>,2|C<3>}	H(CC[5a]CH)	108.8999	0.217	7	108.8999	0.047	7	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CH3)(H)2	C[5a](N[5a]C[5a]S)(N[5a]C[5a])(CCHH){2|H<1>}	H(CC[5a]CH)	109.0760	0.040	2	109.0760	0.002	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CHHN)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CHHN)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.2990	0.010	2	109.2990	0.000	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CHHN)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CHHN)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.6480	0.021	2	108.6480	0.000	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CHHN)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CHHN)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.9255	0.021	2	108.9255	0.000	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CHHS)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CHHS)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.2075	0.037	2	109.2075	0.001	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CHHS)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CHHS)(H)2	C[5a](N[5a]C[5a,6a]Cu)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	108.8277	0.770	4	108.8277	0.594	4	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.2280	0.006	2	109.2280	0.000	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CN[5]HH)(H)2	C[5a](N[5a]N[5a]Zn)(N[5a]N[5a])(CCHH)	H(CC[5a]CH)	108.3985	0.047	4	108.3985	0.002	4	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CN[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a]2)(CN[5a]HH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHH){2|C<3>}	H(CC[5a]CH)	109.2950	0.031	2	109.2950	0.001	2	108.8018	0.618	174	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]N[5a])(C[5]C[5]2C)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	H(CC[5a]C[5]H)	109.0130	0.000	1	109.0130	0.000	1	109.0130	0.000	1	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]O[5a])(C[5]C[5]2H)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CC[5]HH){2|C<3>}	H(CC[5a]C[5]H)	108.1955	0.005	2	108.1955	0.000	2	108.1955	0.000	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<3>}	H(CC[5a]C[6]H)	108.8980	0.000	1	108.8980	0.000	1	109.3220	0.110	5	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]N[5a])(C[6]C[6]O[6]H)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[6]HH){1|C<4>}	H(CC[5a]C[6]H)	109.4280	0.267	4	109.4280	0.071	4	109.3220	0.110	5	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6]C[6]2C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]O[5a])(C[6]C[6]2C)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH){2|H<1>}	H(CC[5a]C[6]H)	108.5683	0.154	4	108.5683	0.024	4	108.4470	0.091	8	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]O[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[6]HH){2|H<1>}	H(CC[5a]C[6]H)	108.3257	0.386	4	108.3257	0.149	4	108.4470	0.091	8	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	109.5420	0.013	2	109.5420	0.000	2	108.6128	0.157	18	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCoCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCoCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	108.2100	0.027	2	108.2100	0.001	2	108.6128	0.157	18	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCuCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCuCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	108.5157	0.184	3	108.5157	0.034	3	108.6128	0.157	18	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NFeCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NFeCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	108.5523	0.153	7	108.5523	0.023	7	108.6128	0.157	18	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NReCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NReCC)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CHHN){1|C<4>}	H(CC[5a]HN)	108.5285	0.330	4	108.5285	0.109	4	108.6128	0.157	18	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NAlCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NAlCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.5122	0.267	8	108.5122	0.071	8	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.9090	0.008	2	108.9090	0.000	2	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	109.4280	0.021	2	109.5450	0.020	4	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){1|H<1>,1|I<1>}	H(CC[5a]HN)	109.6620	0.068	2	109.5450	0.020	4	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCdCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCdCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.4610	0.010	2	108.4610	0.000	2	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NCoCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NCoCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.7170	0.000	1	108.7170	0.000	1	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.0830	2.625	2	109.0830	6.889	2	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NNiCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NNiCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.7845	0.016	2	108.7845	0.000	2	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NPtCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NPtCH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.8865	0.015	2	108.8865	0.000	2	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NReCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NReCC)(H)2	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CHHN){1|C<3>}	H(CC[5a]HN)	108.4075	0.012	2	108.4075	0.000	2	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(NRuHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]O[5a])(NRuHH)(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.6530	0.037	2	108.6530	0.001	2	108.7913	0.428	27	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<3>,1|C<4>}	H(CC[5a]HN)	109.0396	0.182	10	108.9782	0.038	21	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.8963	0.213	9	108.9782	0.038	21	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.0400	0.004	2	108.9782	0.038	21	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NH3)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	109.3300	0.027	3	109.3300	0.001	3	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NMnCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NMnCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.2100	0.016	2	108.2100	0.000	2	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NMnCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NMnCH)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.8170	0.044	2	108.8170	0.002	2	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NNiCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NNiCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.3340	0.011	2	108.3340	0.000	2	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(NReCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]S[5a])(NReCC)(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CHHN){2|H<1>}	H(CC[5a]HN)	108.2025	0.028	2	108.2025	0.001	2	108.8644	0.129	32	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCHH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.5530	0.027	2	109.5530	0.001	2	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCdCH)(H)2	C[5a](N[5a]N[5a]Cd)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCdCH)(H)2	C[5a](N[5a]N[5a]Cd)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	109.7440	0.044	2	109.7440	0.002	2	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NCoCC)(H)2	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NCoCC)(H)2	C[5a](N[5a]C[5a,6a]Co)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.9668	0.122	6	109.9668	0.015	6	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NFeCC)(H)2	C[5a](N[5a]C[5a,6a]Fe)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NFeCC)(H)2	C[5a](N[5a]C[5a,6a]Fe)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.9646	0.304	11	109.9646	0.092	11	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NH3)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NH3)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	109.8280	1.264	2	109.8280	1.598	2	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NMnCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NMnCC)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	108.1255	0.016	2	108.1255	0.000	2	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NMnCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NMnCH)(H)2	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	108.2680	0.030	2	108.2680	0.001	2	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NMnCH)(H)2	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NMnCH)(H)2	C[5a](N[5a]N[5a]Mn)(N[5a]N[5a])(CHHN)	H(CC[5a]HN)	109.8610	0.010	2	109.8610	0.000	2	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(NNiHH)(H)2	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a]2)(NNiHH)(H)2	C[5a](N[5a]C[5a,6a]Ni)(N[5a]C[5a,6a])(CHHN){2|C<3>}	H(CC[5a]HN)	110.0595	0.453	2	110.0595	0.205	2	109.6868	0.448	31	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N[5]-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[5]C[5]2H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]N[5a]2)(N[5]C[5]2H)(H)2	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CN[5]HH){2|C<3>}	H(CC[5a]N[5]H)	109.1025	0.005	2	109.1025	0.000	2	109.1025	0.000	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N[6]-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]C[6a]N[5a])(N[5a]N[5a])(CN[6]HH){2|C<3>}	H(CC[5a]N[6]H)	109.4390	0.008	2	109.4390	0.000	2	109.3891	0.037	8	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:N[6]-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]N[5a]2)(N[6]C[6]2H)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CN[6]HH)	H(CC[5a]N[6]H)	109.3725	0.223	6	109.3725	0.050	6	109.3891	0.037	8	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PPdCC)(H)2	C[5a](C[5a]N[5a]Pd)(N[5a]N[5a])(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PPdCC)(H)2	C[5a](C[5a]N[5a]Pd)(N[5a]N[5a])(CHHP){1|C<4>}	H(CC[5a]HP)	110.6600	0.010	2	110.6600	0.000	2	110.6600	0.000	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(PO3)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]S[5a])(PO3)(H)2	C[5a](C[5a]S[5a]C)(S[5a]C[5a])(CHHP){1|O<1>}	H(CC[5a]HP)	108.4940	0.011	2	108.4940	0.000	2	108.4940	0.000	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:P[6]-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CP[6]HH)	H(CC[5a]P[6]H)	C(C[5a]C[5a]O[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CP[6]HH){2|C<3>}	H(CC[5a]P[6]H)	108.6010	0.020	2	108.6010	0.000	2	108.6010	0.000	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a,6a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a,6a]N[5a])(SNOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]O[5a])(CHHS){1|H<1>,2|C<3>}	H(CC[5a]HS)	109.2120	0.374	3	109.2120	0.140	3	109.2120	0.140	3	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[6a]S[5a])(N[5a]C[5a])(CHHS){1|C<4>,2|C<3>}	H(CC[5a]HS)	108.8440	0.023	2	108.8440	0.001	2	108.9465	0.014	4	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CHHS){2|C<4>}	H(CC[5a]HS)	109.0490	0.021	2	109.0490	0.000	2	108.9465	0.014	4	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CHHS){2|C<3>}	H(CC[5a]HS)	109.9100	1.871	2	109.9100	3.501	2	109.3833	1.537	4	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]O[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CHHS){1|C<3>,1|N<3>}	H(CC[5a]HS)	108.8565	0.013	2	108.8565	0.000	2	109.3833	1.537	4	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]S[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CHHS){1|C<4>,1|H<1>}	H(CC[5a]HS)	108.2070	0.000	1	108.2070	0.000	1	108.2070	0.000	1	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:S-4:H-1:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]N[5a]2)(SC[6a]OO)(H)2	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CHHS)	H(CC[5a]HS)	109.9115	0.056	2	109.9115	0.003	2	109.9115	0.003	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:2:4:	4:	C[5a]-3:Si-4:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(SiC3)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CSiHH)	H(CC[5a]SiH)	C(C[5a]C[5a]O[5a])(SiC3)(H)2	C[5a](C[5a]C[6a]N[5a])(O[5a]C[5a])(CSiHH){3|C<3>}	H(CC[5a]SiH)	108.2625	0.037	2	108.2625	0.001	2	108.2625	0.001	2	108.8585	0.644	926	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]C[5a])(CH3)(H)2	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5,5a]C[5a])(CH3)(H)2	C[5a](C[5,5a]C[5,5a]S[5])(C[5a]S[5a]C)(CCHH){1|C<3>,1|S<2>}	H(CC[5a]CH)	109.1425	0.019	2	109.1425	0.000	2	109.1425	0.000	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5,5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5,5a]N[5a])(CCHH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]C[5a]N)(CCHH){1|C<3>,1|C<4>,1|O<2>,2|H<1>}	H(CC[5a]CH)	108.0300	0.000	1	108.0300	0.000	1	108.7093	0.348	3	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5,5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5,5a]N[5a])(CC[6a]HH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5,5a]N[5a])(CC[6a]HH)(H)2	C[5a](C[5,5a]C[5,5a]C[5])(N[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.0490	0.057	2	109.0490	0.003	2	108.7093	0.348	3	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]C[5a]S[5a])(CCHH){1|N<2>,1|S<2>,2|C<3>}	H(CC[5a]CH)	108.9000	0.000	1	108.9000	0.000	1	107.8998	1.979	5	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,5a]C[5a])(CCHH)(H)2	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	107.6497	1.491	4	107.6497	2.222	4	107.8998	1.979	5	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|Ga<5>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.1197	0.300	4	109.1197	0.090	4	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<2>,2|C<3>}	H(CC[5a]CH)	109.0984	0.161	8	109.1715	0.094	27	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<3>,2|C<2>}	H(CC[5a]CH)	109.3633	0.090	6	109.1715	0.094	27	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|Cl<1>,1|B<4>,1|C<2>,1|C<3>}	H(CC[5a]CH)	109.4612	0.271	5	109.1715	0.094	27	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|Cl<1>,1|B<4>,2|C<3>}	H(CC[5a]CH)	108.9197	0.324	8	109.1715	0.094	27	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CCHH)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]S)(CCHH){2|H<1>,3|C<4>}	H(CC[5a]CH)	108.7870	0.049	2	108.7870	0.002	2	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|O<1>}	H(CC[5a]CH)	108.7825	0.015	2	108.7825	0.000	2	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,3|C<3>}	H(CC[5a]CH)	108.8828	0.292	12	110.1048	2.595	72	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|H<1>,1|P<6>,2|C<3>}	H(CC[5a]CH)	111.5197	1.465	32	110.1048	2.595	72	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]C[6])(C[5a]C[5a,6]C)(CCHH){1|In<5>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.0116	0.227	28	110.1048	2.595	72	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6,6]N[6])(C[5a]C[5a,6]C)(CCHH){1|B<4>,1|C<3>,1|N<2>}	H(CC[5a]CH)	107.6561	7.274	22	107.6561	52.918	22	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<3>,1|C<4>,1|H<1>}	H(CC[5a]CH)	108.7377	0.031	3	108.9398	0.077	5	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CH3)(H)2	C[5a](C[5a,6]N[5a,6]C[6])(C[5a]C[5a]C)(CCHH){1|B<4>,1|C<3>,1|H<1>,1|N<3>}	H(CC[5a]CH)	109.2430	0.034	2	108.9398	0.077	5	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]C[5a])(CHHN)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]C[5a])(CHHN)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>,2|C<3>}	H(CC[5a]CH)	108.8620	0.122	4	108.8620	0.015	4	109.3868	10.268	138	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]N[5a])(CCHH)(H)2	C[5a](C[5a,6]C[5a,6]C[5,6])(N[5a]N[5a]H)(CCHH){1|O<2>,3|C<3>}	H(CC[5a]CH)	108.5768	0.028	4	108.5768	0.001	4	108.7382	0.063	6	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6]N[5a])(CH3)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6]N[5a])(CH3)(H)2	C[5a](C[5a,6]C[5a,6]C[6])(N[5a]C[6a]N[5a])(CCHH){1|N<2>,1|N<3>,2|C<4>,2|H<1>}	H(CC[5a]CH)	109.0610	0.011	2	109.0610	0.000	2	108.7382	0.063	6	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5,5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH){2|C<4>,2|H<1>,3|C<3>}	H(CC[5a]CH)	108.6405	0.073	2	108.6405	0.005	2	108.9645	0.167	6	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5,5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH){2|C<3>,2|H<1>,3|C<4>}	H(CC[5a]CH)	108.7680	0.013	2	108.7680	0.000	2	108.9645	0.167	6	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5,5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5,5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5,5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5,5a]N[5,5a]C[5])(CCHH){1|H<1>,1|O<2>,2|C<4>,3|C<3>}	H(CC[5a]CH)	109.4850	0.016	2	109.4850	0.000	2	108.9645	0.167	6	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]2)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]2)(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,5|C<3>}	H(CC[5a]CH)	108.7417	0.063	4	108.7417	0.004	4	108.7417	0.004	4	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CBCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.3620	0.000	1	108.3620	0.000	1	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.3215	0.016	2	108.3215	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.3880	0.014	2	108.3880	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCCN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCCN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.3105	0.008	2	108.3105	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a,6a])(C[5a]C[5a,6a]C)(CCHH){4|C<3>}	H(CC[5a]CH)	108.7325	0.005	2	108.7325	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.0980	0.033	2	109.0980	0.001	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]O[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6,6a])(C[5a]O[5a]C)(CCHH){3|C<3>}	H(CC[5a]CH)	109.8005	4.877	2	109.8005	23.784	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|O<2>,3|C<3>}	H(CC[5a]CH)	108.6735	0.054	2	108.6735	0.003	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]CH)	108.2590	0.256	4	108.2590	0.066	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,1|S<4>,4|C<3>}	H(CC[5a]CH)	108.2843	0.201	3	108.2843	0.040	3	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.5000	0.390	6	108.4587	0.106	33	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|Cl<1>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.9290	0.076	3	108.4587	0.106	33	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.3896	0.281	24	108.4587	0.106	33	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.7040	0.010	2	109.0016	0.238	20	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|O<2>,2|N<2>}	H(CC[5a]CH)	109.3980	0.034	2	109.0016	0.238	20	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|S<2>,2|N<2>}	H(CC[5a]CH)	108.5070	0.028	2	109.0016	0.238	20	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	108.5320	0.006	2	109.0016	0.238	20	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.1459	0.509	12	109.0016	0.238	20	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|O<1>,2|N<3>}	H(CC[5a]CH)	108.1520	0.008	2	108.1520	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHH)(H)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]C[6a]N[5a])(CCHH){5|C<3>}	H(CC[5a]CH)	109.3045	0.022	2	109.3045	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){2|H<1>,4|C<3>}	H(CC[5a]CH)	108.7611	0.317	11	108.7611	0.101	11	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.6769	0.760	9	108.6769	0.577	9	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.0511	0.305	9	108.8768	1.104	163	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.4155	0.040	4	108.8768	1.104	163	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.8520	1.088	150	108.8768	1.104	163	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Se)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.5015	0.035	2	108.5015	0.001	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.8000	0.010	2	108.8000	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|Br<1>,1|S<4>,2|C<3>}	H(CC[5a]CH)	109.1030	0.000	1	109.1030	0.000	1	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6]CN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.4135	0.029	2	108.4135	0.001	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6]HN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6]HN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.7610	0.269	4	108.7610	0.073	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.0853	0.031	4	109.0853	0.001	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.5867	0.586	4	108.5867	0.343	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCoOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CCoOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.4985	0.033	2	108.4985	0.001	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6,6a]C[6a])(C[5a]N[5a,6]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.2940	1.785	2	109.2940	3.185	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHH){1|H<1>,5|C<3>}	H(CC[5a]CH)	109.2370	0.014	2	109.2370	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.7925	0.016	2	108.7925	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<3>,2|C<3>,3|H<1>}	H(CC[5a]CH)	108.8700	0.188	4	108.8700	0.035	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.2415	0.035	2	108.2415	0.001	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|N<2>,1|N<3>,1|O<1>}	H(CC[5a]CH)	108.9580	0.143	3	109.0132	0.016	5	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C)(CCHH){1|N<2>,1|O<1>,1|O<2>}	H(CC[5a]CH)	109.0960	0.023	2	109.0132	0.016	5	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CH3)(H)2	C[5a](C[5a,6a]C[6a,6a]N[5a,6a])(C[5a]N[5a]H)(CCHH){3|C<3>}	H(CC[5a]CH)	108.8922	0.097	4	108.8922	0.009	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.0365	0.013	2	109.0365	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){1|C<4>,1|H<1>,4|C<3>}	H(CC[5a]CH)	106.6550	0.000	1	108.3398	1.322	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]N[5a])(CCHH){2|H<1>,4|C<3>}	H(CC[5a]CH)	108.9013	0.300	3	108.3398	1.322	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.6130	0.000	1	109.0190	0.157	17	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.9819	0.378	16	109.0190	0.157	17	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(CC[5a]CH)	108.2390	0.051	4	108.9806	0.725	12	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(CC[5a]CH)	108.6075	0.011	2	108.9806	0.725	12	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(CC[5a]CH)	109.3345	0.009	2	108.9806	0.725	12	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){2|C<3>,2|C<4>,3|H<1>}	H(CC[5a]CH)	109.7318	0.996	4	108.9806	0.725	12	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.9815	0.094	6	109.1810	0.630	139	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]CH)	108.5070	0.042	2	109.1810	0.630	139	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]CH)	109.3468	0.166	10	109.1810	0.630	139	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]CH)	109.4185	0.022	2	109.1810	0.630	139	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.1590	0.119	4	109.1810	0.630	139	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.1854	0.864	115	109.1810	0.630	139	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Pd)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.7414	0.320	8	108.7414	0.102	8	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHN)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]Si)(CCHH){1|O<2>,3|C<3>}	H(CC[5a]CH)	109.4630	0.000	1	109.4630	0.000	1	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.1075	0.023	2	109.1075	0.001	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,3|C<3>,3|H<1>}	H(CC[5a]CH)	109.1365	0.037	2	108.9702	0.038	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|S<4>,2|C<3>,2|C<4>,2|H<1>}	H(CC[5a]CH)	108.8040	0.028	2	108.9702	0.038	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHHO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.1080	0.014	2	109.1080	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHNS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CHNS)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.7805	0.008	2	108.7805	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.9505	0.013	2	108.9505	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.2470	0.014	2	108.9618	0.063	6	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.8192	0.152	4	108.9618	0.063	6	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(CC[5a]CH)	108.8115	0.023	2	108.8300	0.001	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<3>,2|H<1>,3|C<3>}	H(CC[5a]CH)	108.8485	0.030	2	108.8300	0.001	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	109.3025	0.036	2	109.1562	0.015	8	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.1075	0.100	6	109.1562	0.015	8	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5a]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.3975	0.373	4	109.3975	0.139	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[5a]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.5965	0.018	2	108.5965	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){1|C<4>,3|C<3>,3|H<1>}	H(CC[5a]CH)	108.6490	0.031	2	108.4999	0.246	36	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<3>,2|C<4>,3|H<1>}	H(CC[5a]CH)	108.5339	0.427	8	108.4999	0.246	36	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<3>,2|H<1>,3|C<4>}	H(CC[5a]CH)	108.6043	0.684	10	108.4999	0.246	36	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6,6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6,6]N[5a])(CCHH){2|C<4>,2|H<1>,3|C<3>}	H(CC[5a]CH)	108.3991	0.431	16	108.4999	0.246	36	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,2|H<1>,4|C<3>}	H(CC[5a]CH)	109.7400	0.040	2	109.7400	0.002	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]CH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.9820	0.000	1	108.9820	0.000	1	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	109.0606	0.342	5	109.0606	0.117	5	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|C<4>,1|N<2>,2|C<3>,2|H<1>}	H(CC[5a]CH)	108.7900	0.011	2	108.7880	0.001	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[5])(CCHH){1|H<1>,1|N<2>,2|C<3>,2|C<4>}	H(CC[5a]CH)	108.7860	0.055	2	108.7880	0.001	4	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){1|C<4>,3|C<3>,3|H<1>}	H(CC[5a]CH)	109.1465	0.022	2	109.2392	0.265	15	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){2|C<3>,2|C<4>,3|H<1>}	H(CC[5a]CH)	108.0155	0.021	2	109.2392	0.265	15	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CN[6]HH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C[6])(CCHH){2|C<4>,2|H<1>,3|C<3>}	H(CC[5a]CH)	109.4785	0.080	11	109.2392	0.265	15	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CNiOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]C[5a])(CNiOO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.5380	0.006	2	108.5380	0.000	2	108.9089	0.648	588	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a,6a]-3:N[5a,6a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a,6a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a,6a]N[5a,6a])(CH3)(H)2	C[5a](C[5a,6a]C[5a,6a]O[6a])(N[5a,6a]C[5a,6a]C[6a])(CCHH){1|H<1>,4|C<3>}	H(CC[5a]CH)	108.9950	1.294	2	108.9950	1.674	2	108.9950	1.674	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CB[5]C[6]H)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CB[5]C[6]H)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	109.1520	0.000	1	109.1520	0.000	1	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|C<4>}	H(CC[5a]CH)	108.8400	0.028	2	108.8400	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){2|C<4>}	H(CC[5a]CH)	108.3740	0.024	2	108.3740	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Sn<6>,1|C<3>}	H(CC[5a]CH)	109.0672	0.282	6	109.0672	0.080	6	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<4>}	H(CC[5a]CH)	108.2900	0.000	1	108.2900	0.000	1	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|N<3>}	H(CC[5a]CH)	108.5165	0.059	2	108.5165	0.003	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]C)(CCHH)	H(CC[5a]CH)	108.5085	0.040	2	108.5085	0.002	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCCH)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]CH)	108.8178	0.253	8	108.8178	0.064	8	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]B[5,5]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|N<4>,2|O<2>}	H(CC[5a]CH)	109.3265	0.379	4	109.3265	0.144	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)2(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)2(CCHH){2|C<3>}	H(CC[5a]CH)	108.7400	0.034	2	108.7400	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]C)(CCHH){4|C<3>}	H(CC[5a]CH)	108.6175	0.008	2	108.6175	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.4128	0.652	10	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.9177	0.047	4	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	H(CC[5a]CH)	108.7270	0.454	4	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|N<2>}	H(CC[5a]CH)	108.7299	0.340	7	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	H(CC[5a]CH)	109.0381	0.196	13	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Re<6>,1|C<3>}	H(CC[5a]CH)	108.7027	0.117	4	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<6>,1|C<3>}	H(CC[5a]CH)	109.1144	0.270	8	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	H(CC[5a]CH)	108.7545	1.049	4	109.0010	0.240	54	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH){1|H<1>,1|N<2>}	H(CC[5a]CH)	108.8243	0.173	4	108.8243	0.030	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|C<4>}	H(CC[5a]CH)	108.9818	0.219	4	108.8603	0.131	10	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|O<2>}	H(CC[5a]CH)	108.7793	0.434	6	108.8603	0.131	10	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]N)(CCHH){1|C<3>}	H(CC[5a]CH)	108.8490	0.004	2	108.8490	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<2>}	H(CC[5a]CH)	110.6081	1.497	8	109.7738	2.657	46	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<3>}	H(CC[5a]CH)	110.1836	1.669	24	109.7738	2.657	46	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|C<4>}	H(CC[5a]CH)	108.3280	0.034	2	109.7738	2.657	46	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|H<1>}	H(CC[5a]CH)	108.9848	0.046	4	109.7738	2.657	46	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<2>}	H(CC[5a]CH)	108.1003	0.151	4	109.7738	2.657	46	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<3>}	H(CC[5a]CH)	108.8315	1.703	4	109.7738	2.657	46	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|C<2>}	H(CC[5a]CH)	108.4605	0.032	2	108.3525	0.016	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|C<3>}	H(CC[5a]CH)	108.2445	0.009	2	108.3525	0.016	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	108.7454	0.103	7	108.7454	0.011	7	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.7420	0.007	2	108.6993	0.005	13	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	H(CC[5a]CH)	108.6915	0.071	11	108.6993	0.005	13	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	107.7830	1.209	2	107.7830	1.462	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|C<3>}	H(CC[5a]CH)	108.8001	0.132	10	108.6033	0.101	18	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]C)(CCHH){1|H<1>}	H(CC[5a]CH)	108.3572	0.313	8	108.6033	0.101	18	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CCHH){1|C<3>}	H(CC[5a]CH)	108.9558	0.657	13	108.9558	0.431	13	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]O[5a])(C[5a]C[5a]H)(CCHH){1|O<2>,2|C<3>}	H(CC[5a]CH)	108.8498	0.032	4	108.8498	0.001	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH){2|H<1>}	H(CC[5a]CH)	108.8690	0.008	2	108.8690	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]H)(CCHH){2|C<4>}	H(CC[5a]CH)	108.3020	0.023	2	108.3020	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S)(C[5a]O[5a]H)(CCHH){1|C<4>}	H(CC[5a]CH)	109.8770	2.100	2	109.8770	4.410	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH){1|C<2>,1|C<3>,1|S<2>}	H(CC[5a]CH)	109.0790	1.184	8	109.0649	0.708	16	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]C)(CCHH){1|S<2>,2|C<3>}	H(CC[5a]CH)	109.0509	0.339	8	109.0649	0.708	16	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|B<3>,1|C<3>,1|S<2>}	H(CC[5a]CH)	109.1595	0.099	4	108.6217	0.168	35	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|S<2>}	H(CC[5a]CH)	108.4055	0.259	8	108.6217	0.168	35	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|N<3>,2|C<3>}	H(CC[5a]CH)	108.7423	0.123	7	108.6217	0.168	35	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CCHH){1|S<2>,2|C<3>}	H(CC[5a]CH)	108.5426	0.475	16	108.6217	0.168	35	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	108.6300	0.013	2	108.6300	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]Br)(CCHH){3|C<3>}	H(CC[5a]CH)	108.3830	0.038	2	108.3830	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|O<2>}	H(CC[5a]CH)	108.2040	0.021	2	109.0665	0.198	13	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]C[6a]S[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	109.2233	0.248	11	109.0665	0.198	13	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]N)(CCHH){1|H<1>}	H(CC[5a]CH)	108.5910	0.071	4	108.5910	0.005	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){1|H<1>}	H(CC[5a]CH)	108.7985	0.026	2	108.9982	0.284	6	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){2|C<3>}	H(CC[5a]CH)	109.6670	0.042	2	108.9982	0.284	6	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]N[5a]O)(CCHH){2|H<1>}	H(CC[5a]CH)	108.5290	0.025	2	108.9982	0.284	6	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C)(C[5a]O[5a]N)(CCHH)	H(CC[5a]CH)	108.3187	0.014	3	108.3187	0.000	3	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.5450	0.038	2	108.5450	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|B<4>}	H(CC[5a]CH)	108.5607	0.135	4	108.6867	0.252	14	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]S[5a]Br)(C[5a]C[5a]H)(CCHH){1|C<3>}	H(CC[5a]CH)	108.7371	0.591	10	108.6867	0.252	14	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CCHH)(H)2	C[5a](C[5a]S[5a]Si)(C[5a]C[5a]H)(CCHH){1|C<3>}	H(CC[5a]CH)	108.4075	0.171	4	108.4075	0.029	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[5]CH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC[5]CH)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	107.8376	0.142	7	107.8376	0.020	7	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[5]HH)(H)2	C[5a](C[5a]N[5a]C)2(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC[5]HH)(H)2	C[5a](C[5a]N[5a]C)2(CCHH){1|H<1>}	H(CC[5a]CH)	108.4660	0.513	6	108.4660	0.263	6	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){2|H<1>}	H(CC[5a]CH)	109.2363	0.008	3	109.2363	0.000	3	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC[6]HH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	109.1061	1.753	16	109.1061	3.074	16	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6a]HH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CC[6a]HH)(H)2	C[5a](C[5a]C[6a]O[5a])(C[5a]C[5a]C)(CCHH){1|C<4>,2|C<3>}	H(CC[5a]CH)	109.5535	0.033	2	109.5535	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5,5a]C)(C[5a]N[5,5a]C)(CCHH){1|Si<6>,1|C<3>}	H(CC[5a]CH)	109.1950	0.227	4	109.1950	0.052	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|B<4>,1|C<3>}	H(CC[5a]CH)	109.0201	0.256	205	109.0097	0.061	232	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|B<4>,1|C<4>}	H(CC[5a]CH)	108.9805	0.148	4	109.0097	0.061	232	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a,6]C)(C[5a]N[5a,6]C)(CCHH){1|Si<4>,1|C<3>}	H(CC[5a]CH)	108.9220	0.147	23	109.0097	0.061	232	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<2>,1|H<1>}	H(CC[5a]CH)	109.1305	0.022	2	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.0766	0.536	220	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.9856	0.213	12	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<2>}	H(CC[5a]CH)	108.9800	0.018	2	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<3>}	H(CC[5a]CH)	108.9387	0.158	54	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<4>,1|C<4>}	H(CC[5a]CH)	109.1093	0.041	4	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<5>,1|C<3>}	H(CC[5a]CH)	109.0115	0.173	11	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Co<6>,1|C<3>}	H(CC[5a]CH)	108.9798	0.264	29	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<3>}	H(CC[5a]CH)	108.9986	0.225	90	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<4>,1|C<4>}	H(CC[5a]CH)	108.9159	0.130	8	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Cu<5>,1|C<3>}	H(CC[5a]CH)	109.1817	0.290	9	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<5>,1|C<3>}	H(CC[5a]CH)	109.2147	0.618	427	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Fe<6>,1|C<3>}	H(CC[5a]CH)	109.1949	0.335	121	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ir<6>,1|C<3>}	H(CC[5a]CH)	108.9455	0.438	8	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Li<4>,1|C<3>}	H(CC[5a]CH)	108.5405	1.108	4	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mg<5>,1|C<3>}	H(CC[5a]CH)	109.1994	0.240	14	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mn<5>,1|C<3>}	H(CC[5a]CH)	109.0349	0.192	38	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Mo<4>,1|C<3>}	H(CC[5a]CH)	108.4606	0.534	58	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<4>,1|C<3>}	H(CC[5a]CH)	109.0216	0.200	128	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ni<6>,1|C<3>}	H(CC[5a]CH)	109.1935	0.311	17	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pd<4>,1|C<3>}	H(CC[5a]CH)	109.0787	0.199	58	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Pt<4>,1|C<3>}	H(CC[5a]CH)	108.9058	0.283	43	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Re<6>,1|C<3>}	H(CC[5a]CH)	108.8867	0.030	3	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<4>,1|C<3>}	H(CC[5a]CH)	109.0928	0.415	16	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<5>,1|C<3>}	H(CC[5a]CH)	109.1256	0.113	8	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Rh<6>,1|C<3>}	H(CC[5a]CH)	108.9464	0.363	7	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ru<6>,1|C<3>}	H(CC[5a]CH)	108.9133	0.230	73	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Ru<9>,1|C<3>}	H(CC[5a]CH)	109.0587	0.052	7	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Sn<6>,1|C<3>}	H(CC[5a]CH)	109.0989	0.192	19	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<3>}	H(CC[5a]CH)	108.9775	0.255	108	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<4>,1|C<4>}	H(CC[5a]CH)	109.0465	0.126	11	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){1|Zn<5>,1|C<3>}	H(CC[5a]CH)	109.1079	0.334	166	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]C)(CCHH){2|H<1>}	H(CC[5a]CH)	108.9090	0.025	2	109.0677	0.202	1777	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.8135	0.215	36	108.8135	0.046	36	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]I)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.9707	0.238	18	108.9707	0.057	18	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]N[5a]N)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.3110	0.113	4	109.3110	0.013	4	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]C)(CCHH){1|C<4>}	H(CC[5a]CH)	109.1705	0.033	2	109.1705	0.001	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCHH){1|C<3>}	H(CC[5a]CH)	108.8825	0.005	2	108.8825	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CCHH){1|N<2>}	H(CC[5a]CH)	109.1695	0.039	2	109.1695	0.002	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.6910	0.021	2	108.6910	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Cu<5>,1|N<3>,2|C<3>}	H(CC[5a]CH)	109.6370	0.008	2	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Fe<5>,1|N<3>,2|C<3>}	H(CC[5a]CH)	109.0409	0.303	16	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]CH)	108.8732	0.210	36	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]CH)	109.0807	0.128	7	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|S<2>,2|C<3>}	H(CC[5a]CH)	109.0670	0.103	4	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Mn<5>,1|N<3>,2|C<3>}	H(CC[5a]CH)	109.1193	0.085	3	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Ru<9>,1|N<3>,2|C<3>}	H(CC[5a]CH)	109.2680	0.221	8	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]N[5a])(C[5a]C[5a]C)(CCHH){1|Sn<6>,1|N<3>,2|C<3>}	H(CC[5a]CH)	109.2198	0.054	4	109.0197	0.072	80	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]S)(C[5a]N[5a]C)(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.1630	0.004	2	109.1630	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCHH){1|S<2>}	H(CC[5a]CH)	108.9953	0.118	6	108.9953	0.014	6	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|C<3>,1|C<4>,1|H<1>,1|N<2>}	H(CC[5a]CH)	108.8440	0.186	4	108.8524	0.121	92	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]CH)	108.9472	0.185	48	108.8524	0.121	92	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	108.6868	0.456	24	108.8524	0.121	92	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|Pt<4>,3|C<3>}	H(CC[5a]CH)	109.0275	0.111	4	108.8524	0.121	92	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]C[5a]C)(CCHH){1|Rh<4>,3|C<3>}	H(CC[5a]CH)	108.7487	0.533	12	108.8524	0.121	92	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<2>,2|C<3>}	H(CC[5a]CH)	109.1435	0.177	8	109.1279	0.033	15	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[5])(C[5a]C[5a]C)(CCHH){1|Zn<5>,1|N<2>,2|C<3>}	H(CC[5a]CH)	109.1100	0.199	7	109.1279	0.033	15	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<2>,1|C<3>,1|H<1>,1|O<2>}	H(CC[5a]CH)	108.8626	0.061	7	109.0798	0.065	108	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>,1|I<1>,1|O<2>}	H(CC[5a]CH)	109.2089	0.441	19	109.0798	0.065	108	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,1|H<1>,1|N<3>,1|O<2>}	H(CC[5a]CH)	109.0542	0.046	4	109.0798	0.065	108	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|C<3>,1|O<2>,2|H<1>}	H(CC[5a]CH)	109.1252	0.184	39	109.0798	0.065	108	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]CH)	108.7075	0.019	2	109.0798	0.065	108	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]CH)	109.0323	0.173	35	109.0798	0.065	108	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CH3)(H)2	C[5a](C[5a]N[5a]C[6])(C[5a]C[5a]C)(CCHH){1|Pd<4>,1|N<3>,2|C<3>}	H(CC[5a]CH)	108.9840	0.041	2	109.0798	0.065	108	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CHHI)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]I)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CHHI)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]I)(CCHH){1|C<3>}	H(CC[5a]CH)	110.4940	0.065	2	110.4940	0.004	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CHHS)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]2)(CHHS)(H)2	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){3|C<3>}	H(CC[5a]CH)	108.9815	0.009	2	108.9815	0.000	2	109.0350	0.256	2736	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	109.6285	0.015	2	109.6285	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|C<3>}	H(CC[5a]CH)	107.8130	0.024	2	108.4938	1.786	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	109.1745	1.872	2	108.4938	1.786	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.0470	0.008	2	108.0470	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC3)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	H(CC[5a]CH)	108.1675	0.030	2	108.1675	0.001	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.1755	0.011	2	108.1755	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]S)(CCHH){4|C<3>}	H(CC[5a]CH)	107.8695	0.018	2	107.8695	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCHH){1|C<3>,1|S<4>}	H(CC[5a]CH)	108.7810	0.004	2	108.7810	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]C)(CCHH){1|C<3>}	H(CC[5a]CH)	108.7775	0.036	4	108.7775	0.001	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	H(CC[5a]CH)	108.7737	0.057	3	108.7737	0.003	3	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCHH){1|N<3>}	H(CC[5a]CH)	108.8290	0.054	2	108.8290	0.003	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCCH)(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	108.9590	0.028	2	108.9590	0.001	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5,5a]H)(N[5a]C[5,5a]S)(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	110.2380	4.858	2	110.2380	23.598	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	109.4525	5.311	2	109.4525	28.208	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	109.0395	0.193	4	108.8421	0.087	29	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.8105	0.300	25	108.8421	0.087	29	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	H(CC[5a]CH)	108.5899	0.239	8	108.5899	0.057	8	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a]H)(CCHH){4|C<3>}	H(CC[5a]CH)	108.5905	0.039	2	108.5905	0.002	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	108.8547	0.467	10	108.8547	0.218	10	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.7360	0.133	4	108.7360	0.018	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]2)(N[5a]N[5a]H)(CCHH){1|N<2>,1|N<3>,1|S<2>}	H(CC[5a]CH)	109.1520	0.000	1	109.1520	0.000	1	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.1400	0.033	2	108.9441	0.206	11	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	109.1349	0.282	7	108.9441	0.206	11	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){2|H<1>}	H(CC[5a]CH)	109.0805	0.008	2	108.9441	0.206	11	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	H(CC[5a]CH)	109.3690	0.000	1	109.2883	0.006	3	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|O<2>}	H(CC[5a]CH)	109.2480	0.041	2	109.2883	0.006	3	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.4207	0.381	8	109.1191	0.216	18	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.0041	0.316	8	109.1191	0.216	18	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.3720	0.010	2	109.1191	0.216	18	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]C[5a]S)(N[5a]N[5a]H)(CCHH){1|O<2>}	H(CC[5a]CH)	110.2995	1.860	2	110.2995	3.461	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]C)(CCHH){1|C<3>,1|O<1>}	H(CC[5a]CH)	109.0695	0.008	2	109.0695	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	108.9880	0.013	2	108.9880	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](C[5a]N[5a]S)(N[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	109.0485	0.035	2	109.0485	0.001	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CCHH){1|Br<1>,1|H<1>}	H(CC[5a]CH)	108.6860	0.000	1	108.6860	0.000	1	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CCHH){1|H<1>}	H(CC[5a]CH)	108.8647	0.179	6	108.8647	0.032	6	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	108.3017	0.400	4	108.3017	0.160	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5]CH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5]CH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]CH)	107.9515	0.037	2	107.9515	0.001	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCHH){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]CH)	108.2475	0.009	2	108.2475	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5]HH)(H)2	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]S)(CCHH){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]CH)	108.0420	0.306	4	108.0420	0.093	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]CH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	108.6180	0.156	4	108.6180	0.024	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	H(CC[5a]CH)	108.9780	0.010	2	108.9780	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.4365	0.121	4	109.4365	0.015	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[5a]HH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	108.5649	0.180	14	108.5649	0.032	14	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6]HH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6]HH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.8885	0.011	2	108.8885	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]2C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	H(CC[5a]CH)	108.3155	0.005	2	108.3155	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]2H)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){2|H<1>}	H(CC[5a]CH)	108.8765	0.008	2	108.8765	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]CH)(H)2	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	H(CC[5a]CH)	108.9980	0.021	2	108.9980	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.9120	0.014	2	108.9120	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CClCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CClCH)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	109.0475	0.013	2	109.0475	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCo2C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCo2C)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]P)(CCHH){2|H<1>}	H(CC[5a]CH)	109.5910	0.004	2	109.5910	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CF3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CF3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.9970	0.046	4	108.9970	0.002	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a,6a]P)(N[5a]C[5a,6a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	109.4400	0.000	1	109.4400	0.000	1	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.0468	0.144	4	109.0468	0.021	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]C)(N[5a]N[5a]H)(CCHH){1|H<1>,1|O<1>}	H(CC[5a]CH)	109.0348	0.857	4	109.0348	0.735	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	108.9121	0.149	8	108.9121	0.022	8	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]O)(N[5a]C[5a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	108.9770	0.147	4	108.9770	0.021	4	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](C[5a]C[5a]O)(N[5a]N[5a]H)(CCHH){1|C<3>,1|O<1>}	H(CC[5a]CH)	108.8770	0.000	1	108.8770	0.000	1	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHH){2|C<3>}	H(CC[5a]CH)	108.3620	0.011	2	108.3620	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>}	H(CC[5a]CH)	109.6930	0.016	2	109.6930	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]S)(CCHH){2|H<1>}	H(CC[5a]CH)	109.6795	0.011	2	109.6795	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	109.0640	0.000	1	109.0640	0.000	1	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[5a]H)(N[5a]N[5a]S)(CCHH){1|C<3>}	H(CC[5a]CH)	109.2425	0.074	2	109.2425	0.006	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[6a]N[5a])(CCHH){4|C<3>}	H(CC[5a]CH)	108.2725	0.033	2	108.2725	0.001	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	106.5165	0.375	2	106.5165	0.141	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]V)(CCHH){1|H<1>}	H(CC[5a]CH)	111.5190	0.895	2	111.5190	0.801	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.4890	0.011	2	108.4890	0.000	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHO)(H)2	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCHH){3|C<3>}	H(CC[5a]CH)	109.3475	0.039	2	109.3475	0.002	2	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHSS)(H)2	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHSS)(H)2	C[5a](C[5a]C[5a,6]H)(N[5a]C[5a,6]C)(CCHH){1|C<3>,1|C<4>}	H(CC[5a]CH)	109.6050	0.000	1	109.6050	0.000	1	108.8667	0.604	228	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(CCHH)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,5a]C[5a])(CCHH)(H)2	C[5a](N[5a,5a]C[5a,5a]C[5a])(C[5a]C[5a]P)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	108.2295	0.033	2	108.2295	0.001	2	108.2100	0.479	4	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,5a]C[5a])(CH3)(H)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,5a]C[5a])(CH3)(H)2	C[5a](N[5a,5a]C[5a,5a]B[5a])(C[5a]C[5a]H)(CCHH){1|H<1>,1|N<2>,1|N<3>,2|F<1>}	H(CC[5a]CH)	108.1905	1.197	2	108.1905	1.433	2	108.2100	0.479	4	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6]C[5a])(CCHH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]CH)	108.7253	0.136	6	108.7253	0.018	6	108.7061	0.176	11	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(CC[6a]HH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6]C[5a])(CC[6a]HH)(H)2	C[5a](N[5a,6]C[5a,6]B[6])(C[5a]C[5a]H)(CCHH){1|C<3>,1|H<1>,1|N<3>,2|F<1>}	H(CC[5a]CH)	108.7360	0.000	1	108.7360	0.000	1	108.7061	0.176	11	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(CH3)(H)2	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6]C[5a])(CH3)(H)2	C[5a](N[5a,6]C[5a,6,6a]C[6])(C[5a]C[5a,6a]C)(CCHH){1|C<4>,2|C<3>,2|H<1>}	H(CC[5a]CH)	109.1365	0.889	2	109.1365	0.790	2	108.7061	0.176	11	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(COPP)(H)2	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6]C[5a])(COPP)(H)2	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.2030	0.018	2	108.2030	0.000	2	108.7061	0.176	11	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|C<4>,1|O<2>,2|C<3>}	H(CC[5a]CH)	109.3105	0.030	2	109.1935	0.019	4	108.9815	0.041	10	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]C)(CCHH){1|H<1>,3|C<3>}	H(CC[5a]CH)	109.0765	0.028	2	109.1935	0.019	4	108.9815	0.041	10	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])(CCHH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[5a]H)(CCHH){2|C<3>,2|H<1>}	H(CC[5a]CH)	108.8290	0.018	2	108.8290	0.000	2	108.9815	0.041	10	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(CF3)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])(CF3)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCHH){1|H<1>,2|C<3>}	H(CC[5a]CH)	108.7845	0.009	2	108.7845	0.000	2	108.9815	0.041	10	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(CHHO)(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]N[5a,6a]C[5a])(CHHO)(H)2	C[5a](N[5a,6a]C[5a,6a]N[6a])(C[5a]N[5a]H)(CCHH){2|C<3>}	H(CC[5a]CH)	108.9070	0.014	2	108.9070	0.000	2	108.9815	0.041	10	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](N[5a]C[5a]N[5a])(C[5a]N[5a]C)(CCHH){1|C<3>,1|N<2>}	H(CC[5a]CH)	108.5485	0.032	2	108.5485	0.001	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){3|C<3>}	H(CC[5a]CH)	108.7690	0.410	3	108.7690	0.168	3	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHH)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]Si)(CCHH){2|C<3>}	H(CC[5a]CH)	108.8275	0.142	2	108.8275	0.020	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHO)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CCHO)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){2|C<3>,2|N<2>}	H(CC[5a]CH)	109.1025	0.009	2	109.1025	0.000	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]CC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>}	H(CC[5a]CH)	107.6130	0.052	2	107.6130	0.003	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCHH){2|C<3>,2|N<2>}	H(CC[5a]CH)	109.0885	0.019	2	109.0885	0.000	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CF3)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CF3)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]N[5a]C)(CCHH){3|C<3>}	H(CC[5a]CH)	108.8135	0.094	2	108.8135	0.009	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CF3)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CF3)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]C)(CCHH){2|C<3>}	H(CC[5a]CH)	108.7025	0.019	2	108.7025	0.000	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCHH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CH)	108.9260	0.014	2	108.9260	0.000	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CH3)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]C[5a]H)(CCHH){1|C<3>,1|C<4>,1|N<2>}	H(CC[5a]CH)	108.9650	0.014	2	108.9650	0.000	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHN)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]N[5a]H)(CCHH){1|H<1>}	H(CC[5a]CH)	109.5810	0.955	2	109.5810	0.911	2	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHS)(H)2	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(CCHH)	H(CC[5a]CH)	C(C[5a]C[5a]N[5a])(CHHS)(H)2	C[5a](N[5a]N[5a]Pd)(C[5a]C[5a]H)(CCHH){1|C<4>}	H(CC[5a]CH)	109.2860	0.000	1	109.2860	0.000	1	108.8304	0.266	24	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(CC[5a]C[5]H)	108.7509	0.319	14	108.7509	0.102	14	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(CC[5a]C[5]H)	108.7800	0.000	1	108.7800	0.000	1	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2Ti)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2Ti)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]C[5]H)	109.1130	0.314	4	109.1130	0.098	4	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(CC[5a]C[5]H)	109.0259	0.217	8	109.0259	0.047	8	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[5]HH){2|C<3>,2|H<1>}	H(CC[5a]C[5]H)	108.9900	0.006	2	108.9900	0.000	2	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	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>}	H(CC[5a]C[5]H)	108.5915	0.091	2	108.9904	0.120	9	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	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>}	H(CC[5a]C[5]H)	109.5060	0.047	2	108.9904	0.120	9	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(CC[5a]C[5]H)	108.9438	0.149	5	108.9904	0.120	9	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]N)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(CC[5a]C[5]H)	107.9058	0.175	5	107.9058	0.031	5	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HH){2|C<3>,2|H<1>}	H(CC[5a]C[5]H)	108.8395	0.053	2	108.8395	0.003	2	108.8012	0.188	45	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(C[5]C[5]O[5]P[3])(H)2	C[5a](N[5a,6]C[5a,6]C[6])(C[5a]N[5a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]N[5a,6]C[5a])(C[5]C[5]O[5]P[3])(H)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>}	H(CC[5a]C[5]H)	109.5650	0.004	2	109.5650	0.000	2	109.5650	0.000	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[5]-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5a]C[5a]N[5a])(C[5]C[5]2H)(H)2	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CC[5]HH){1|N<2>,3|C<3>}	H(CC[5a]C[5]H)	108.9220	0.013	2	108.9220	0.000	2	108.9220	0.000	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>,2|H<1>}	H(CC[5a]C[6]H)	109.2820	0.023	2	109.2820	0.001	2	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6,6a]C[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,1|O<2>,2|C<3>}	H(CC[5a]C[6]H)	108.7010	0.014	2	108.7010	0.000	2	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[6]H)	109.3530	0.000	2	109.3530	0.000	2	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>,2|C<4>}	H(CC[5a]C[6]H)	107.7590	0.000	1	108.6265	0.189	6	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>,2|H<1>}	H(CC[5a]C[6]H)	108.8000	0.101	5	108.6265	0.189	6	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2Si)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]2Si)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|C<4>,3|C<3>}	H(CC[5a]C[6]H)	107.9855	0.067	2	107.9855	0.005	2	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]C)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,3|C<3>}	H(CC[5a]C[6]H)	108.7275	0.468	6	108.7275	0.219	6	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6]HH){2|C<3>,2|H<1>}	H(CC[5a]C[6]H)	108.5602	0.342	13	108.5602	0.117	13	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,1|N<3>,2|C<3>}	H(CC[5a]C[6]H)	108.7320	0.066	2	108.7040	0.101	19	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,3|C<3>}	H(CC[5a]C[6]H)	109.3390	0.253	2	108.7040	0.101	19	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){2|C<3>,2|H<1>}	H(CC[5a]C[6]H)	108.6156	0.243	15	108.7040	0.101	19	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]S)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]S)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HH){1|H<1>,3|C<3>}	H(CC[5a]C[6]H)	108.9110	0.007	2	108.9110	0.000	2	108.6898	0.155	54	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6]C[6]2C)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]2)(C[6]C[6]2C)(H)2	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CC[6]HH){1|H<1>}	H(CC[5a]C[6]H)	107.7470	0.303	5	107.7470	0.092	5	107.9574	0.190	7	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:C[6]-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6]C[6]2H)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[5a]C[5a]2)(C[6]C[6]2H)(H)2	C[5a](C[5a]C[5a]C)(C[5a]S[5a]C)(CC[6]HH){1|C<4>}	H(CC[5a]C[6]H)	108.4835	0.013	2	108.4835	0.000	2	107.9574	0.190	7	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a,6a]C[5a])(NCCH)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]B)(CHHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]HN)	108.8915	0.025	2	108.8915	0.001	2	108.8915	0.001	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NC3)(H)2	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NC3)(H)2	C[5a](C[5a]C[5a]N)(C[5a]O[5a]C)(CHHN){1|C<3>}	H(CC[5a]HN)	112.8250	3.005	2	112.8250	9.031	2	111.7084	5.977	5	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]C[5a]H)(C[5a]S[5a]H)(CHHN){1|H<1>}	H(CC[5a]HN)	109.2180	0.000	1	109.2180	0.000	1	111.7084	5.977	5	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]N[5a]C)2(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]2)(NCHH)(H)2	C[5a](C[5a]N[5a]C)2(CHHN){1|H<1>}	H(CC[5a]HN)	111.8370	2.479	2	111.8370	6.146	2	111.7084	5.977	5	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]C)(CHHN){2|H<1>}	H(CC[5a]HN)	108.5880	0.000	1	108.5880	0.000	1	109.2181	0.361	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NC3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NC3)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHN){2|C<3>}	H(CC[5a]HN)	108.2570	0.006	2	108.2570	0.000	2	109.2181	0.361	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCCH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	108.9087	0.291	12	108.9087	0.085	12	109.2181	0.361	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	108.8230	0.030	2	108.8230	0.001	2	109.2181	0.361	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCHH)(H)2	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CHHN){1|C<4>}	H(CC[5a]HN)	109.5875	0.015	2	109.5875	0.000	2	109.2181	0.361	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NFeCC)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NFeCC)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]C[5a]Fe)(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	109.9199	0.222	9	109.9199	0.049	9	109.2181	0.361	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(NCCH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN)	H(CC[5a]HN)	C(C[5a]N[5a,6a]C[5a])(NCCH)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[6a]N[5a])(CHHN){1|N<2>,4|C<3>}	H(CC[5a]HN)	108.8650	0.040	2	108.8650	0.002	2	108.8650	0.002	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NAl2C)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NAl2C)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	109.2723	0.085	6	109.2723	0.007	6	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](N[5a]C[5a,6a]Al)(C[5a]C[5a,6a]H)(CHHN){2|C<3>}	H(CC[5a]HN)	110.1423	0.093	4	110.1423	0.009	4	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	110.2371	0.977	34	110.2367	0.900	36	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NAlCC)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	110.2305	0.043	2	110.2367	0.900	36	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NAlCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NAlCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){1|C<4>,1|H<1>}	H(CC[5a]HN)	109.9771	0.162	30	109.9827	0.027	34	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NAlCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NAlCH)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	110.0250	0.204	4	109.9827	0.027	34	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCoCC)(H)2	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCoCC)(H)2	C[5a](N[5a]N[5a]Co)(C[5a]C[5a]H)(CHHN){1|H<1>}	H(CC[5a]HN)	110.5517	0.083	3	110.5517	0.007	3	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NCuCC)(H)2	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NCuCC)(H)2	C[5a](N[5a]C[5a]Cu)(C[5a]N[5a]H)(CHHN){1|H<1>}	H(CC[5a]HN)	110.1325	0.011	2	110.1325	0.000	2	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NFeCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NFeCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	109.6124	0.246	25	109.6124	0.061	25	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NMnCC)(H)2	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NMnCC)(H)2	C[5a](N[5a]C[5a]Mn)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	109.5373	0.223	6	109.5373	0.050	6	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NMoCC)(H)2	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NMoCC)(H)2	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHN){1|C<3>,1|H<1>}	H(CC[5a]HN)	110.1521	0.232	7	110.1521	0.054	7	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NRuCH)(H)2	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NRuCH)(H)2	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	110.5005	0.049	2	110.5005	0.002	2	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NSnCC)(H)2	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NSnCC)(H)2	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CHHN){2|H<1>}	H(CC[5a]HN)	110.0500	0.052	4	110.0500	0.003	4	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(NZnCC)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN)	H(CC[5a]HN)	C(C[5a]C[5a]N[5a])(NZnCC)(H)2	C[5a](N[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHHN){2|C<3>}	H(CC[5a]HN)	108.4670	0.028	2	108.4670	0.001	2	109.9450	0.390	131	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N[5]-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2Sb)(H)2	C[5a](N[5a]C[5a]Sb)(C[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2Sb)(H)2	C[5a](N[5a]C[5a]Sb)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	109.9313	0.158	4	109.9313	0.025	4	109.8601	0.017	8	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N[5]-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[5]C[5]2Sn)(H)2	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CN[5]HH)	H(CC[5a]N[5]H)	C(C[5a]C[5a]N[5a])(N[5]C[5]2Sn)(H)2	C[5a](N[5a]C[5a]Sn)(C[5a]C[5a]H)(CN[5]HH){1|C<4>,1|H<1>}	H(CC[5a]N[5]H)	109.7890	0.043	4	109.7890	0.002	4	109.8601	0.017	8	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:N[6]-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(N[6]C[6]2Al)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CN[6]HH)	H(CC[5a]N[6]H)	C(C[5a]C[5a]N[5a])(N[6]C[6]2Al)(H)2	C[5a](N[5a]C[5a]Al)(C[5a]C[5a]H)(CN[6]HH){2|H<1>}	H(CC[5a]N[6]H)	109.7540	0.006	2	109.7540	0.000	2	109.7540	0.000	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:O-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OCo3)(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CHHO)	H(CC[5a]HO)	C(C[5a]C[5a]N[5a])(OCo3)(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CHHO){1|C<3>,1|O<1>}	H(CC[5a]HO)	109.1695	0.016	2	109.1695	0.000	2	109.1695	0.000	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6a]2Cu)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6a]2Cu)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	108.5086	0.460	14	108.5086	0.212	14	108.7630	0.832	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){2|H<1>}	H(CC[5a]HP)	109.2385	0.012	4	109.2385	0.000	4	108.7630	0.832	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PFeCC)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Fe)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PFeCC)(H)2	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]Fe)(CHHP){1|C<4>,3|C<3>}	H(CC[5a]HP)	110.0103	0.049	6	110.0103	0.002	6	108.7630	0.832	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PIrCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PIrCC)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	107.3065	0.157	4	107.3065	0.025	4	108.7630	0.832	28	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(PAgCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]N[5a,6]C[5a])(PAgCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Ag<3>,1|Cl<1>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HP)	108.9775	0.118	4	108.9775	0.014	4	108.7229	0.048	15	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(PCuCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]N[5a,6]C[5a])(PCuCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Cl<1>,1|Cu<4>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HP)	108.6940	0.272	4	108.6940	0.074	4	108.7229	0.048	15	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(PPdCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]N[5a,6]C[5a])(PPdCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Cl<1>,1|Pd<4>,1|C<4>,1|H<1>,1|N<3>}	H(CC[5a]HP)	108.5475	0.049	4	108.5939	0.005	7	108.7229	0.048	15	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a,6]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6]C[5a])(PPdCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]N[5a,6]C[5a])(PPdCC)(H)2	C[5a](N[5a,6]C[5a,6]Ge[6])(C[5a]C[5a]H)(CHHP){1|Pd<4>,1|C<4>,1|H<1>,1|N<3>,1|S<2>}	H(CC[5a]HP)	108.6557	0.033	3	108.5939	0.005	7	108.7229	0.048	15	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6]2Ni)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6]2Ni)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.4315	0.249	25	110.4315	0.062	25	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6]2Sc)(H)2	C[5a](N[5a]C[5a]Sc)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6]2Sc)(H)2	C[5a](N[5a]C[5a]Sc)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.0196	0.337	5	110.0196	0.114	5	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6a]2Ir)(H)2	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6a]2Ir)(H)2	C[5a](N[5a]N[5a]Ir)(C[5a]C[5a]H)(CHHP){1|C<3>}	H(CC[5a]HP)	110.2920	0.672	2	110.2920	0.451	2	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6a]2Ni)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6a]2Ni)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.5822	0.209	37	110.5822	0.044	37	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6a]2O)(H)2	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	108.9310	0.082	8	108.9310	0.007	8	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PC[6a]2Pd)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PC[6a]2Pd)(H)2	C[5a](N[5a]C[5a]Pd)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	109.9057	0.102	4	109.9057	0.010	4	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PCoCC)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PCoCC)(H)2	C[5a](N[5a]C[5a]Co)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.3565	0.425	4	110.3565	0.180	4	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PFeCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PFeCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]C)(CHHP){2|C<4>}	H(CC[5a]HP)	110.1787	0.162	6	110.1787	0.026	6	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PFeCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PFeCC)(H)2	C[5a](N[5a]C[5a]Fe)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.1782	0.565	11	110.1782	0.319	11	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PIrCC)(H)2	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PIrCC)(H)2	C[5a](N[5a]C[5a]Ir)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	109.6300	0.182	4	109.6300	0.033	4	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PMoCC)(H)2	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PMoCC)(H)2	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.0906	0.473	16	110.0906	0.223	16	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PNiCC)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PNiCC)(H)2	C[5a](N[5a]C[5a]Ni)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.4094	0.186	61	110.4094	0.034	61	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PPdCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PPdCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){1|Pd<3>,2|H<1>,2|N<3>}	H(CC[5a]HP)	107.2075	0.059	2	107.5140	0.127	4	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PPdCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PPdCC)(H)2	C[5a](N[5a]C[5a]Si[4])(C[5a]C[5a]H)(CHHP){1|Pd<4>,2|H<1>,2|N<3>}	H(CC[5a]HP)	107.8205	0.046	2	107.5140	0.127	4	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PPtCC)(H)2	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PPtCC)(H)2	C[5a](N[5a]C[5a]Pt)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	109.9207	0.097	8	109.9207	0.009	8	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PReCC)(H)2	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PReCC)(H)2	C[5a](N[5a]C[5a]Re)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	109.9875	0.023	2	109.9875	0.001	2	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PRhCC)(H)2	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PRhCC)(H)2	C[5a](N[5a]C[5a]Rh)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	109.9040	0.126	16	109.9040	0.016	16	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P-4:H-1:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(PTiCC)(H)2	C[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H)(CHHP)	H(CC[5a]HP)	C(C[5a]C[5a]N[5a])(PTiCC)(H)2	C[5a](N[5a]C[5a]Ti)(C[5a]C[5a]H)(CHHP){1|C<4>,1|H<1>}	H(CC[5a]HP)	110.0900	0.542	3	110.0900	0.294	3	110.1926	0.326	216	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P[6]-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CP[6]HH)	H(CC[5a]P[6]H)	C(C[5a]C[5a,6a]C[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CP[6]HH){1|H<1>,2|C<3>}	H(CC[5a]P[6]H)	108.7405	0.029	2	108.7405	0.001	2	108.7405	0.001	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:P[6]-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH)	H(CC[5a]P[6]H)	C(C[5a]C[5a]N[5a])(P[6]O[6]2O)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CP[6]HH){1|C<3>,1|C<4>}	H(CC[5a]P[6]H)	108.7075	0.071	2	108.7075	0.005	2	108.7075	0.005	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CHHS){2|C<3>,2|H<1>}	H(CC[5a]HS)	109.8935	0.018	2	109.8935	0.000	2	109.1367	0.291	10	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CHHS){2|C<3>,2|H<1>}	H(CC[5a]HS)	108.9475	0.412	8	108.9475	0.170	8	109.1367	0.291	10	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(SCOO)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]2)(SCOO)(H)2	C[5a](C[5a]C[5a]S[5a])(C[5a]C[5a]H)(CHHS){1|Br<1>,1|C<3>,1|S<2>}	H(CC[5a]HS)	108.3155	0.436	4	108.3155	0.190	4	108.3155	0.190	4	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Br)(N[5a]N[5a]C)(CHHS){1|C<4>}	H(CC[5a]HS)	108.5410	0.018	2	108.5410	0.000	2	108.8476	0.153	12	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[5]OO)(H)2	C[5a](C[5a]C[5a]Cl)(N[5a]N[5a]C)(CHHS){1|C<4>}	H(CC[5a]HS)	108.5515	0.052	2	108.5515	0.003	2	108.8476	0.153	12	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]S)(CHHS){2|C<3>}	H(CC[5a]HS)	109.0280	0.027	2	109.0280	0.001	2	108.8476	0.153	12	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CHHS){1|C<3>,1|H<1>}	H(CC[5a]HS)	108.6817	0.027	4	108.6817	0.001	4	108.8476	0.153	12	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS)	H(CC[5a]HS)	C(C[5a]C[5a]N[5a])(SC[6a]OO)(H)2	C[5a](C[5a]C[5a]H)(N[5a]C[5a]S)(CHHS){1|C<3>,1|C<4>}	H(CC[5a]HS)	109.6015	0.015	2	109.6015	0.000	2	108.8476	0.153	12	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:1:1:	3:3:4:	4:	C[5a]-3:S-4:H-1:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHS)	H(CC[5a]HS)	C(C[5a]N[5a,6a]C[5a])(SC[6a]OO)(H)2	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CHHS){1|H<1>,4|C<3>}	H(CC[5a]HS)	109.0075	0.040	2	109.0075	0.002	2	109.0075	0.002	2	109.0938	0.769	4348	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	2:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a]S[5a])(CF3)(OH)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	114.9690	0.000	1	114.9690	0.000	1	114.9690	0.000	1	114.9690	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:N-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]O[5a])(CCCH)(NC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	H(CC[5a]CN)	106.3150	0.000	1	106.3150	0.000	1	106.3150	0.000	1	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:N-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(CF3)(NS)(H)	C[5a](C[5a]N[5a,5a]C)(S[5a]C[5a,5a])(CCHN){1|C<3>,1|N<2>}	H(CC[5a]CN)	107.8260	0.000	1	107.8260	0.000	1	107.8260	0.000	1	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]N[5a])(CHHN)(OH)(H)	C[5a](C[5a]N[5a]N)(N[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(CC[5a]CO)	106.6535	0.124	2	106.6535	0.015	2	106.6535	0.015	2	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CC3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	108.5380	0.000	1	108.5380	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CCCH)(OC)(H)	C[5a](C[5a]C[5a]C)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(CC[5a]CO)	109.3450	0.000	1	109.3450	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<3>,1|H<1>}	H(CC[5a]CO)	108.2215	0.238	4	108.2215	0.056	4	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CCCN)(OC)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	108.7320	0.000	1	108.7320	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	107.4550	0.282	3	107.4550	0.080	3	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CCHO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	107.3640	0.000	1	107.3640	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(CC[5a]CO)	108.6440	0.000	1	108.6440	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CC[5a]HO)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(CC[5a]CO)	109.1805	1.893	2	109.1805	3.583	2	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CC[5a]N[6]H)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<3>,1|H<1>}	H(CC[5a]CO)	109.6950	0.000	1	109.6950	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){1|C<4>,1|H<1>}	H(CC[5a]CO)	107.5650	0.344	2	107.5650	0.118	2	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CHHN)(OH)(H)	C[5a](C[5a]C[5a,6a]H)(O[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	108.6445	0.746	2	108.6445	0.557	2	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	109.0210	0.350	5	109.0210	0.122	5	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CN[5a]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	109.6260	0.000	1	109.6260	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CN[6]HH)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	108.9870	0.000	1	108.9870	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]O[5a])(CN[6]HH)(OH)(H)	C[5a](C[5a]C[5a,6a]C)(O[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	109.5600	0.000	1	109.5600	0.000	1	108.5788	0.719	27	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(CCHH)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	107.6320	1.262	3	107.6320	1.592	3	107.9512	1.302	6	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(CCHN)(OH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	109.4180	0.000	1	109.4180	0.000	1	107.9512	1.302	6	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CF3)(OSn)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(CF3)(OSn)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHO){2|H<1>}	H(CC[5a]CO)	107.0880	0.000	1	107.0880	0.000	1	107.9512	1.302	6	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(OC)(H)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]S[5a])(CH3)(OC)(H)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCHO){1|C<4>,3|C<3>}	H(CC[5a]CO)	108.3050	0.000	1	108.3050	0.000	1	107.9512	1.302	6	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a,6]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a,6]N[5a])(CCHO)(OH)(H)	C[5a](N[5a,6]C[5a,6]N[6])(N[5a]N[5a])(CCHO){1|C<3>,1|S<2>}	H(CC[5a]CO)	107.6740	0.000	1	107.6740	0.000	1	107.6740	0.000	1	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a]2)(CC[5a]HO)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	103.7550	0.000	1	103.7550	0.000	1	107.7553	2.353	11	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a]2)(CC[6a]HN)(OH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHO)	H(CC[5a]CO)	108.5290	0.000	1	108.5290	0.000	1	107.7553	2.353	11	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a]2)(CH3)(OC)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	109.3110	0.000	1	109.3110	0.000	1	107.7553	2.353	11	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	108.2600	0.956	4	108.2600	0.913	4	107.7553	2.353	11	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a,6a]H)(N[5a]C[5a,6a])(CCHO){2|C<3>}	H(CC[5a]CO)	107.8505	0.743	2	107.8505	0.552	2	107.7553	2.353	11	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:O-2:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]N[5a]2)(CH3)(OH)(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCHO){1|C<4>}	H(CC[5a]CO)	107.4860	0.194	2	107.4860	0.038	2	107.7553	2.353	11	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C-4:S-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS)	H(CC[5a]CS)	C(C[5a]C[5a]S[5a])(CHHN)(SC)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHS){2|H<1>}	H(CC[5a]CS)	108.7970	0.000	1	108.7970	0.000	1	108.7970	0.000	1	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	H(CC[5a]C[5]O)	C(C[5a]C[5a]O[5a])(C[5]C[5]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){2|H<1>}	H(CC[5a]C[5]O)	105.6930	0.000	1	105.6930	0.000	1	107.5817	2.875	4	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	H(CC[5a]C[5]O)	C(C[5a]C[5a]O[5a])(C[5]C[5]N[5]C)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){2|H<1>}	H(CC[5a]C[5]O)	107.0320	0.000	1	107.0320	0.000	1	107.5817	2.875	4	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO)	H(CC[5a]C[5]O)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HO){1|Cl<1>,1|H<1>}	H(CC[5a]C[5]O)	108.8010	1.335	2	108.8010	1.782	2	107.5817	2.875	4	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO)	H(CC[5a]C[5]O)	C(C[5a]C[5a]S[5a])(C[5]C[5]S[5]H)(OH)(H)	C[5a](C[5a]N[5a]Br)(S[5a]C[5a])(CC[5]HO){1|Br<1>}	H(CC[5a]C[5]O)	108.7290	0.133	2	108.7290	0.018	2	108.7290	0.018	2	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:2:4:	4:	C[5a]-3:P-4:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP)	H(CC[5a]OP)	C(C[5a]C[5a]O[5a])(PO3)(OC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CHOP){2|H<1>}	H(CC[5a]OP)	108.4250	0.000	1	108.4250	0.000	1	108.4250	0.000	1	108.1539	1.338	57	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]S)(CCCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]CC)	107.8120	0.000	1	107.8120	0.000	1	107.9953	0.026	3	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|H<1>,3|C<3>}	H(CC[5a]CC)	108.0870	0.042	2	108.0870	0.002	2	107.9953	0.026	3	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:C-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CN)(H)	C[5a](C[5a]C[5a,6a]S)(N[5a]C[5a,6a]S)(CCCH){2|C<3>}	H(CC[5a]CC)	107.6110	0.000	1	107.6110	0.000	1	107.6110	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(CC[6a]HH)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCHO){1|H<1>,1|S<4>,4|C<3>}	H(CC[5a]CO)	107.7820	0.472	2	107.7820	0.223	2	108.3480	0.711	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(CF3)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]O[5a]C)(CCHO){1|H<1>,2|C<3>}	H(CC[5a]CO)	109.4750	0.000	1	109.4750	0.000	1	108.3480	0.711	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a,6a]C[5a])(CH3)(OC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]C[5])(CCHO){1|C<4>,1|H<1>,3|C<3>}	H(CC[5a]CO)	108.3530	0.000	1	108.3530	0.000	1	108.3480	0.711	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]2)(CCHH)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	H(CC[5a]CO)	108.1720	0.000	1	108.1720	0.000	1	108.7770	0.338	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]2)(CC[6,6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	H(CC[5a]CO)	108.4630	0.000	1	108.4630	0.000	1	108.7770	0.338	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]2)(CC[6]HH)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CCHO){1|H<1>}	H(CC[5a]CO)	109.2365	0.356	2	109.2365	0.127	2	108.7770	0.338	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]N[5a])(CCCH)(OH)(H)	C[5a](C[5a]C[5a]F)(N[5a]N[5a]C)(CCHO){1|H<1>}	H(CC[5a]CO)	107.9790	0.000	1	107.9790	0.000	1	108.6385	0.208	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]N[5a])(CC[6a]HS)(OC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCHO){2|C<3>}	H(CC[5a]CO)	108.6880	0.000	1	108.6880	0.000	1	108.6385	0.208	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]N[5a])(CH3)(OH)(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCHO){1|C<4>}	H(CC[5a]CO)	108.9700	0.000	1	108.9700	0.000	1	108.6385	0.208	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	H(CC[5a]CO)	C(C[5a]C[5a]N[5a])(CHHO)(OH)(H)	C[5a](C[5a]N[5a]C)(N[5a]N[5a]C)(CCHO)	H(CC[5a]CO)	108.9170	0.000	1	108.9170	0.000	1	108.6385	0.208	4	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C-4:S-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS)	H(CC[5a]CS)	C(C[5a]C[5a]N[5a])(CCHH)(SC)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCHS){2|C<3>}	H(CC[5a]CS)	106.6370	0.000	1	106.6370	0.000	1	106.6370	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]HO)	H(CC[5a]C[5]O)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]N[5]H)(OH)(H)	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>}	H(CC[5a]C[5]O)	109.6550	0.000	1	109.6550	0.000	1	109.6550	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C[5]-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO)	H(CC[5a]C[5]O)	C(C[5a]C[5a]2)(C[5]C[5]2C)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]HO){1|H<1>}	H(CC[5a]C[5]O)	107.8427	0.438	3	107.8427	0.192	3	107.8427	0.192	3	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C[6]-4:C-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CH)	H(CC[5a]C[6]C)	C(C[5a]C[5a,6a]C[5a])(C[6]C[5,6]C[6]H)(CC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]CH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]C[6]C)	107.6110	0.000	1	107.6110	0.000	1	107.6110	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C[6]-4:N-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HN)	H(CC[5a]C[6]N)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]H)(NN)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HN){1|C<4>,1|S<4>,2|C<3>}	H(CC[5a]C[6]N)	107.0150	0.000	1	107.0150	0.000	1	107.0150	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C[6]-4:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[6]C[6]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	H(CC[5a]C[6]O)	C(C[5a]C[5a]2)(C[6]C[6]2C)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	H(CC[5a]C[6]O)	107.8750	0.000	1	107.8750	0.000	1	107.8750	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:C[6]-4:S-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HS)	H(CC[5a]C[6]S)	C(C[5a]C[5a,6a]C[5a])(C[6]C[6]N[6]O)(SC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[6]HS){2|C<3>,2|H<1>}	H(CC[5a]C[6]S)	108.1740	0.000	1	108.1740	0.000	1	108.1740	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:2:1:	3:3:4:	4:	C[5a]-3:O-4:O-2:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(OCo3)(OH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CHOO)	H(CC[5a]OO)	C(C[5a]C[5a]N[5a])(OCo3)(OH)(H)	C[5a](C[5a]C[5a]N)(N[5a]N[5a]C)(CHOO){1|C<3>,1|O<1>}	H(CC[5a]OO)	107.4420	0.000	1	107.4420	0.000	1	107.4420	0.000	1	108.1765	0.569	26	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:C-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]O[5a])(CCCH)(CNO)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH){1|C<3>}	H(CC[5a]CC)	108.2270	0.000	1	108.2270	0.000	1	108.2270	0.000	1	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:C-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]S[5a])(CC[6a]CH)(CNO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	H(CC[5a]CC)	108.8885	0.310	2	108.8885	0.096	2	108.8885	0.096	2	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]O[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(O[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	H(CC[5a]CN)	107.1370	0.000	1	107.1370	0.000	1	108.2372	0.376	6	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|N<3>}	H(CC[5a]CN)	108.6100	0.000	1	108.6100	0.000	1	108.2372	0.376	6	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]O[5a])(CC[6a]HH)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|S<2>}	H(CC[5a]CN)	108.1180	0.188	2	108.1180	0.035	2	108.2372	0.376	6	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]O[5a])(CH3)(NHS)(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCHN){1|S<2>}	H(CC[5a]CN)	108.7200	0.001	2	108.7200	0.000	2	108.2372	0.376	6	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]S[5a])(CCCH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	H(CC[5a]CN)	107.3272	0.870	8	107.3272	0.756	8	108.4630	0.900	34	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]S[5a])(CC[6a]HH)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	H(CC[5a]CN)	108.8714	0.651	24	108.8714	0.424	24	108.4630	0.900	34	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	2:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]S[5a])(CH3)(NCH)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CCHN){1|C<3>,1|H<1>}	H(CC[5a]CN)	108.1060	0.297	2	108.1060	0.088	2	108.4630	0.900	34	108.4458	0.771	43	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(CN[5]O)(H)	C[5a](C[5a]S[5a]H)(N[5a]C[5a])(CCCH){1|C<3>}	H(CC[5a]CC)	109.1840	0.000	1	109.1840	0.000	1	109.1840	0.000	1	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CCCN)(CCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	106.6160	0.000	1	106.6160	0.000	1	106.6177	2.124	3	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CHHN)(CCN)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	106.6185	2.061	2	106.6185	4.249	2	106.6177	2.124	3	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:C[6a]-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]CH)	H(CC[5a]C[6a]C)	C(C[5a]C[5a]N[5a])(CC[5a]C[6a]H)(C[6a]C[6a]2)(H)	C[5a](C[5a]O[5a]C)(N[5a]C[5a])(CC[6a]CH){1|C<4>}	H(CC[5a]C[6a]C)	106.1450	0.000	1	106.1450	0.000	1	106.1450	0.000	1	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]N[5a])(CH3)(NCH)(H)	C[5a](C[5a]C[5a]H)(N[5a]O[5a])(CCHN){1|C<4>}	H(CC[5a]CN)	108.3785	0.401	2	108.3785	0.161	2	108.3785	0.161	2	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]O[5a])(CC3)(NHS)(H)	C[5a](C[5a]N[5a]O)(O[5a]C[5a])(CCHN){1|C<3>}	H(CC[5a]CN)	106.3010	0.000	1	106.3010	0.000	1	107.5057	0.505	19	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){1|C<4>,1|H<1>}	H(CC[5a]CN)	107.5142	0.708	15	107.5181	0.468	16	107.5057	0.505	19	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]O[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	H(CC[5a]CN)	107.5760	0.000	1	107.5181	0.468	16	107.5057	0.505	19	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]O[5a])(CCHH)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCHN){2|H<1>}	H(CC[5a]CN)	108.0095	0.334	2	108.0095	0.112	2	107.5057	0.505	19	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(CCCH)(NCH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){1|H<1>,1|O<2>}	H(CC[5a]CN)	107.6880	0.000	1	107.6880	0.000	1	107.4604	0.310	5	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(CF3)(NHS)(H)	C[5a](C[5a]N[5a,5a]C[6a])(S[5a]C[5a,5a])(CCHN){2|C<3>,2|N<2>}	H(CC[5a]CN)	106.7000	0.000	1	106.7000	0.000	1	107.4604	0.310	5	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(CH3)(NCO)(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCHN){2|C<3>}	H(CC[5a]CN)	107.3445	0.006	2	107.3445	0.000	2	107.4604	0.310	5	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]S[5a])(CH3)(NHP)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCHN){2|H<1>}	H(CC[5a]CN)	108.2250	0.000	1	108.2250	0.000	1	107.4604	0.310	5	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	H(CC[5a]CN)	108.9290	0.115	2	108.9290	0.013	2	108.5434	0.124	10	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]2)(CCCH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	H(CC[5a]CN)	108.6100	0.000	1	108.6100	0.000	1	108.5434	0.124	10	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]2)(CCHH)(NCH)(H)	C[5a](N[5a]N[5a]C)(N[5a]N[5a])(CCHN)	H(CC[5a]CN)	108.4563	0.505	3	108.4563	0.255	3	108.5434	0.124	10	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]2)(CH3)(NCH)(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCHN){1|C<3>,1|C<4>}	H(CC[5a]CN)	108.3992	0.250	4	108.3992	0.062	4	108.5434	0.124	10	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C[5]H)	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]C)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[5a,6a]N)(O[5a]C[5a,6a])(CC[6a]C[5]H){2|C<3>}	H(CC[5a]C[6a]C[5])	106.2630	0.000	1	106.2630	0.000	1	106.2630	0.000	1	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN)	H(CC[5a]C[5]N)	C(C[5a]C[5a]O[5a])(C[5]C[5]2Fe)(NHS)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN){2|H<1>}	H(CC[5a]C[5]N)	108.7560	0.000	1	108.7560	0.000	1	107.5875	2.731	2	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN)	H(CC[5a]C[5]N)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HN){2|H<1>}	H(CC[5a]C[5]N)	106.4190	0.000	1	106.4190	0.000	1	107.5875	2.731	2	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:2:4:	4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN)	H(CC[5a]C[5]N)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(NC[6a]H)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HN){2|H<1>}	H(CC[5a]C[5]N)	106.4830	0.000	1	106.4830	0.000	1	106.4830	0.000	1	107.6712	0.893	45	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCCH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]CC)	108.1270	0.000	1	108.1270	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	106.3580	0.000	1	106.3580	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	105.9850	0.000	1	105.9850	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	107.2780	0.000	1	107.2780	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	108.1340	0.000	1	108.1340	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CC[5a]HH)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	105.9445	0.169	2	105.9445	0.029	2	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	108.2880	0.000	1	108.2880	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)(CCH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	108.2950	0.000	1	108.2950	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CHHN)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	108.9460	0.000	1	108.9460	0.000	1	107.3300	1.374	10	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CCHH)(CCH)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH){1|H<1>}	H(CC[5a]CC)	108.1640	0.000	1	108.1640	0.000	1	108.2262	0.128	4	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a,6a]H)(C[5a]N[5a,6a]C)(CCCH){1|C<3>,1|N<2>}	H(CC[5a]CC)	108.0150	0.235	2	108.0150	0.055	2	108.2262	0.128	4	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CC[6a]HH)(COO)(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]H)(CCCH){1|H<1>,1|S<4>}	H(CC[5a]CC)	108.7110	0.000	1	108.7110	0.000	1	108.2262	0.128	4	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCCH)(COO)(H)	C[5a](C[5a]C[5a,6a]C[5])(N[5a]C[5a,6a]H)(CCCH){1|C<4>,1|H<1>,1|N<4>,2|C<3>}	H(CC[5a]CC)	107.0705	0.356	2	107.0705	0.127	2	107.5884	1.293	7	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CCH)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(CC[5a]CC)	108.0165	0.050	2	108.0165	0.003	2	107.5884	1.293	7	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CCS)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	H(CC[5a]CC)	105.5670	0.000	1	105.5670	0.000	1	107.5884	1.293	7	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CC[6]HH)(CNO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(CC[5a]CC)	108.6890	0.464	2	108.6890	0.215	2	107.5884	1.293	7	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a,6a]C[6a])(C[5a]C[5a,6a]H)(CCCH){4|C<3>}	H(CC[5a]CC)	108.5810	0.000	1	108.5810	0.000	1	106.6493	3.273	3	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:C-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)(COO)(H)	C[5a](N[5a]C[5a]Zn)(C[5a]C[5a]C)(CCCH){1|C<3>,1|C<4>}	H(CC[5a]CC)	105.6835	0.974	2	105.6835	0.948	2	106.6493	3.273	3	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(CCHH)(NCC)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|S<4>,3|C<3>}	H(CC[5a]CN)	105.9360	0.000	1	105.9360	0.000	1	106.4330	0.296	3	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:N-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a,6a]C[5a])(CF3)(NHS)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CN)	106.6815	0.472	2	106.6815	0.222	2	106.4330	0.296	3	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a,6a]C[5a])(CCHH)(NHS)(H)	C[5a](N[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHN){1|H<1>,2|C<3>}	H(CC[5a]CN)	106.5700	0.000	1	106.5700	0.000	1	106.5700	0.000	1	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C-4:N-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(NRuC)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CCHN)	H(CC[5a]CN)	C(C[5a]C[5a]N[5a])(CCHH)(NRuC)(H)	C[5a](N[5a]C[5a]Ru)(C[5a]C[5a]H)(CCHN){2|H<1>}	H(CC[5a]CN)	107.9510	0.000	1	107.9510	0.000	1	107.9510	0.000	1	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C[5]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]C)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|H<1>,3|C<3>}	H(CC[5a]C[5]C)	107.7915	0.087	2	107.7915	0.008	2	107.8043	0.004	3	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C[5]-4:C-3:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5,6a]C[5]H)(COO)(H)	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>}	H(CC[5a]C[5]C)	107.8300	0.000	1	107.8300	0.000	1	107.8043	0.004	3	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	H(CC[5a]C[5]N)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	H(CC[5a]C[5]N)	105.6240	0.000	1	105.6240	0.000	1	106.0105	0.299	2	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C[5]-4:N-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN)	H(CC[5a]C[5]N)	C(C[5a]C[5a]N[5a])(C[5]C[5]O[5]H)(NCO)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CC[5]HN){2|H<1>}	H(CC[5a]C[5]N)	106.3970	0.000	1	106.3970	0.000	1	106.0105	0.299	2	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C[5]-4:N-3:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN)	H(CC[5a]C[5]N)	C(C[5a]C[5a]N[5a])(C[5]C[5]N[5]H)(NC[6a]H)(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CC[5]HN){2|C<3>,2|H<1>}	H(CC[5a]C[5]N)	105.6290	0.000	1	105.6290	0.000	1	105.6290	0.000	1	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:C[6]-4:C-3:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH)	H(CC[5a]C[6]C)	C(C[5a]C[5a]N[5a])(C[6]C[6]2H)(COO)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CC[6]CH){2|C<3>}	H(CC[5a]C[6]C)	107.3210	0.000	1	107.3210	0.000	1	107.3210	0.000	1	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:3:4:	4:	C[5a]-3:P-4:N-3:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP)	H(CC[5a]NP)	C(C[5a]C[5a]2)(PO3)(NCH)(H)	C[5a](C[5a]C[6a]N[5a])(C[5a]N[5a]H)(CHNP){3|C<3>}	H(CC[5a]NP)	110.4980	0.000	1	110.4980	0.000	1	110.4980	0.000	1	107.3506	1.485	37	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:4:3:	4:	C[5a]-3:C[3]-4:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[3]H)(C[5a]N[5a]C)	H(CC[5a]C[6a]C[3])	C(C[5a]C[5a,6a]C[5a])(C[3]C[3]O[3]C)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[3]H)(C[5a]N[5a]C){2|C<3>,2|H<1>}	H(CC[5a]C[6a]C[3])	105.5320	0.000	1	105.5320	0.000	1	105.5320	0.000	1	105.8915	0.258	2	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	3:4:3:	4:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C[5a,6a]-3:C-4:C[5a]-3:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(CC[6a]C[5]H)(C[5a]N[5a]H)	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]O[5]H)(C[6a]C[6a]2)(H)	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>}	H(CC[5a]C[6a]C[5])	106.2510	0.000	1	106.2510	0.000	1	106.2510	0.000	1	105.8915	0.258	2	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:3:1:	4:3:2:	4:	C[5a]-3:C[5]-4:C[6a]-3:H-1:	C-4:C[5a]-3:S[5a]-2:	C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]2Ru)(C[6a]C[6a]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a])	H(CC[5a]C[6a]C[5])	C(C[5a]C[5a]S[5a])(C[5]C[5]2Ru)(C[6a]C[6a]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(S[5a]C[5a]){1|C<4>,1|H<1>}	H(CC[5a]C[6a]C[5])	108.1745	0.507	2	108.1745	0.257	2	108.1745	0.257	2	108.1745	0.257	2	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a])(N[5a]N[5a])(CCCH){1|Pd<4>,1|C<3>}	H(CC[5a]CC)	108.2540	0.000	1	108.2540	0.000	1	108.2540	0.000	1	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CCHH)2(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]O[5a])(CCHH)2(H)	C[5a](N[5a]C[5a])(O[5a]N[5a])(CCCH){1|C<4>}	H(CC[5a]CC)	107.9610	0.000	1	107.9610	0.000	1	107.4273	2.373	6	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]O[5a])(CC[6a]CH)(CH3)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH){2|C<3>}	H(CC[5a]CC)	108.6510	0.000	1	108.6510	0.000	1	107.4273	2.373	6	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]O[5a])(CC[6a]HN)(CCHH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CCCH){2|C<3>}	H(CC[5a]CC)	107.3380	0.000	1	107.3380	0.000	1	107.4273	2.373	6	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CH3)2(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]O[5a])(CH3)2(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH){1|C<3>}	H(CC[5a]CC)	108.1055	0.087	2	106.8713	4.573	3	107.4273	2.373	6	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(CH3)2(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]O[5a])(CH3)2(H)	C[5a](N[5a]N[5a])(O[5a]C[5a])(CCCH){1|C<4>}	H(CC[5a]CC)	104.4030	0.000	1	106.8713	4.573	3	107.4273	2.373	6	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]S[5a])(CC[6a]HN)(CHHO)(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){2|C<3>}	H(CC[5a]CC)	108.0950	0.000	1	108.0950	0.000	1	107.8415	0.129	2	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[5a]N[5a]S[5a])(CH3)2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]S[5a])(CH3)2(H)	C[5a](N[5a]C[5a,6a])(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	H(CC[5a]CC)	107.5880	0.000	1	107.5880	0.000	1	107.8415	0.129	2	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C[5]-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(C[5]C[5]2Fe)(CH3)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]N[5a]O[5a])(C[5]C[5]2Fe)(CH3)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH){2|C<3>}	H(CC[5a]C[5]C)	108.1970	0.000	1	108.1970	0.000	1	107.3865	1.314	2	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	2:2:4:	4:	C[5a]-3:C[5]-4:C-4:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]N[5a]O[5a])(C[5]S[5]2H)(CC[6a]CH)(H)	C[5a](N[5a]C[5a,6a])(O[5a]C[5a,6a])(CC[5]CH){2|C<3>}	H(CC[5a]C[5]C)	106.5760	0.000	1	106.5760	0.000	1	107.3865	1.314	2	107.5704	1.411	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]O[5a])(CC[6a]HH)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]O[5a])(CC[6a]HH)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(O[5a]N[5a])(CCCH){1|C<3>,1|C<4>,1|N<2>}	H(CC[5a]CC)	107.1880	0.000	1	107.1880	0.000	1	107.1880	0.000	1	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a,6a]S[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]S[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[5,6a])(S[5a]C[5a])(CCCH){1|C<4>,3|C<3>}	H(CC[5a]CC)	107.9600	0.000	1	107.9600	0.000	1	107.9600	0.000	1	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]N[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[6])(N[5a]N[5a,6a])(CCCH){1|C<4>,1|N<2>,2|C<3>}	H(CC[5a]CC)	107.9290	0.000	1	107.9290	0.000	1	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH){4|C<3>}	H(CC[5a]CC)	107.3000	0.000	1	107.3000	0.000	1	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[6a])(N[5a]N[5a,6a])(CCCH){1|N<2>,3|C<3>}	H(CC[5a]CC)	107.9235	0.002	2	107.9235	0.000	2	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]Br)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	H(CC[5a]CC)	98.1778	0.000	1	98.1778	0.000	1	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]O[5a])(CCCH){3|C<3>}	H(CC[5a]CC)	107.4000	0.065	2	107.4000	0.004	2	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|C<4>}	H(CC[5a]CC)	107.2047	2.240	7	107.5688	2.269	17	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|B<4>,1|H<1>}	H(CC[5a]CC)	107.6373	0.335	3	107.5688	2.269	17	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|H<1>}	H(CC[5a]CC)	108.0077	0.050	3	107.5688	2.269	17	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<3>,1|O<2>}	H(CC[5a]CC)	107.4905	1.935	2	107.5688	2.269	17	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a])(CCCH){1|C<4>,1|H<1>}	H(CC[5a]CC)	108.1605	0.015	2	107.5688	2.269	17	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a])(CCCH){1|H<1>,1|P<4>}	H(CC[5a]CC)	107.6930	0.000	1	107.6930	0.000	1	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]S[5a]C)(N[5a]C[5a])(CCCH){1|N<3>}	H(CC[5a]CC)	108.1380	0.000	1	108.1380	0.000	1	107.2521	4.910	26	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CCCO)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	107.7840	0.000	1	107.7840	0.000	1	108.3203	1.658	6	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CCHH)(CF3)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	H(CC[5a]CC)	108.0510	0.000	1	108.0510	0.000	1	108.3203	1.658	6	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)(CH3)(H)	C[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CCHH)(CH3)(H)	C[5a](C[5a]C[5a,6a]C[6])(O[5a]C[5a,6a])(CCCH){1|C<4>,3|C<3>}	H(CC[5a]CC)	106.6840	0.000	1	106.6840	0.000	1	108.3203	1.658	6	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	108.6560	0.000	1	108.6560	0.000	1	108.3203	1.658	6	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CCHH)2(H)	C[5a](C[5a]C[5a]H)(O[5a]N[5a])(CCCH){1|C<3>}	H(CC[5a]CC)	110.5820	0.000	1	110.5820	0.000	1	108.3203	1.658	6	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(CHHO)(CH3)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]O[5a])(CHHO)(CH3)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CCCH){1|C<3>}	H(CC[5a]CC)	108.1650	0.000	1	108.1650	0.000	1	108.3203	1.658	6	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CCCH)(CCHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	107.7850	0.000	1	107.7850	0.000	1	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CCHN)(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CCHN)(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	108.3550	0.000	1	108.3550	0.000	1	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,5a]C)(S[5a]C[5a,5a])(CCCH){2|S<2>}	H(CC[5a]CC)	107.3550	0.000	1	107.3550	0.000	1	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6]C)(S[5a]C[5a,6])(CCCH){1|C<2>,1|C<3>}	H(CC[5a]CC)	107.6040	0.000	1	107.6040	0.000	1	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C[5])(S[5a]C[5a,6a])(CCCH){1|C<4>,3|C<3>}	H(CC[5a]CC)	107.5790	0.000	1	107.5790	0.000	1	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]H)(S[5a]C[5a,6a])(CCCH){1|C<3>,1|N<2>}	H(CC[5a]CC)	107.8055	0.115	2	107.8055	0.013	2	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C)(S[5a]C[5a])(CCCH){2|S<2>}	H(CC[5a]CC)	107.4218	0.570	4	107.4218	0.325	4	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CH3)2(H)	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CCCH){1|N<3>}	H(CC[5a]CC)	107.4450	0.643	2	107.4450	0.414	2	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(CHHO)(CH3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]S[5a])(CHHO)(CH3)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CCCH){1|C<4>,1|H<1>}	H(CC[5a]CC)	107.5790	0.000	1	107.5790	0.000	1	107.6032	0.179	14	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a,6a]C)(N[5a]C[5a,6a])(CCCH){2|C<3>}	H(CC[5a]CC)	108.1720	0.000	1	108.1720	0.000	1	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a,6a]C[6a])(N[5a]C[5a,6a])(CCCH){4|C<3>}	H(CC[5a]CC)	108.0180	0.000	1	108.0180	0.000	1	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]C)(N[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	105.5590	0.000	1	105.5590	0.000	1	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]C)(N[5a]N[5a])(CCCH){1|H<1>,1|O<1>}	H(CC[5a]CC)	107.9540	0.000	1	107.9540	0.000	1	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]Co)(N[5a]C[5a])(CCCH){1|H<1>,1|P<3>}	H(CC[5a]CC)	107.3820	0.000	1	107.3820	0.000	1	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|C<3>,1|C<4>}	H(CC[5a]CC)	107.3947	0.110	3	107.4843	0.040	4	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCCH){1|H<1>,1|P<4>}	H(CC[5a]CC)	107.7530	0.000	1	107.4843	0.040	4	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]N)(N[5a]N[5a])(CCCH){1|C<3>,1|O<1>}	H(CC[5a]CC)	107.9270	0.680	3	107.9270	0.462	3	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]N[5a]2)(CH3)2(H)	C[5a](N[5a]C[5a]Ni)(N[5a]C[5a])(CCCH){2|H<1>}	H(CC[5a]CC)	108.3030	0.000	1	108.3030	0.000	1	107.6235	0.562	13	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C-4:N-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN)	H(CC[5a]CN)	C(C[5a]N[5a]2)(CCCH)(NCHH)(H)	C[5a](N[5a]C[5a]H)(N[5a]C[5a])(CCHN){2|H<1>}	H(CC[5a]CN)	108.1095	0.872	2	108.1095	0.760	2	108.1095	0.760	2	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]C[5a]O[5a])(C[5]C[5]O[5]H)(CCHH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){1|C<3>,1|H<1>}	H(CC[5a]C[5]C)	107.8090	0.000	1	107.8090	0.000	1	107.8090	0.000	1	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]2N)(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	H(CC[5a]C[5]C)	107.8100	0.000	1	107.8100	0.000	1	107.2290	0.675	2	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]C[5a]S[5a])(C[5]C[5]O[5]C)(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	H(CC[5a]C[5]C)	106.6480	0.000	1	106.6480	0.000	1	107.2290	0.675	2	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:C[6]-4:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH)	H(CC[5a]C[6]C)	C(C[5a]C[5a]S[5a])(C[6]C[6]2H)(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[6]CH){2|H<1>}	H(CC[5a]C[6]C)	107.1100	0.000	1	107.1100	0.000	1	107.1100	0.000	1	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:S-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	H(CC[5a]CS)	C(C[5a]N[5a]2)(SC[6a]OO)(CCHH)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	H(CC[5a]CS)	107.9073	0.050	3	107.9073	0.003	3	107.3476	0.598	5	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:2:4:	4:	C[5a]-3:S-4:C-4:H-1:	N[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	H(CC[5a]CS)	C(C[5a]N[5a]2)(SC[6a]OO)(CH3)(H)	C[5a](N[5a]N[5a]H)(N[5a]N[5a])(CCHS)	H(CC[5a]CS)	106.5080	0.197	2	106.5080	0.039	2	107.3476	0.598	5	107.5210	2.133	72	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,5a]C[5a])(CH3)2(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,5a]C[5a])(CH3)2(H)	C[5a](C[5a,5a]C[5a,5a]S[5a])(C[5a]S[5a]C)(CCCH){1|C<3>,1|S<2>}	H(CC[5a]CC)	107.5570	0.000	1	107.5570	0.000	1	107.5570	0.000	1	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a,6]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a,6])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a,6])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a,6]N[5a,6]C[6])(CCCH){1|B<4>,1|H<1>,4|C<3>}	H(CC[5a]CC)	106.3420	0.064	2	106.3420	0.004	2	106.3420	0.004	2	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CB[5]CH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CB[5]CH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	106.6830	0.088	3	106.6830	0.008	3	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CCHH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	107.6930	0.000	1	107.6930	0.000	1	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCCH)(CF3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	107.3090	0.082	2	107.3090	0.007	2	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCCH)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	106.7650	0.472	2	106.7650	0.223	2	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	107.4090	0.474	2	107.1910	0.255	3	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	106.7550	0.000	1	107.1910	0.255	3	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	107.3220	0.000	1	107.3220	0.000	1	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHH)(CHHO)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|H<1>,1|S<4>,2|C<3>}	H(CC[5a]CC)	106.4080	0.472	2	106.4080	0.223	2	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CCHN)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCCH){2|C<3>,2|H<1>}	H(CC[5a]CC)	107.3770	0.000	1	107.3770	0.000	1	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]C[5a]N[5a])(CCCH){1|H<1>,1|N<3>,4|C<3>}	H(CC[5a]CC)	105.4719	0.277	8	105.4719	0.077	8	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){1|H<1>,3|C<3>}	H(CC[5a]CC)	106.2410	0.000	1	105.9273	0.541	4	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){1|Ni<4>,3|C<3>}	H(CC[5a]CC)	105.9780	1.161	2	105.9273	0.541	4	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]C)(CCCH){3|C<3>}	H(CC[5a]CC)	105.5120	0.000	1	105.9273	0.541	4	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a,6a])(C[5a]N[5a]H)(CCCH){1|H<1>,3|C<3>}	H(CC[5a]CC)	108.0450	0.000	1	108.0450	0.000	1	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]C[6a]N[5a])(CCCH){1|H<1>,5|C<3>}	H(CC[5a]CC)	107.4940	0.000	1	107.4940	0.000	1	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	107.0410	0.000	1	107.0410	0.000	1	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]C[5a])(CHHO)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]S[5a]H)(CCCH){1|H<1>,2|C<3>}	H(CC[5a]CC)	108.3540	0.000	1	108.3540	0.000	1	106.5612	0.859	31	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a,6a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]N[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a,6a]N[5a])(CH3)2(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(N[5a]C[5a]H)(CCCH){1|H<1>,3|C<3>}	H(CC[5a]CC)	107.5210	0.000	1	107.5210	0.000	1	107.5210	0.000	1	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)(CCHO)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CCHH)(CCHO)(H)	C[5a](C[5a]C[5a]C)(C[5a]O[5a]H)(CCCH){1|H<1>}	H(CC[5a]CC)	107.6820	0.000	1	107.6820	0.000	1	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CCHH)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<3>,1|H<1>}	H(CC[5a]CC)	107.3280	0.000	1	107.3008	0.265	5	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CCHH)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|C<4>,1|H<1>}	H(CC[5a]CC)	107.2940	0.595	4	107.3008	0.265	5	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CCHH)2(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CCHH)2(H)	C[5a](C[5a]N[5a]Cl)(C[5a]N[5a]C)(CCCH){1|C<3>}	H(CC[5a]CC)	107.5920	0.000	1	107.5920	0.000	1	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]C)(C[5a]N[5a]H)(CCCH){2|H<1>}	H(CC[5a]CC)	107.9450	0.000	1	107.9450	0.000	1	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){1|Mo<6>,1|C<3>}	H(CC[5a]CC)	107.5980	0.037	2	107.7310	0.079	4	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]H)(C[5a]N[5a]C)(CCCH){2|C<3>}	H(CC[5a]CC)	107.8640	0.406	2	107.7310	0.079	4	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]P)(C[5a]N[5a]H)(CCCH){1|C<4>,1|O<2>}	H(CC[5a]CC)	107.9770	0.000	1	107.9770	0.000	1	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]2)(CH3)2(H)	C[5a](C[5a]C[5a]S)(C[5a]S[5a]C)(CCCH){1|S<2>}	H(CC[5a]CC)	106.8812	0.348	4	106.8812	0.121	4	107.4205	0.248	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CF3)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	H(CC[5a]CC)	107.3980	0.000	1	107.3980	0.000	1	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]H)(CCCH){2|C<3>}	H(CC[5a]CC)	107.6840	0.000	1	107.6840	0.000	1	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CCHH)(CH3)(H)	C[5a](C[5a]C[5a]H)(N[5a]C[5a]H)(CCCH){2|H<1>}	H(CC[5a]CC)	107.8450	0.000	1	107.8450	0.000	1	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6]C[6a])(N[5a]C[5a,6]H)(CCCH){4|C<3>}	H(CC[5a]CC)	107.1350	0.000	1	107.1350	0.000	1	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a,6a]C)(N[5a]C[5a,6a]C)(CCCH){2|C<3>}	H(CC[5a]CC)	107.9740	0.000	1	107.9740	0.000	1	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C)(N[5a]C[5a]C)(CCCH){2|C<3>}	H(CC[5a]CC)	107.4475	0.612	2	107.4475	0.374	2	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){1|C<4>,3|C<3>}	H(CC[5a]CC)	107.0320	0.000	1	107.3730	0.233	2	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]C[6a])(N[5a]C[5a]H)(CCCH){4|C<3>}	H(CC[5a]CC)	107.7140	0.000	1	107.3730	0.233	2	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]B)(CCCH){1|C<4>}	H(CC[5a]CC)	108.3897	1.034	11	108.3897	1.070	11	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[5a]H)(N[5a]N[5a]H)(CCCH){1|C<3>,1|O<1>}	H(CC[5a]CC)	107.3840	0.000	1	107.3840	0.000	1	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]C[6a]N[5a])(N[5a]C[5a]H)(CCCH){1|C<4>,2|C<3>}	H(CC[5a]CC)	107.2563	0.077	3	107.2563	0.006	3	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](C[5a]N[5a]C)(N[5a]C[5a]H)(CCCH){1|P<4>}	H(CC[5a]CC)	107.6440	0.000	1	107.6440	0.000	1	107.8704	0.724	25	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](N[5a]C[5a]C[6a])(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CC)	108.0040	0.387	13	108.0040	0.150	13	107.8734	0.245	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]C)(CCCH){1|C<3>,1|H<1>}	H(CC[5a]CC)	107.0185	0.040	2	107.0185	0.002	2	107.8734	0.245	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:C-4:H-1:	N[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CCCH)	H(CC[5a]CC)	C(C[5a]C[5a]N[5a])(CH3)2(H)	C[5a](N[5a]C[5a]Mo)(C[5a]C[5a]H)(CCCH){1|C<4>,1|H<1>}	H(CC[5a]CC)	107.8795	0.663	2	107.8795	0.439	2	107.8734	0.245	17	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:P-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(CCHH)(PO3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP)	H(CC[5a]CP)	C(C[5a]C[5a,6a]C[5a])(CCHH)(PO3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CCHP){1|C<4>,1|H<1>,2|C<3>}	H(CC[5a]CP)	107.8150	0.000	1	107.8150	0.000	1	107.8150	0.000	1	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C-4:S-4:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS)	H(CC[5a]CS)	C(C[5a]C[5a]N[5a])(CC[6a]HH)(SC[6a]OO)(H)	C[5a](C[5a]C[5a,6a]H)(N[5a]C[5a,6a]S)(CCHS){2|C<3>}	H(CC[5a]CS)	108.4290	0.000	1	108.4290	0.000	1	108.4290	0.000	1	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2Fe)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]C[5a,6a]C[5a])(C[5]C[5]2Fe)(CH3)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[5]CH){1|Br<1>,1|H<1>,2|C<3>}	H(CC[5a]C[5]C)	107.8370	0.000	1	107.8370	0.000	1	107.8370	0.000	1	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	3:4:4:1:	3:3:4:	4:	C[5a]-3:C[5]-4:C-4:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5a]C[5a]2)(C[5]C[5]2C)(CHHN)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[5]CH){1|H<1>}	H(CC[5a]C[5]C)	107.9740	0.728	2	107.9740	0.530	2	107.9740	0.530	2	107.3530	0.886	99	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	2:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	N[5a]-2:O[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]C)(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]C)(C[5a]N[5a]O[5a])(H)2	C[5a](N[5a]C[5a])(O[5a]N[5a])(CC[5]HH){1|C<3>}	H(CC[5a]C[5]H)	108.7854	0.273	8	108.7854	0.074	8	108.7854	0.074	8	108.8383	0.070	10	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	2:2:4:	4:	C[6]-4:C[5a]-3:H-1:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(H)2	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]HH){2|H<1>}	H(CC[5a]C[6]H)	109.0500	0.004	2	109.0500	0.000	2	109.0500	0.000	2	108.8383	0.070	10	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5,5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5,5]C[5,6a]C[5,5]C[5])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5,5]HH)	H(CC[5,5]C[5a]H)	C(C[5,5]C[5,6a]C[5,5]C[5])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5,5]HH){1|C<4>}	H(CC[5,5]C[5a]H)	108.4815	0.054	2	108.4815	0.003	2	108.5210	0.006	3	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5,5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5,5]C[5,6a]N[5,5]O[5])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]C[6])(O[5a]N[5a])(CC[5,5]HH)	H(CC[5,5]C[5a]H)	C(C[5,5]C[5,6a]N[5,5]O[5])(C[5a]C[5a]O[5a])(H)2	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>}	H(CC[5,5]C[5a]H)	108.6000	0.000	1	108.6000	0.000	1	108.5210	0.006	3	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]C)(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]C)(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]N[5a])(CC[5]HH){1|C<4>}	H(CC[5a]C[5]H)	108.2290	0.116	2	108.2290	0.013	2	108.2290	0.013	2	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5,5]H)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	H(CC[5a]C[5]H)	108.8385	1.645	2	108.8385	2.707	2	108.6949	0.465	10	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	H(CC[5a]C[5]H)	109.2275	0.019	2	109.2275	0.000	2	108.6949	0.465	10	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]HH){1|C<4>}	H(CC[5a]C[5]H)	108.4970	0.428	4	108.4970	0.184	4	108.6949	0.465	10	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5a]C[5])(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]HH){1|C<4>,1|H<1>}	H(CC[5a]C[5]H)	108.4145	0.053	2	108.4145	0.003	2	108.6949	0.465	10	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]C[6])(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]C[6])(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	H(CC[5a]C[5]H)	108.7255	0.071	2	108.7255	0.005	2	108.5293	0.152	8	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]F)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]F)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	H(CC[5a]C[5]H)	108.9200	0.017	2	108.9200	0.000	2	108.5293	0.152	8	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]H)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]H)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	H(CC[5a]C[5]H)	108.4180	0.008	2	108.4180	0.000	2	108.5293	0.152	8	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[5]-4:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]S)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH)	H(CC[5a]C[5]H)	C(C[5]C[5,6a]C[5]S)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]HH){2|H<1>}	H(CC[5a]C[5]H)	108.0535	0.446	2	108.0535	0.199	2	108.5293	0.152	8	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[6]-4:C[5a]-3:H-1:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[6]C[6,6a]C[6]O)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[6]C[6,6a]C[6]O)(C[5a]C[5a]O[5a])(H)2	C[5a](C[5a]N[5a]C)(O[5a]C[5a])(CC[6]HH){1|C<4>}	H(CC[5a]C[6]H)	110.6095	0.500	2	110.6095	0.250	2	110.6095	0.250	2	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:2:4:	4:	C[6]-4:C[5a]-3:H-1:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[6]C[6,6a]C[6]O)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6]HH)	H(CC[5a]C[6]H)	C(C[6]C[6,6a]C[6]O)(C[5a]C[5a]S[5a])(H)2	C[5a](C[5a]N[5a]C)(S[5a]C[5a])(CC[6]HH){1|C<4>}	H(CC[5a]C[6]H)	110.8130	2.896	2	110.8130	8.389	2	110.8130	8.389	2	108.8907	1.151	27	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:3:4:	4:	C[3x6]-4:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[3x6]C[6,6]2N[6,6])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[3x6]HH)	H(CC[3x6]C[5a]H)	C(C[3x6]C[6,6]2N[6,6])(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[3x6]HH){1|H<1>}	H(CC[3x6]C[5a]H)	107.4590	0.638	2	107.4590	0.407	2	107.4590	0.407	2	108.1279	0.453	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:3:4:	4:	C[6,6]-4:C[5a]-3:H-1:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[6,6]C[3x6]N[6,6]H)(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6,6]HH)	H(CC[6,6]C[5a]H)	C(C[6,6]C[3x6]N[6,6]H)(C[5a]C[5a,6a]C[5a])(H)2	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]C)(CC[6,6]HH){2|C<3>,2|H<1>}	H(CC[6,6]C[5a]H)	107.6882	0.115	4	107.6882	0.013	4	107.6882	0.013	4	108.1279	0.453	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:3:4:	4:	C[6]-4:C[5a]-3:H-1:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[6]C[6]N[6]H)(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[6]C[6]N[6]H)(C[5a]C[5a]2)(H)2	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HH){1|H<1>}	H(CC[5a]C[6]H)	109.0490	0.028	2	109.0490	0.001	2	109.0490	0.001	2	108.1279	0.453	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:3:4:	4:	C[6]-4:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[6]C[6,6a]N[6]H)(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[6]C[6,6a]N[6]H)(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]C[5a]N)(N[5a]N[5a]H)(CC[6]HH){1|C<4>}	H(CC[5a]C[6]H)	108.7270	0.037	2	108.7270	0.001	2	108.5460	0.099	3	108.1279	0.453	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:1:1:	3:3:4:	4:	C[6]-4:C[5a]-3:H-1:H-1:	C[5a]-3:N[5a]-3:C-4:	C-4:	C(C[6]N[5a,6]C[6]H)(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6]HH)	H(CC[5a]C[6]H)	C(C[6]N[5a,6]C[6]H)(C[5a]C[5a]N[5a])(H)2	C[5a](C[5a]N[5a]H)(N[5a]C[5a]C)(CC[6]HH){1|H<1>,1|O<1>}	H(CC[5a]C[6]H)	108.1840	0.000	1	108.1840	0.000	1	108.5460	0.099	3	108.1279	0.453	11	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:2:1:	3:2:4:	4:	C[5,6]-4:C[5a]-3:O-2:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO)	H(CC[5,6]C[5a]O)	C(C[5,6]C[5,5,6]C[5,6]H)(C[5a]C[5a]O[5a])(OH)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5,6]HO){2|H<1>}	H(CC[5,6]C[5a]O)	108.9110	0.000	1	108.9110	0.000	1	108.9110	0.000	1	108.9110	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:2:1:	3:3:4:	4:	C[3x6]-4:C[5a]-3:O-2:H-1:	C[5a,6a]-3:C[5a]-3:C-4:	C-4:	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HO)	H(CC[3x6]C[5a]O)	C(C[3x6]C[6,6]N[6,6]S[6,6])(C[5a]C[5a,6a]C[5a])(OH)(H)	C[5a](C[5a,6a]C[5a,6a]C[6a])(C[5a]N[5a]H)(CC[3x6]HO){2|C<3>,2|H<1>}	H(CC[3x6]C[5a]O)	108.2070	0.000	1	108.2070	0.000	1	108.2070	0.000	1	108.0547	0.226	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:2:1:	3:3:4:	4:	C[6]-4:C[5a]-3:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[6]C[5,6]C[6]C)(C[5a]C[5a]2)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	H(CC[5a]C[6]O)	C(C[6]C[5,6]C[6]C)(C[5a]C[5a]2)(OH)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	H(CC[5a]C[6]O)	108.6020	0.000	1	108.6020	0.000	1	108.0040	0.323	3	108.0547	0.226	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:2:1:	3:3:4:	4:	C[6]-4:C[5a]-3:O-2:H-1:	C[5a]-3:C[5a]-3:C-4:	C-4:	C(C[6]C[6,6]C[6]C)(C[5a]C[5a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO)	H(CC[5a]C[6]O)	C(C[6]C[6,6]C[6]C)(C[5a]C[5a]2)(OC)(H)	C[5a](C[5a]C[5a]H)(C[5a]O[5a]H)(CC[6]HO){1|H<1>}	H(CC[5a]C[6]O)	107.7050	0.332	2	107.7050	0.110	2	108.0040	0.323	3	108.0547	0.226	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:3:1:	3:2:4:	4:	C[5]-4:C[5a]-3:C-3:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5]C[5,5]O[5]H)(C[5a]C[5a]O[5a])(CCC)(H)	C[5a](C[5a]C[5a]H)(O[5a]C[5a])(CC[5]CH){2|C<4>}	H(CC[5a]C[5]C)	105.1950	0.000	1	105.1950	0.000	1	105.1950	0.000	1	105.1950	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:3:1:	3:4:3:	4:	C[5]-4:C[5a]-3:C[6a]-3:H-1:	C[5a]-3:C-4:C[5a]-3:	C-4:	C(C[5]C[5]2Fe)(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(CC[6a]C[5]H)(C[5a]N[5a]C)	H(CC[5a]C[6a]C[5])	C(C[5]C[5]2Fe)(C[5a]C[5a]2)(C[6a]C[6a]2)(H)	C[5a](C[5a]C[6a]N[5a])(CC[6a]C[5]H)(C[5a]N[5a]C){1|H<1>,2|C<3>}	H(CC[5a]C[6a]C[5])	106.5610	0.000	1	106.5610	0.000	1	106.5610	0.000	1	106.5610	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:3:1:	4:3:2:	4:	C[5]-4:C[5a]-3:C[6a]-3:H-1:	C-4:C[5a]-3:O[5a]-2:	C-4:	C(C[5]C[5,6a]N[5]H)(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a])	H(CC[5a]C[6a]C[5])	C(C[5]C[5,6a]N[5]H)(C[5a]C[5a]O[5a])(C[6a]C[6a]2)(H)	C[5a](CC[6a]C[5]H)(C[5a]C[5a]H)(O[5a]C[5a]){1|C<3>,1|H<1>}	H(CC[5a]C[6a]C[5])	106.5910	0.000	1	106.5910	0.000	1	106.5910	0.000	1	106.5910	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:4:1:	2:2:4:	4:	C[6]-4:C[5a]-3:C-4:H-1:	N[5a]-2:S[5a]-2:C-4:	C-4:	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH)	H(CC[5a]C[6]C)	C(C[6]C[6,6a]C[6]O)(C[5a]N[5a]S[5a])(CH3)(H)	C[5a](N[5a]C[5a])(S[5a]C[5a])(CC[6]CH){1|C<3>,1|H<1>}	H(CC[5a]C[6]C)	105.5380	0.000	1	105.5380	0.000	1	105.5380	0.000	1	105.5380	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:4:1:	3:2:4:	4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5]C[5,6]C[5]H)(C[5a]C[5a]O[5a])(CH3)(H)	C[5a](C[5a]C[5a]C)(O[5a]N[5a])(CC[5]CH){1|C<4>}	H(CC[5a]C[5]C)	108.1150	0.000	1	108.1150	0.000	1	107.5340	0.675	2	107.5143	0.350	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:4:1:	3:2:4:	4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5a]-3:O[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5]C[5,6a]C[5]O)(C[5a]C[5a]O[5a])(CH3)(H)	C[5a](C[5a]C[5a]N)(O[5a]N[5a])(CC[5]CH){1|C<4>}	H(CC[5a]C[5]C)	106.9530	0.000	1	106.9530	0.000	1	107.5340	0.675	2	107.5143	0.350	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:4:1:	3:2:4:	4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5]C[5,6a]C[5]N)(C[5a]C[5a]S[5a])(CHHN)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	H(CC[5a]C[5]C)	107.9260	0.000	1	107.9260	0.000	1	107.4945	0.372	2	107.5143	0.350	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	4:3:4:1:	3:2:4:	4:	C[5]-4:C[5a]-3:C-4:H-1:	C[5a]-3:S[5a]-2:C-4:	C-4:	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH)	H(CC[5a]C[5]C)	C(C[5]C[6a]C[5]O[5])(C[5a]C[5a]S[5a])(CCHH)(H)	C[5a](C[5a]C[5a]H)(S[5a]C[5a])(CC[5]CH){2|H<1>}	H(CC[5a]C[5]C)	107.0630	0.000	1	107.0630	0.000	1	107.4945	0.372	2	107.5143	0.350	4	109.3087	0.911	24412	109.3087	0.911	24412
490	727	951	0:SP3_SP-NON_SP2	C	C[5a]	H	6:3:2:1:	4:3:3:	4:	C[5x3,5x5,20x6]-6:C[5a]-3:O-2:H-1:	C-4:C[5a]-3:N[5a]-3:	C-4:	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H)	H(CC[5x3,5x5,20x6]C[5a]O)	C(C[5x3,5x5,20x6]B[5x3,5x5,20x6]4C[5x3,5x5,20x6])(C[5a]C[5a]N[5a])(OH)(H)	C[5a](CC[5x3,5x5,20x6]HO)(C[5a]C[5a]H)(N[5a]C[5a]H){2|H<1>}	H(CC[5x3,5x5,20x6]C[5a]O)	108.3920	0.000	1	108.3920	0.000	1	108.3920	0.000	1	108.3920	0.000	1	109.3087	0.911	24412	109.3087	0.911	24412